-[ bondtypes ]
- ; i j func b0 kb
- OW HW 1 0.10000 209200.0
- OH HO 1 0.10000 209200.0
- N1 HN 1 0.10000 209200.0
- N2 HN 1 0.10000 209200.0
- C1 H 1 0.10900 209200.0
- C2 H 1 0.10900 209200.0
- C3 H 1 0.10900 209200.0
- CP H 1 0.10900 209200.0
- C1 O 1 0.14370 209200.0
- C2 O2 1 0.14370 209200.0
- C2 OR 1 0.14370 209200.0
- C1 OH 1 0.14390 209200.0
- C2 OH 1 0.14390 209200.0
- C3 OH 1 0.14390 209200.0
- C1 N 1 0.14670 209200.0
- C1 N1 1 0.14670 209200.0
- C1 N2 1 0.14670 209200.0
- C2 N 1 0.14670 209200.0
- C2 N1 1 0.14670 209200.0
- C2 N2 1 0.14670 209200.0
- C3 N 1 0.14670 209200.0
- C3 N1 1 0.14670 209200.0
- C3 N2 1 0.14670 209200.0
- CP N 1 0.14670 209200.0
- CP N1 1 0.14670 209200.0
- CP N2 1 0.14670 209200.0
- C1 M1 1 0.14720 209200.0
- C1 M2 1 0.14720 209200.0
- C1 M3 1 0.14720 209200.0
- C2 M1 1 0.14720 209200.0
- C2 M2 1 0.14720 209200.0
- C2 M3 1 0.14720 209200.0
- C3 M1 1 0.14720 209200.0
- C3 M2 1 0.14720 209200.0
- C3 M3 1 0.14720 209200.0
- C1 C1 1 0.15250 209200.0
- C1 C2 1 0.15250 209200.0
- C1 C3 1 0.15250 209200.0
- C2 C2 1 0.15250 209200.0
- C2 C3 1 0.15250 209200.0
- C3 C3 1 0.15250 209200.0
- CP CP 1 0.15190 209200.0
- C1 CP 1 0.14980 209200.0
- A6 H 1 0.10900 209200.0
- A5 H 1 0.10900 209200.0
- A7 H 1 0.10900 209200.0
- A6 C1 1 0.15260 209200.0
- A6 C2 1 0.15260 209200.0
- A6 C3 1 0.15260 209200.0
- A6 OH 1 0.13780 209200.0
- A7 C1 1 0.15260 209200.0
- A7 C2 1 0.15260 209200.0
- A7 C3 1 0.15260 209200.0
- Aprime C1 1 0.15260 209200.0
- Abis C1 1 0.15260 209200.0
- Aprime C2 1 0.15260 209200.0
- Aprime C3 1 0.15260 209200.0
- Abis C2 1 0.15260 209200.0
- Abis C3 1 0.15260 209200.0
- Aprime O 1 0.12360 418400.0
- Aprime OH 1 0.12360 418400.0
- Abis Obis 1 0.12230 418400.0
- Aprime N 1 0.13220 418400.0
- Aprime N1 1 0.13220 418400.0
- Aprime N2 1 0.13220 418400.0
- A5 N 1 0.13340 418400.0
- A5 N1 1 0.13340 418400.0
- A5 N2 1 0.13340 418400.0
- A5 C1 1 0.15160 209200.0
- A5 C2 1 0.15160 209200.0
- A5 C3 1 0.15160 209200.0
- A5 A5 1 0.13760 418400.0
- A5 A7 1 0.14510 418400.0
- A5 L5 1 0.13340 418400.0
- A6 O 1 0.12280 418400.0
- A6 O2 1 0.12280 418400.0
- A6 OR 1 0.12280 418400.0
- A6 A6 1 0.13890 418400.0
- A6 A7 1 0.14110 418400.0
- A6 M1 1 0.13350 418400.0
- A6 M2 1 0.13350 418400.0
- A6 M3 1 0.13350 418400.0
- A7 N 1 0.13670 418400.0
- A7 N2 1 0.13670 418400.0
- A7 N1 1 0.13430 418400.0
- A7 A7 1 0.13640 418400.0
- SH H 1 0.13300 209200.0
- S C2 1 0.18080 209200.0
- S C3 1 0.18080 209200.0
- SH C2 1 0.18080 209200.0
- S S 1 0.20150 209200.0
- M1 HN 1 0.10000 209200.0
- M2 HN 1 0.10000 209200.0
- M3 HN 1 0.10000 209200.0
- A6 N 1 0.13550 418400.0
- A6 N1 1 0.13550 418400.0
- A6 N2 1 0.13550 418400.0
- A6 L5 1 0.13550 418400.0
- A6 L6 1 0.13550 418400.0
- A7 L5 1 0.13670 418400.0
- A7 L6 1 0.13670 418400.0
- P OP 1 0.14800 418400.0
- P O2 1 0.15940 209200.0
- Y A6 1 0.13960 418400.0
- Y Aprime 1 0.13960 418400.0
- Y R 1 0.13840 418400.0
- Y W 1 0.13840 418400.0
- Z C2 1 0.15170 209200.0
- Z C3 1 0.15170 209200.0
- Z A6 1 0.14900 418400.0
- Z Aprime 1 0.14900 418400.0
- Z Y 1 0.14440 418400.0
- Z Z 1 0.13570 418400.0
- FE N 1 0.19800 58576.0
- FE N1 1 0.19800 58576.0
- FE N2 1 0.19800 58576.0
