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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
MMH MMH 'N-[3-(acetylamino)phenyl]-5-{(2E)-2-' non-polymer 52 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMH
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MMH OAQ O O 0.000 0.000 0.000 0.000
MMH CAG C C 0.000 -0.827 0.336 -0.827
MMH NAR N NH1 0.000 -0.962 -0.366 -1.969
MMH HNAR H H 0.000 -1.694 -0.130 -2.624
MMH CAS C CR6 0.000 -0.088 -1.421 -2.248
MMH CAZ C CR16 0.000 0.305 -1.670 -3.557
MMH HAZ H H 0.000 -0.065 -1.047 -4.362
MMH CAV C CR16 0.000 0.386 -2.223 -1.218
MMH HAV H H 0.000 0.083 -2.027 -0.197
MMH CAW C CR16 0.000 1.246 -3.269 -1.495
MMH HAW H H 0.000 1.611 -3.895 -0.690
MMH CAX C CR16 0.000 1.639 -3.519 -2.795
MMH HAX H H 0.000 2.313 -4.340 -3.008
MMH CAY C CR6 0.000 1.171 -2.718 -3.830
MMH NBA N NH1 0.000 1.569 -2.973 -5.147
MMH HNBA H H 0.000 1.719 -3.923 -5.454
MMH CBB C C 0.000 1.753 -1.949 -6.004
MMH OBD O O 0.000 1.493 -0.816 -5.661
MMH CBC C CH3 0.000 2.281 -2.215 -7.391
MMH HBCB H H 0.000 3.237 -2.668 -7.326
MMH HBCA H H 0.000 1.619 -2.863 -7.905
MMH HBC H H 0.000 2.361 -1.301 -7.921
MMH CAD C CR5 0.000 -1.678 1.506 -0.579
MMH CAC C CR5 0.000 -2.922 1.510 0.049
MMH NAB N NR15 0.000 -3.352 2.789 0.071
MMH HNAB H H 0.000 -4.248 3.122 0.480
MMH NAA N NRD5 0.000 -2.389 3.591 -0.550
MMH CAE C CR5 0.000 -1.394 2.844 -0.939
MMH CAF C CH3 0.000 -0.155 3.324 -1.651
MMH HAFB H H 0.000 0.061 4.317 -1.354
MMH HAFA H H 0.000 0.661 2.696 -1.401
MMH HAF H H 0.000 -0.315 3.295 -2.697
MMH NAH N NH1 0.000 -3.587 0.413 0.556
MMH HNAH H H 0.000 -3.171 -0.505 0.488
MMH NAI N N 0.000 -4.838 0.572 1.164
MMH CAJ C C1 0.000 -5.464 -0.461 1.642
MMH HAJ H H 0.000 -5.021 -1.440 1.570
MMH CAL C CR6 0.000 -6.782 -0.294 2.282
MMH CAM C CR16 0.000 -7.356 0.977 2.381
MMH HAM H H 0.000 -6.832 1.841 1.991
MMH CAN C CR16 0.000 -8.590 1.128 2.976
MMH HAN H H 0.000 -9.040 2.111 3.046
MMH CAO C CR6 0.000 -9.258 0.022 3.485
MMH OAT O O2 0.000 -10.472 0.177 4.075
MMH CAU C CH3 0.000 -11.000 1.503 4.136
MMH HAUB H H 0.000 -10.338 2.122 4.684
MMH HAUA H H 0.000 -11.110 1.885 3.155
MMH HAU H H 0.000 -11.944 1.485 4.616
MMH CAP C CR16 0.000 -8.689 -1.242 3.395
MMH HAP H H 0.000 -9.213 -2.101 3.795
MMH CAK C CR16 0.000 -7.457 -1.404 2.796
MMH HAK H H 0.000 -7.014 -2.389 2.725
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
MMH OAQ n/a CAG START
MMH CAG OAQ CAD .
MMH NAR CAG CAS .
MMH HNAR NAR . .
MMH CAS NAR CAV .
MMH CAZ CAS HAZ .
MMH HAZ CAZ . .
MMH CAV CAS CAW .
MMH HAV CAV . .
MMH CAW CAV CAX .
MMH HAW CAW . .
MMH CAX CAW CAY .
MMH HAX CAX . .
MMH CAY CAX NBA .
MMH NBA CAY CBB .
MMH HNBA NBA . .
MMH CBB NBA CBC .
MMH OBD CBB . .
MMH CBC CBB HBC .
MMH HBCB CBC . .
MMH HBCA CBC . .