- FE W 1 0.19800 58576.0
- OF FE 1 0.16320 58576.0 ; iron-oxygen bond
- OF OF 1 0.12240 418400.0
-
-;[ constrainttypes ]
-
-[ angletypes ]
- ; i j k func th0 cth
- HW OW HW 1 109.47 502.08
- C1 OH HO 1 110.00 502.08
- C2 OH HO 1 110.00 502.08
- C3 OH HO 1 110.00 502.08
- Aprime OH HO 1 110.00 502.08
- A6 OH HO 1 110.00 502.08
- C1 C1 Abis 1 110.10 502.08
- C2 C1 Abis 1 110.10 502.08
- C3 C1 Abis 1 110.10 502.08
- HN N2 HN 1 120.00 502.08
- CP N1 HN 1 119.50 502.08
- CP N2 HN 1 119.50 502.08
- C1 N1 HN 1 119.50 502.08
- C1 N2 HN 1 119.50 502.08
- C2 N1 HN 1 119.50 502.08
- C2 N2 HN 1 119.50 502.08
- C3 N1 HN 1 119.50 502.08
- C3 N2 HN 1 119.50 502.08
- A6 N1 HN 1 119.60 502.08
- A6 N2 HN 1 119.60 502.08
- A5 N1 HN 1 119.60 502.08
- A5 N2 HN 1 119.60 502.08
- A7 N1 HN 1 119.60 502.08
- A7 N2 HN 1 119.60 502.08
- Aprime N1 HN 1 119.60 502.08
- Aprime N2 HN 1 119.60 502.08
- N2 Aprime N2 1 113.00 502.08
- C2 Aprime C3 1 118.00 502.08
- C1 N C1 1 112.40 502.08
- C1 N C2 1 112.40 502.08
- C1 N C3 1 112.40 502.08
- C1 N1 CP 1 112.40 502.08
- C1 N1 C1 1 112.40 502.08
- C1 N1 C2 1 112.40 502.08
- C1 N1 C3 1 112.40 502.08
- C1 N2 CP 1 112.40 502.08
- C1 N2 C1 1 112.40 502.08
- C1 N2 C2 1 112.40 502.08
- C1 N2 C3 1 112.40 502.08
- C2 N C2 1 112.40 502.08
- C2 N C3 1 112.40 502.08
- C2 N1 C2 1 112.40 502.08
- C2 N1 C3 1 112.40 502.08
- C2 N2 C2 1 112.40 502.08
- C2 N2 C3 1 112.40 502.08
- C3 N C3 1 112.40 502.08
- C3 N1 C3 1 112.40 502.08
- C3 N2 C3 1 112.40 502.08
- C1 N CP 1 112.40 502.08
- A6 N C1 1 121.30 502.08
- A6 N C2 1 121.30 502.08
- A6 N C3 1 121.30 502.08
- A6 N1 C1 1 121.30 502.08
- A6 N1 C2 1 121.30 502.08
- A6 N1 C3 1 121.30 502.08
- A6 N2 C1 1 121.30 502.08
- A6 N2 C2 1 121.30 502.08
- A6 N2 C3 1 121.30 502.08
- A5 N C1 1 121.30 502.08
- A5 N C2 1 121.30 502.08
- A5 N C3 1 121.30 502.08
- A5 N1 C1 1 121.30 502.08
- A5 N1 C2 1 121.30 502.08
- A5 N1 C3 1 121.30 502.08
- A5 N2 C1 1 121.30 502.08
- A5 N2 C2 1 121.30 502.08
- A5 N2 C3 1 121.30 502.08
- A7 N C1 1 121.30 502.08
- A7 N C2 1 121.30 502.08
- A7 N C3 1 121.30 502.08
- A7 N1 C1 1 121.30 502.08
- A7 N1 C2 1 121.30 502.08
- A7 N1 C3 1 121.30 502.08
- A7 N2 C1 1 121.30 502.08
- A7 N2 C2 1 121.30 502.08
- A7 N2 C3 1 121.30 502.08
- Aprime N C1 1 121.30 502.08
- Aprime N C2 1 121.30 502.08
- Aprime N C3 1 121.30 502.08
- Aprime N1 C1 1 121.30 502.08
- Aprime N1 C2 1 121.30 502.08
- Aprime N1 C3 1 121.30 502.08
- Aprime N2 C1 1 121.30 502.08
- Aprime N2 C2 1 121.30 502.08
- Aprime N2 C3 1 121.30 502.08
- A5 N A5 1 108.00 1004.16
- A5 N1 A5 1 108.00 1004.16
- A5 N2 A5 1 108.00 1004.16
- A5 N1 A7 1 108.00 1004.16
- H C1 H 1 109.50 502.08
- H C2 H 1 109.50 502.08
- H C3 H 1 109.50 502.08
- H CP H 1 109.50 502.08
- O C1 H 1 109.00 502.08
- OH C1 H 1 109.00 502.08
- OH C2 H 1 109.00 502.08
- OH C3 H 1 109.00 502.08
- O2 C2 H 1 109.00 502.08
- OR C2 H 1 109.00 502.08
- O C1 C1 1 109.50 502.08
- O C1 C2 1 109.50 502.08
- O C1 C3 1 109.50 502.08
- OH C1 C1 1 107.90 502.08
- OH C1 C2 1 107.90 502.08
- OH C1 C3 1 107.90 502.08
- OH C2 C1 1 107.90 502.08
- OH C2 C2 1 107.90 502.08
- OH C2 C3 1 107.90 502.08
- O2 C2 C1 1 109.50 502.08
- O2 C2 C2 1 109.50 502.08
- O2 C2 C3 1 109.50 502.08
- OR C2 C1 1 109.50 502.08
- OR C2 C2 1 109.50 502.08
- OR C2 C3 1 109.50 502.08
- C1 C1 H 1 109.50 502.08
- C1 C2 H 1 109.50 502.08
- C1 C3 H 1 109.50 502.08
- C1 CP H 1 109.50 502.08
- C2 C1 H 1 109.50 502.08
- C2 C2 H 1 109.50 502.08
- C2 C3 H 1 109.50 502.08
- C3 C1 H 1 109.50 502.08
- C3 C2 H 1 109.50 502.08
- C3 C3 H 1 109.50 502.08
- CP C1 H 1 109.50 502.08
- CP CP H 1 109.50 502.08
- N C1 H 1 109.50 502.08
- N C2 H 1 109.50 502.08
- N C3 H 1 109.50 502.08
- N CP H 1 109.50 502.08
- N1 CP H 1 109.50 502.08
- N1 C1 H 1 109.50 502.08
- N1 C2 H 1 109.50 502.08
- N1 C3 H 1 109.50 502.08
- N2 CP H 1 109.50 502.08
- N2 C1 H 1 109.50 502.08
- N2 C2 H 1 109.50 502.08
- N2 C3 H 1 109.50 502.08
- M1 C1 H 1 109.50 502.08
- M1 C2 H 1 109.50 502.08
- M1 C3 H 1 109.50 502.08
- M2 C1 H 1 109.50 502.08
- M2 C2 H 1 109.50 502.08
- M2 C3 H 1 109.50 502.08
- M3 C1 H 1 109.50 502.08
- M3 C2 H 1 109.50 502.08
- M3 C3 H 1 109.50 502.08
- M1 C1 C1 1 111.00 502.08
- M1 C1 C2 1 111.00 502.08
- M1 C1 C3 1 111.00 502.08
- M1 C2 C1 1 111.00 502.08
- M1 C2 C2 1 111.00 502.08
- M1 C2 C3 1 111.00 502.08
- M2 C1 C1 1 111.00 502.08
- M2 C1 C2 1 111.00 502.08
- M2 C1 C3 1 111.00 502.08
- M2 C2 C1 1 111.00 502.08
- M2 C2 C2 1 111.00 502.08
- M2 C2 C3 1 111.00 502.08
- M3 C1 C1 1 111.00 502.08
- M3 C1 C2 1 111.00 502.08
- M3 C1 C3 1 111.00 502.08
- M3 C2 C1 1 111.00 502.08
- M3 C2 C2 1 111.00 502.08
- M3 C2 C3 1 111.00 502.08
- A6 C1 H 1 109.50 502.08
- A6 C2 H 1 109.50 502.08
- A6 C3 H 1 109.50 502.08
- A5 C1 H 1 109.50 502.08
- A5 C2 H 1 109.50 502.08
- A5 C3 H 1 109.50 502.08
- A7 C1 H 1 109.50 502.08
- A7 C2 H 1 109.50 502.08
- A7 C3 H 1 109.50 502.08
- Aprime C1 H 1 109.50 502.08
- Aprime C2 H 1 109.50 502.08
- Aprime C3 H 1 109.50 502.08
- Abis C2 H 1 109.50 502.08
- Abis C3 H 1 109.50 502.08
- Abis C1 H 1 109.50 502.08
- C1 C1 N 1 109.10 502.08
- C1 C1 N1 1 109.10 502.08
- C1 C1 N2 1 109.10 502.08
- C1 C2 N 1 109.10 502.08
- C1 C2 N1 1 109.10 502.08
- C1 C2 N2 1 109.10 502.08
- C2 C1 N 1 109.10 502.08
- C2 C1 N1 1 109.10 502.08
- C2 C1 N2 1 109.10 502.08
- C2 C2 N 1 109.10 502.08
- C2 C2 N1 1 109.10 502.08
- C2 C2 N2 1 109.10 502.08
- C3 C1 N 1 109.10 502.08
- C3 C1 N1 1 109.10 502.08
- C3 C1 N2 1 109.10 502.08
- C3 C2 N 1 109.10 502.08
- C3 C2 N1 1 109.10 502.08
- C3 C2 N2 1 109.10 502.08
- CP C1 N 1 104.00 502.08
- CP C1 N1 1 109.10 502.08
- CP C1 N2 1 109.10 502.08
- A6 C1 N 1 111.30 502.08
- A6 C1 N1 1 111.30 502.08
- A6 C1 N2 1 111.30 502.08
- A6 C2 N 1 111.30 502.08
- A6 C2 N1 1 111.30 502.08
- A6 C2 N2 1 111.30 502.08
- A5 C1 N 1 111.30 502.08
- A5 C1 N1 1 111.30 502.08
- A5 C1 N2 1 111.30 502.08
- A5 C2 N 1 111.30 502.08
- A5 C2 N1 1 111.30 502.08
- A5 C2 N2 1 111.30 502.08
- A7 C1 N 1 111.30 502.08
- A7 C1 N1 1 111.30 502.08
- A7 C1 N2 1 111.30 502.08
- A7 C2 N 1 111.30 502.08
- A7 C2 N1 1 111.30 502.08
- A7 C2 N2 1 111.30 502.08
- Aprime C1 N 1 111.30 502.08
- Aprime C1 N1 1 111.30 502.08
- Aprime C1 N2 1 111.30 502.08
- Aprime C2 N 1 111.30 502.08
- Aprime C2 N1 1 111.30 502.08
- Aprime C2 N2 1 111.30 502.08
- Abis C2 N 1 111.30 502.08
- Abis C2 N1 1 111.30 502.08
- Abis C2 N2 1 111.30 502.08