MMH HBC CBC . .
MMH CAD CAG CAC .
MMH CAC CAD NAH .
MMH NAB CAC NAA .
MMH HNAB NAB . .
MMH NAA NAB CAE .
MMH CAE NAA CAF .
MMH CAF CAE HAF .
MMH HAFB CAF . .
MMH HAFA CAF . .
MMH HAF CAF . .
MMH NAH CAC NAI .
MMH HNAH NAH . .
MMH NAI NAH CAJ .
MMH CAJ NAI CAL .
MMH HAJ CAJ . .
MMH CAL CAJ CAM .
MMH CAM CAL CAN .
MMH HAM CAM . .
MMH CAN CAM CAO .
MMH HAN CAN . .
MMH CAO CAN CAP .
MMH OAT CAO CAU .
MMH CAU OAT HAU .
MMH HAUB CAU . .
MMH HAUA CAU . .
MMH HAU CAU . .
MMH CAP CAO CAK .
MMH HAP CAP . .
MMH CAK CAP HAK .
MMH HAK CAK . END
MMH CAY CAZ . ADD
MMH CAD CAE . ADD
MMH CAL CAK . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
MMH CBC CBB single 1.500 0.020
MMH OBD CBB double 1.220 0.020
MMH CBB NBA single 1.330 0.020
MMH NBA CAY single 1.350 0.020
MMH CAY CAZ double 1.390 0.020
MMH CAY CAX single 1.390 0.020
MMH CAZ CAS single 1.390 0.020
MMH CAX CAW double 1.390 0.020
MMH CAW CAV single 1.390 0.020
MMH CAV CAS double 1.390 0.020
MMH CAS NAR single 1.350 0.020
MMH NAR CAG single 1.330 0.020
MMH CAG OAQ double 1.220 0.020
MMH CAD CAG single 1.490 0.020
MMH CAD CAE single 1.490 0.020
MMH CAC CAD double 1.490 0.020
MMH CAF CAE single 1.506 0.020
MMH CAE NAA double 1.350 0.020
MMH NAA NAB single 1.402 0.020
MMH NAB CAC single 1.340 0.020
MMH NAH CAC single 1.350 0.020
MMH NAI NAH single 1.320 0.020
MMH CAJ NAI double 1.260 0.020
MMH CAL CAJ single 1.480 0.020
MMH CAL CAK double 1.390 0.020
MMH CAM CAL single 1.390 0.020
MMH CAK CAP single 1.390 0.020
MMH CAP CAO double 1.390 0.020
MMH OAT CAO single 1.370 0.020
MMH CAO CAN single 1.390 0.020
MMH CAU OAT single 1.426 0.020
MMH CAN CAM double 1.390 0.020
MMH HBC CBC single 1.059 0.020
MMH HBCA CBC single 1.059 0.020
MMH HBCB CBC single 1.059 0.020
MMH HNBA NBA single 1.010 0.020
MMH HAZ CAZ single 1.083 0.020
MMH HAX CAX single 1.083 0.020
MMH HAW CAW single 1.083 0.020
MMH HAV CAV single 1.083 0.020
MMH HNAR NAR single 1.010 0.020
MMH HAF CAF single 1.059 0.020
MMH HAFA CAF single 1.059 0.020
MMH HAFB CAF single 1.059 0.020
MMH HNAB NAB single 1.040 0.020
MMH HNAH NAH single 1.010 0.020
MMH HAJ CAJ single 1.077 0.020
MMH HAK CAK single 1.083 0.020
MMH HAP CAP single 1.083 0.020
MMH HAU CAU single 1.059 0.020
MMH HAUA CAU single 1.059 0.020
MMH HAUB CAU single 1.059 0.020
MMH HAN CAN single 1.083 0.020
MMH HAM CAM single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
MMH OAQ CAG NAR 123.000 3.000
MMH OAQ CAG CAD 120.500 3.000
MMH NAR CAG CAD 120.000 3.000
MMH CAG NAR HNAR 120.000 3.000
MMH CAG NAR CAS 120.000 3.000
MMH HNAR NAR CAS 120.000 3.000
MMH NAR CAS CAZ 120.000 3.000
MMH NAR CAS CAV 120.000 3.000