- A6 C1 M1 1 111.30 502.08
- A6 C1 M2 1 111.30 502.08
- A6 C1 M3 1 111.30 502.08
- A6 C2 M1 1 111.30 502.08
- A6 C2 M2 1 111.30 502.08
- A6 C2 M3 1 111.30 502.08
- A5 C1 M1 1 111.30 502.08
- A5 C1 M2 1 111.30 502.08
- A5 C1 M3 1 111.30 502.08
- A5 C2 M1 1 111.30 502.08
- A5 C2 M2 1 111.30 502.08
- A5 C2 M3 1 111.30 502.08
- A7 C1 M1 1 111.30 502.08
- A7 C1 M2 1 111.30 502.08
- A7 C1 M3 1 111.30 502.08
- A7 C2 M1 1 111.30 502.08
- A7 C2 M2 1 111.30 502.08
- A7 C2 M3 1 111.30 502.08
- Aprime C1 M1 1 111.30 502.08
- Aprime C1 M2 1 111.30 502.08
- Aprime C1 M3 1 111.30 502.08
- Aprime C2 M1 1 111.30 502.08
- Aprime C2 M2 1 111.30 502.08
- Aprime C2 M3 1 111.30 502.08
- Abis C2 M1 1 111.30 502.08
- Abis C2 M2 1 111.30 502.08
- Abis C2 M3 1 111.30 502.08
- Abis C1 M1 1 111.30 502.08
- Abis C1 M2 1 111.30 502.08
- Abis C1 M3 1 111.30 502.08
- Abis C1 N 1 111.30 502.08
- Abis C1 N1 1 111.30 502.08
- Abis C1 N2 1 111.30 502.08
- C1 C1 C1 1 111.40 502.08
- C1 C1 C2 1 111.40 502.08
- C1 C1 C3 1 111.40 502.08
- C1 C2 C1 1 111.40 502.08
- C1 C2 C2 1 111.40 502.08
- C1 C2 C3 1 111.40 502.08
- C1 CP CP 1 107.20 502.08
- C2 C1 C2 1 111.40 502.08
- C2 C1 C3 1 111.40 502.08
- C2 C2 C2 1 111.40 502.08
- C2 C2 C3 1 111.40 502.08
- C3 C1 C3 1 111.40 502.08
- C3 C2 C3 1 111.40 502.08
- CP CP CP 1 103.90 502.08
- N CP CP 1 105.10 502.08
- N1 CP CP 1 105.10 502.08
- N2 CP CP 1 105.10 502.08
- Aprime N CP 1 125.80 502.08
- A6 C1 C1 1 114.10 502.08
- A6 C1 C2 1 114.10 502.08
- A6 C1 C3 1 114.10 502.08
- A6 C2 C1 1 114.10 502.08
- A6 C2 C2 1 114.10 502.08
- A6 C2 C3 1 114.10 502.08
- A5 C1 C1 1 113.90 502.08
- A5 C1 C2 1 113.90 502.08
- A5 C1 C3 1 113.90 502.08
- A5 C2 C1 1 113.90 502.08
- A5 C2 C2 1 113.90 502.08
- A5 C2 C3 1 113.90 502.08
- A7 C1 C1 1 110.10 502.08
- A7 C1 C2 1 110.10 502.08
- A7 C1 C3 1 110.10 502.08
- A7 C2 C1 1 110.10 502.08
- A7 C2 C2 1 110.10 502.08
- A7 C2 C3 1 110.10 502.08
- Aprime C1 C1 1 110.10 502.08
- Aprime C1 C2 1 110.10 502.08
- Aprime C1 C3 1 110.10 502.08
- Aprime C1 CP 1 111.90 502.08
- Abis C1 CP 1 110.10 502.08
- Aprime C2 C1 1 110.10 502.08
- Aprime C2 C2 1 110.10 502.08
- Aprime C2 C3 1 110.10 502.08
- Abis C2 C1 1 110.10 502.08
- Abis C2 C2 1 110.10 502.08
- Abis C2 C3 1 110.10 502.08
- S C2 C1 1 115.50 502.08
- S C2 C2 1 115.50 502.08
- S C2 C3 1 115.50 502.08
- SH C2 C1 1 115.50 502.08
- SH C2 C2 1 115.50 502.08
- SH C2 C3 1 115.50 502.08
- S C2 H 1 110.00 502.08
- S C3 H 1 110.00 502.08
- SH C2 H 1 110.00 502.08
- C2 SH H 1 110.00 502.08
- H A6 H 1 120.00 502.08
- H A5 H 1 120.00 502.08
- H A7 H 1 120.00 502.08
- A6 A6 H 1 120.00 502.08
- A6 A7 H 1 120.00 502.08
- A5 A5 H 1 126.00 502.08
- A5 A7 H 1 120.00 502.08
- A7 A6 H 1 120.00 502.08
- A7 A5 H 1 126.00 502.08
- A7 A7 H 1 120.00 502.08
- O A6 O 1 120.00 502.08
- O Aprime O 1 120.00 502.08
- OH Aprime O 1 120.00 502.08
- O2 A6 O 1 120.00 502.08
- OR A6 O 1 120.00 502.08
- N A6 H 1 120.00 502.08
- N A5 H 1 126.00 502.08
- N A7 H 1 120.00 502.08
- N1 A6 H 1 120.00 502.08
- N1 A5 H 1 126.00 502.08
- N1 A7 H 1 120.00 502.08
- N2 A6 H 1 120.00 502.08
- N2 A5 H 1 126.00 502.08
- N2 A7 H 1 120.00 502.08
- N Aprime O 1 123.50 1004.16
- N1 Aprime O 1 123.50 1004.16
- N2 Aprime O 1 123.50 1004.16
- C1 Aprime O 1 121.00 502.08
- C1 Aprime OH 1 121.00 502.08
- C2 Aprime O 1 121.00 502.08
- C2 Aprime OH 1 121.00 502.08
- C3 Aprime O 1 121.00 502.08
- C3 Aprime C3 1 121.00 502.08
- C1 Aprime N 1 115.50 502.08
- C1 Aprime N1 1 115.50 502.08
- C1 Aprime N2 1 115.50 502.08
- C2 Aprime N 1 115.50 502.08
- C2 Aprime N1 1 115.50 502.08
- C2 Aprime N2 1 115.50 502.08
- C3 Aprime N 1 115.50 502.08
- C3 Aprime N1 1 115.50 502.08
- C3 Aprime N2 1 115.50 502.08
- Obis Abis C1 1 117.70 502.08
- Obis Abis C2 1 117.70 502.08
- Obis Abis C3 1 117.70 502.08
- Obis Abis Obis 1 124.60 1004.16
- C2 A5 A5 1 126.00 502.08
- C2 A5 L5 1 126.00 502.08
- L5 A5 H 1 126.00 502.08
- C2 A5 A7 1 126.00 502.08
- A5 A5 N 1 108.00 1004.16
- A5 A5 N1 1 108.00 1004.16
- A5 A5 N2 1 108.00 1004.16
- A5 A5 L5 1 108.00 1004.16
- N1 A5 L5 1 108.00 1004.16
- C2 A5 N1 1 126.00 502.08
- A7 A5 A5 1 108.00 1004.16
- M1 A6 M1 1 120.00 1004.16
- M1 A6 M2 1 120.00 1004.16
- M1 A6 M3 1 120.00 1004.16
- M2 A6 M2 1 120.00 1004.16
- M2 A6 M3 1 120.00 1004.16
- M3 A6 M3 1 120.00 1004.16
- A6 A6 C1 1 120.10 502.08
- A6 A6 C2 1 120.10 502.08
- A6 A6 C3 1 120.10 502.08
- A6 A6 A6 1 120.00 1004.16
- A6 A6 OH 1 118.40 502.08
- A7 A6 A6 1 120.00 1004.16
- A5 A7 A7 1 108.00 1004.16
- A7 A7 A6 1 120.00 1004.16
- A5 A7 A6 1 132.00 1004.16
- N A7 A6 1 132.00 502.08
- N1 A7 A6 1 132.00 502.08
- N2 A7 A6 1 132.00 502.08
- N1 A7 A7 1 108.00 1004.16
- L5 A7 A6 1 132.00 502.08
- L6 A7 A6 1 132.00 502.08
- C2 S C2 1 99.10 502.08
- C2 S C3 1 99.10 502.08
- S S C2 1 104.30 502.08
- HN M2 HN 1 120.00 502.08
- HN M3 HN 1 109.50 502.08
- C1 M1 HN 1 119.50 502.08
- C1 M2 HN 1 119.50 502.08
- C1 M3 HN 1 109.50 502.08
- C2 M1 HN 1 119.50 502.08
- C2 M2 HN 1 119.50 502.08
- C2 M3 HN 1 109.50 502.08
- C3 M1 HN 1 119.50 502.08
- C3 M2 HN 1 119.50 502.08
- C3 M3 HN 1 109.50 502.08
- A6 M1 HN 1 119.60 502.08
- A6 M2 HN 1 119.60 502.08
- A6 M3 HN 1 119.60 502.08
- A6 M1 C1 1 123.20 502.08
- A6 M1 C2 1 123.20 502.08
- A6 M1 C3 1 123.20 502.08
- A6 M2 C1 1 123.20 502.08
- A6 M2 C2 1 123.20 502.08
- A6 M2 C3 1 123.20 502.08
- A6 M3 C1 1 123.20 502.08
- A6 M3 C2 1 123.20 502.08
- A6 M3 C3 1 123.20 502.08
- A5 L5 A5 1 108.00 1004.16
- A6 N1 A6 1 120.00 502.08
- OH C1 N 1 109.50 502.08
- OH C1 N1 1 109.50 502.08
- OH C1 N2 1 109.50 502.08
- C3 A7 A6 1 108.86 502.08
- C3 A7 A7 1 132.53 502.08
- L5 A7 A7 1 108.00 502.08
- A7 A7 L6 1 120.00 502.08
- A5 L5 A7 1 108.00 502.08
- A6 L5 A7 1 119.33 502.08
- N1 A5 N1 1 108.00 1004.16
- Y A6 H 1 120.00 502.08
- Z C2 H 1 110.00 502.08
- Z C3 H 1 110.00 502.08
- Z A6 H 1 120.00 502.08
- A6 N FE 1 120.00 502.08
- A6 N1 FE 1 120.00 502.08
- A6 N2 FE 1 120.00 502.08
- A5 N FE 1 120.00 502.08
- A5 N1 FE 1 120.00 502.08
- A5 N2 FE 1 120.00 502.08
- A7 N FE 1 120.00 502.08
- A7 N1 FE 1 120.00 502.08
- A7 N2 FE 1 120.00 502.08
- Aprime N FE 1 120.00 502.08
- Aprime N1 FE 1 120.00 502.08
- Aprime N2 FE 1 120.00 502.08
- Y R Y 1 105.40 1004.16
- Y A6 Y 1 124.50 502.08
- Y Aprime Y 1 124.50 502.08
- Y W Y 1 105.40 502.08
- FE W Y 1 127.30 502.08
- R Y A6 1 125.50 1004.16
- R Y Aprime 1 125.50 1004.16