MMH CAZ CAS CAV 120.000 3.000
MMH CAS CAZ HAZ 120.000 3.000
MMH CAS CAZ CAY 120.000 3.000
MMH HAZ CAZ CAY 120.000 3.000
MMH CAS CAV HAV 120.000 3.000
MMH CAS CAV CAW 120.000 3.000
MMH HAV CAV CAW 120.000 3.000
MMH CAV CAW HAW 120.000 3.000
MMH CAV CAW CAX 120.000 3.000
MMH HAW CAW CAX 120.000 3.000
MMH CAW CAX HAX 120.000 3.000
MMH CAW CAX CAY 120.000 3.000
MMH HAX CAX CAY 120.000 3.000
MMH CAX CAY NBA 120.000 3.000
MMH CAX CAY CAZ 120.000 3.000
MMH NBA CAY CAZ 120.000 3.000
MMH CAY NBA HNBA 120.000 3.000
MMH CAY NBA CBB 120.000 3.000
MMH HNBA NBA CBB 120.000 3.000
MMH NBA CBB OBD 123.000 3.000
MMH NBA CBB CBC 116.500 3.000
MMH OBD CBB CBC 123.000 3.000
MMH CBB CBC HBCB 109.470 3.000
MMH CBB CBC HBCA 109.470 3.000
MMH CBB CBC HBC 109.470 3.000
MMH HBCB CBC HBCA 109.470 3.000
MMH HBCB CBC HBC 109.470 3.000
MMH HBCA CBC HBC 109.470 3.000
MMH CAG CAD CAC 117.000 3.000
MMH CAG CAD CAE 117.000 3.000
MMH CAC CAD CAE 108.000 3.000
MMH CAD CAC NAB 108.000 3.000
MMH CAD CAC NAH 108.000 3.000
MMH NAB CAC NAH 108.000 3.000
MMH CAC NAB HNAB 126.000 3.000
MMH CAC NAB NAA 108.000 3.000
MMH HNAB NAB NAA 108.000 3.000
MMH NAB NAA CAE 108.000 3.000
MMH NAA CAE CAF 126.000 3.000
MMH NAA CAE CAD 108.000 3.000
MMH CAF CAE CAD 126.000 3.000
MMH CAE CAF HAFB 109.470 3.000
MMH CAE CAF HAFA 109.470 3.000
MMH CAE CAF HAF 109.470 3.000
MMH HAFB CAF HAFA 109.470 3.000
MMH HAFB CAF HAF 109.470 3.000
MMH HAFA CAF HAF 109.470 3.000
MMH CAC NAH HNAH 120.000 3.000
MMH CAC NAH NAI 120.000 3.000
MMH HNAH NAH NAI 120.000 3.000
MMH NAH NAI CAJ 120.000 3.000
MMH NAI CAJ HAJ 120.000 3.000
MMH NAI CAJ CAL 120.000 3.000
MMH HAJ CAJ CAL 120.000 3.000
MMH CAJ CAL CAM 120.000 3.000
MMH CAJ CAL CAK 120.000 3.000
MMH CAM CAL CAK 120.000 3.000
MMH CAL CAM HAM 120.000 3.000
MMH CAL CAM CAN 120.000 3.000
MMH HAM CAM CAN 120.000 3.000
MMH CAM CAN HAN 120.000 3.000
MMH CAM CAN CAO 120.000 3.000
MMH HAN CAN CAO 120.000 3.000
MMH CAN CAO OAT 120.000 3.000
MMH CAN CAO CAP 120.000 3.000
MMH OAT CAO CAP 120.000 3.000
MMH CAO OAT CAU 120.000 3.000
MMH OAT CAU HAUB 109.470 3.000
MMH OAT CAU HAUA 109.470 3.000
MMH OAT CAU HAU 109.470 3.000
MMH HAUB CAU HAUA 109.470 3.000
MMH HAUB CAU HAU 109.470 3.000
MMH HAUA CAU HAU 109.470 3.000
MMH CAO CAP HAP 120.000 3.000
MMH CAO CAP CAK 120.000 3.000
MMH HAP CAP CAK 120.000 3.000
MMH CAP CAK HAK 120.000 3.000
MMH CAP CAK CAL 120.000 3.000
MMH HAK CAK CAL 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
MMH CONST_1 OAQ CAG NAR CAS 0.000 0.000 0
MMH var_1 CAG NAR CAS CAV 35.172 20.000 1
MMH CONST_2 NAR CAS CAZ CAY 180.000 0.000 0
MMH CONST_3 NAR CAS CAV CAW 180.000 0.000 0
MMH CONST_4 CAS CAV CAW CAX 0.000 0.000 0
MMH CONST_5 CAV CAW CAX CAY 0.000 0.000 0
MMH CONST_6 CAW CAX CAY NBA 180.000 0.000 0
MMH CONST_7 CAX CAY CAZ CAS 0.000 0.000 0
MMH var_2 CAX CAY NBA CBB -145.145 20.000 1
MMH CONST_8 CAY NBA CBB CBC 180.000 0.000 0
MMH var_3 NBA CBB CBC HBC 179.994 20.000 1
MMH var_4 OAQ CAG CAD CAC -90.267 20.000 1
MMH CONST_9 CAG CAD CAE NAA 180.000 0.000 0
MMH CONST_10 CAG CAD CAC NAH 0.000 0.000 0
MMH CONST_11 CAD CAC NAB NAA 0.000 0.000 0
MMH CONST_12 CAC NAB NAA CAE 0.000 0.000 0
MMH CONST_13 NAB NAA CAE CAF 180.000 0.000 0
MMH var_5 NAA CAE CAF HAF -89.975 20.000 1
MMH var_6 CAD CAC NAH NAI 179.985 20.000 1
MMH var_7 CAC NAH NAI CAJ -179.965 20.000 1
MMH CONST_14 NAH NAI CAJ CAL 179.995 0.000 0
MMH var_8 NAI CAJ CAL CAM -0.269 20.000 1
MMH CONST_15 CAJ CAL CAK CAP 180.000 0.000 0
MMH CONST_16 CAJ CAL CAM CAN 180.000 0.000 0
MMH CONST_17 CAL CAM CAN CAO 0.000 0.000 0
MMH CONST_18 CAM CAN CAO CAP 0.000 0.000 0
MMH var_9 CAN CAO OAT CAU -0.006 20.000 1
MMH var_10 CAO OAT CAU HAU 179.976 20.000 1
MMH CONST_19 CAN CAO CAP CAK 0.000 0.000 0
MMH CONST_20 CAO CAP CAK CAL 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
MMH plan-1 CBB 0.020
MMH plan-1 CBC 0.020
MMH plan-1 OBD 0.020
MMH plan-1 NBA 0.020
MMH plan-1 HNBA 0.020
MMH plan-2 NBA 0.020
MMH plan-2 CBB 0.020
MMH plan-2 CAY 0.020
MMH plan-2 HNBA 0.020
MMH plan-3 CAY 0.020
MMH plan-3 NBA 0.020
MMH plan-3 CAZ 0.020
MMH plan-3 CAX 0.020
MMH plan-3 CAW 0.020
MMH plan-3 CAV 0.020
MMH plan-3 CAS 0.020
MMH plan-3 HAZ 0.020
MMH plan-3 HAX 0.020
MMH plan-3 HAW 0.020
MMH plan-3 HAV 0.020
MMH plan-3 NAR 0.020
MMH plan-3 HNBA 0.020
MMH plan-3 HNAR 0.020
MMH plan-4 NAR 0.020
MMH plan-4 CAS 0.020
MMH plan-4 CAG 0.020
MMH plan-4 HNAR 0.020
MMH plan-5 CAG 0.020
MMH plan-5 NAR 0.020
MMH plan-5 OAQ 0.020
MMH plan-5 CAD 0.020
MMH plan-5 HNAR 0.020
MMH plan-6 CAD 0.020
MMH plan-6 CAG 0.020
MMH plan-6 CAE 0.020
MMH plan-6 CAC 0.020
MMH plan-6 NAA 0.020
MMH plan-6 NAB 0.020
MMH plan-6 CAF 0.020
MMH plan-6 HNAB 0.020
MMH plan-6 NAH 0.020
MMH plan-6 HNAH 0.020
MMH plan-7 NAH 0.020
MMH plan-7 CAC 0.020
MMH plan-7 NAI 0.020
MMH plan-7 HNAH 0.020
MMH plan-8 NAI 0.020
MMH plan-8 NAH 0.020
MMH plan-8 CAJ 0.020
MMH plan-8 CAL 0.020
MMH plan-8 HAJ 0.020
MMH plan-8 HNAH 0.020
MMH plan-9 CAL 0.020
MMH plan-9 CAJ 0.020
MMH plan-9 CAK 0.020
MMH plan-9 CAM 0.020
MMH plan-9 CAP 0.020
MMH plan-9 CAO 0.020
MMH plan-9 CAN 0.020
MMH plan-9 HAK 0.020
MMH plan-9 HAP 0.020
MMH plan-9 OAT 0.020
MMH plan-9 HAN 0.020
MMH plan-9 HAM 0.020
MMH plan-9 HAJ 0.020
# ------------------------------------------------------
|