- W Y A6 1 125.20 1004.16
- W Y Aprime 1 125.20 1004.16
- Z Y A6 1 124.20 1004.16
- Z Y Aprime 1 124.20 1004.16
- Z Y R 1 109.50 1004.16
- Z Y W 1 109.50 1004.16
- Y Z C2 1 125.40 502.08
- Y Z C3 1 125.40 502.08
- Y Z A6 1 124.40 1004.16
- Y Z Aprime 1 124.40 1004.16
- Z Z C2 1 127.50 502.08
- Z Z C3 1 127.50 502.08
- Z Z A6 1 128.40 1004.16
- Z Z Aprime 1 128.40 1004.16
- Z Z Y 1 107.00 1004.16
- Z C2 C1 1 109.50 502.08
- Z C2 C2 1 109.50 502.08
- Z C2 C3 1 109.50 502.08
- Z A6 A6 1 120.00 1004.16
- Z A6 A7 1 120.00 1004.16
- W FE N 1 90.00 502.08
- W FE N1 1 90.00 502.08
- W FE N2 1 90.00 502.08
- W FE W 1 180.00 502.08
- OF FE N 1 180.00 502.08
- OF FE N1 1 180.00 502.08
- OF FE N2 1 180.00 502.08
- OF FE W 1 90.00 502.08
- OF OF FE 1 120.00 502.08
-
-
-[ dihedraltypes ]
-; Encad proper dihedrals. Note that there is a difference pf
-; sign in the cosine definition between Gromacs and Encad. All angle values
-; here are thus offset 180 degrees.
- ; i l func q0 cq
- C1 A6 A6 H 1 180.00 167.36 1
- C2 A6 A6 H 1 180.00 167.36 1
- C2 A5 A5 H 1 180.00 167.36 1
- C2 A5 A7 H 1 180.00 167.36 1
- C3 A6 A6 H 1 180.00 167.36 1
- C3 A7 A6 H 1 180.00 167.36 1
- C3 A7 A7 H 1 180.00 167.36 1
- C2 A5 A7 A6 1 180.00 167.36 1
- H A6 N C1 1 180.00 167.36 1
- A6 A6 A6 H 1 0.00 167.36 1
- L5 A7 A7 L5 1 0.00 167.36 1
- L5 A7 A7 L6 1 0.00 167.36 1
- L6 A7 A7 L6 1 0.00 167.36 1
- N A7 A6 A6 1 0.00 167.36 1
- N1 A7 A6 A6 1 0.00 167.36 1
- N2 A7 A6 A6 1 0.00 167.36 1
- N1 A7 A7 A6 1 0.00 167.36 1
- A6 A7 L5 A5 1 180.00 83.68 2
- A7 A7 N1 A5 1 180.00 167.36 1
- Aprime N C1 Aprime 1 0.00 0.00 0 ; will be removed by grompp
- Aprime N C2 Aprime 1 0.00 0.00 0 ; will be removed by grompp
- Aprime N1 C1 Aprime 1 0.00 0.00 0 ; will be removed by grompp
- Aprime N1 C2 Aprime 1 0.00 0.00 0 ; will be removed by grompp
- Aprime N2 C1 Aprime 1 0.00 0.00 0 ; will be removed by grompp
- Aprime N2 C2 Aprime 1 0.00 0.00 0 ; will be removed by grompp
- HN N2 Aprime N2 1 180.00 41.84 2 ; not present in aanahn
- C1 Aprime N C1 1 180.00 41.84 2
- C1 Aprime N C2 1 180.00 41.84 2
- C1 Aprime N C3 1 180.00 41.84 2
- C1 Aprime N1 C1 1 180.00 41.84 2
- C1 Aprime N1 C2 1 180.00 41.84 2
- C1 Aprime N1 C3 1 180.00 41.84 2
- C1 Aprime N2 C1 1 180.00 41.84 2
- C1 Aprime N2 C2 1 180.00 41.84 2
- C1 Aprime N2 C3 1 180.00 41.84 2
- C2 Aprime N C1 1 180.00 41.84 2
- C2 Aprime N C2 1 180.00 41.84 2
- C2 Aprime N C3 1 180.00 41.84 2
- C2 Aprime N1 C1 1 180.00 41.84 2
- C2 Aprime N1 C2 1 180.00 41.84 2
- C2 Aprime N1 C3 1 180.00 41.84 2
- C2 Aprime N2 C1 1 180.00 41.84 2
- C2 Aprime N2 C2 1 180.00 41.84 2
- C2 Aprime N2 C3 1 180.00 41.84 2
- C3 Aprime N C1 1 180.00 41.84 2
- C3 Aprime N C2 1 180.00 41.84 2
- C3 Aprime N C3 1 180.00 41.84 2
- C3 Aprime N1 C1 1 180.00 41.84 2
- C3 Aprime N1 C2 1 180.00 41.84 2
- C3 Aprime N1 C3 1 180.00 41.84 2
- C3 Aprime N2 C1 1 180.00 41.84 2
- C3 Aprime N2 C2 1 180.00 41.84 2
- C3 Aprime N2 C3 1 180.00 41.84 2
- C1 Aprime N1 HN 1 180.00 41.84 2
- C1 Aprime N2 HN 1 180.00 41.84 2
- C2 Aprime N1 HN 1 180.00 41.84 2
- C2 Aprime N2 HN 1 180.00 41.84 2
- C3 Aprime N1 HN 1 180.00 41.84 2
- C3 Aprime N2 HN 1 180.00 41.84 2
- C1 A6 A6 A6 1 0.00 334.72 1
- C2 A6 A6 A6 1 0.00 334.72 1
- C3 A6 A6 A6 1 0.00 334.72 1
- A6 A6 A6 A6 1 180.00 334.72 1
- N C1 CP CP 1 180.00 41.84 1
- N1 C1 CP CP 1 180.00 41.84 1
- N2 C1 CP CP 1 180.00 41.84 1
- C1 Aprime N CP 1 180.00 41.84 2
- C2 Aprime N CP 1 180.00 41.84 2
- C3 Aprime N CP 1 180.00 41.84 2
- Aprime N CP CP 1 0.00 41.84 1
- C1 A6 A6 X 1 180.00 41.84 2
- C2 A6 A6 X 1 180.00 41.84 2
- C2 A5 A5 X 1 180.00 41.84 2
- C2 A5 A7 X 1 180.00 41.84 2
- C3 A6 A6 X 1 180.00 41.84 2
- C3 A7 A6 X 1 180.00 41.84 2
- C3 A7 A7 X 1 180.00 41.84 2
- X A5 N C1 1 0.00 167.36 1
- X A5 N C2 1 0.00 167.36 1
- X A5 N C3 1 0.00 167.36 1
- X A5 N1 C1 1 0.00 167.36 1
- X A5 N1 C2 1 0.00 167.36 1
- X A5 N1 C3 1 0.00 167.36 1
- X A5 N2 C1 1 0.00 167.36 1
- X A5 N2 C2 1 0.00 167.36 1
- X A5 N2 C3 1 0.00 167.36 1
- C2 A5 N1 X 1 0.00 167.36 1
- X A6 N C1 1 0.00 167.36 1
- X A6 N C2 1 0.00 167.36 1
- X A6 N C3 1 0.00 167.36 1
- X A7 N C1 1 180.00 167.36 1
- X A7 N C2 1 180.00 167.36 1
- X A7 N C3 1 180.00 167.36 1
- X A7 N1 C1 1 180.00 167.36 1
- X A7 N1 C2 1 180.00 167.36 1
- X A7 N1 C3 1 180.00 167.36 1
- X A7 N2 C1 1 180.00 167.36 1
- X A7 N2 C2 1 180.00 167.36 1
- X A7 N2 C3 1 180.00 167.36 1
- S S C2 X 1 0.00 0.00 0 ; will be removed by grompp
- X A6 A6 X 1 180.00 167.36 1
- X A6 A7 X 1 180.00 167.36 1
- X A5 A5 X 1 180.00 167.36 1
- X A5 A7 X 1 180.00 167.36 1
- X A7 A7 X 1 180.00 167.36 1
- X A5 N X 1 180.00 334.72 2
- X A5 N1 X 1 180.00 334.72 2
- X A5 N2 X 1 180.00 334.72 2
- X A5 L5 X 1 180.00 41.84 2
- X A6 N X 1 180.00 167.36 1
- X A6 N1 X 1 180.00 167.36 1
- X A6 N2 X 1 180.00 167.36 1
- X A6 L5 X 1 180.00 167.36 1
- X A6 L6 X 1 180.00 167.36 1
- X A7 L5 X 1 180.00 167.36 1
- X A7 L6 X 1 180.00 167.36 1
- X P O2 X 1 0.00 8.368 3
- X P OP X 1 0.00 8.368 3
- X N C1 X 1 0.00 0.00 0 ; will be removed by grompp
- X N C2 X 1 0.00 0.00 0 ; will be removed by grompp
- X N C3 X 1 0.00 0.00 0 ; will be removed by grompp
- X N CP X 1 0.00 0.00 0 ; will be removed by grompp
- X N1 C1 X 1 0.00 0.00 0 ; will be removed by grompp
- X N1 C2 X 1 0.00 0.00 0 ; will be removed by grompp
- X N1 C3 X 1 0.00 0.00 0 ; will be removed by grompp
- X N1 CP X 1 0.00 0.00 0 ; will be removed by grompp
- X N2 C1 X 1 0.00 0.00 0 ; will be removed by grompp
- X N2 C2 X 1 0.00 0.00 0 ; will be removed by grompp
- X N2 C3 X 1 0.00 0.00 0 ; will be removed by grompp
- X N2 CP X 1 0.00 0.00 0 ; will be removed by grompp
- X C1 O X 1 0.00 2.5104 3
- X C1 OH X 1 0.00 2.5104 3
- X C2 OH X 1 0.00 2.5104 3
- X C2 O2 X 1 0.00 2.5104 3
- X C2 OR X 1 0.00 2.5104 3
- X C3 OH X 1 0.00 2.5104 3
- X C1 C1 X 1 0.00 5.8576 3
- X C1 C2 X 1 0.00 5.8576 3
- X C1 C3 X 1 0.00 5.8576 3
- X C2 C2 X 1 0.00 5.8576 3
- X C2 C3 X 1 0.00 5.8576 3
- X C3 C3 X 1 0.00 5.8576 3
- X C1 CP X 1 180.00 5.8576 3
- X CP CP X 1 180.00 5.8576 3
- X C1 Aprime X 1 0.00 0.00 0 ; will be removed by grompp
- X C2 Aprime X 1 0.00 0.00 0 ; will be removed by grompp
- X C3 Aprime X 1 0.00 0.00 0 ; will be removed by grompp
- X CP Aprime X 1 0.00 0.00 0 ; will be removed by grompp
- X C1 A6 X 1 0.00 0.4184 6
- X C1 A5 X 1 0.00 0.4184 6
- X C1 A7 X 1 0.00 0.4184 6
- X C1 Abis X 1 0.00 0.4184 6
- X C2 A6 X 1 0.00 0.4184 6
- X C2 A5 X 1 0.00 0.4184 6
- X C2 A7 X 1 0.00 0.4184 6
- X C2 Abis X 1 0.00 0.4184 6
- X C3 A6 X 1 0.00 0.4184 6
- X C3 A5 X 1 0.00 0.4184 6
- X C3 A7 X 1 0.00 0.4184 6
- X C3 Abis X 1 0.00 0.4184 6
- X C1 M3 X 1 0.00 5.8576 3
- X C2 M3 X 1 0.00 5.8576 3
- X C3 M3 X 1 0.00 5.8576 3
- X A6 O2 X 1 0.00 2.5104 3
- X Aprime OH X 1 0.00 2.5104 3
- X A6 OH X 1 0.00 2.5104 3
- X A6 M1 X 1 180.00 41.84 2
- X A6 M2 X 1 180.00 41.84 2
- X A6 M3 X 1 180.00 41.84 2
- X S C2 X 1 0.00 4.184 3
- X S C3 X 1 0.00 4.184 3
- X SH C2 X 1 0.00 4.184 3
- X S S X 1 0.00 25.104 2
- X M1 C1 X 1 0.00 5.8576 3
- X M1 C2 X 1 0.00 5.8576 3
- X M1 C3 X 1 0.00 5.8576 3
- X M2 C1 X 1 0.00 5.8576 3
- X M2 C2 X 1 0.00 5.8576 3
- X M2 C3 X 1 0.00 5.8576 3
- X Y A6 X 1 180.00 41.84 2
- X Y Aprime X 1 180.00 41.84 2
- X Y R X 1 180.00 83.68 2
- X Y W X 1 180.00 83.68 2
- X Z C2 X 1 0.00 0.4184 6
- X Z C3 X 1 0.00 0.4184 6
- X Z A6 X 1 180.00 41.84 2
- X Z Aprime X 1 180.00 41.84 2
- X Z Y X 1 180.00 83.68 2
- X Z Z X 1 180.00 83.68 2
- X FE N X 1 0.00 0.00 0 ; will be removed by grompp
- X FE N1 X 1 0.00 0.00 0 ; will be removed by grompp
- X FE N2 X 1 0.00 0.00 0 ; will be removed by grompp
- X FE W X 1 0.00 0.00 0 ; will be removed by grompp
- X OF FE X 1 0.00 0.00 0 ; will be removed by grompp
-
-
-
-; Encad out-of-plane potentials are the same functional form as
-; Gromacs proper dihedrals (i.e. cosine, but with shifted sign).
-; Note that the atom order is different too; In Gromacs, the first atom
-; of an improper is the center one, while it is the 3rd in Encad.
-
-; Since they use the same type as proper dihedrals we use defines here
-; to avoid mistakes in ambiguous cases.
-;
-; Note: the three parameters are repeated, to avoid having the free energy B state
-; picked up from the default proper dihedral parameter types
-; (grompp would give errors about non-matching multiplicity between A/B states)
-;
-; DNA
-#define improper_X_X_P_X 180.0 8.368 3 180.0 8.368 3
-#define improper_X_X_M2_X 180.0 8.368 2 180.0 8.368 2
-; Proteins
-#define improper_X_X_N_X 180.0 8.368 2 180.0 8.368 2
-#define improper_X_X_C_X 180.0 8.368 3 180.0 8.368 3
-#define improper_X_X_A_X 180.0 8.368 2 180.0 8.368 2
-#define improper_A_X_C1_X 60.0 75.312 1 60.0 75.312 1
-#define improper_A_X_C1_H -60.0 75.312 1 -60.0 75.312 1
-#define improper_X_X_C1_A 60.0 75.312 1 60.0 75.312 1
-#define improper_C3_C2_C1_C3 60.0 75.312 1 60.0 75.312 1
-#define improper_C_C1_C1_C3 60.0 75.312 1 60.0 75.312 1
-#define improper_C3_C1_C1_OH -60.0 75.312 1 -60.0 75.312 1
-#define improper_C1_C2_C1_C3 -60.0 75.312 1 -60.0 75.312 1
-#define improper_N_A_C1_C -60.0 75.312 1 -60.0 75.312 1
-#define improper_M_A_C1_C -60.0 75.312 1 -60.0 75.312 1
-#define improper_X_X_M_X 180.0 8.368 2 180.0 8.368 2
-#define improper_X_X_M3_X 180.0 8.368 3 180.0 8.368 3
-; Heme
-#define improper_X_X_R_X 180.0 8.368 2 180.0 8.368 2
-#define improper_X_X_W_X 180.0 8.368 2 180.0 8.368 2
-#define improper_X_X_Y_X 180.0 8.368 2 180.0 8.368 2
-#define improper_X_X_Z_X 180.0 8.368 2 180.0 8.368 2
-#define improper_X_X_FE_X 180.0 0.000 4 180.0 0.000 4
-#define improper_X_X_OF_X 180.0 8.368 2 180.0 8.368 2
-
-
-