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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
MS5 MS5 '7-methoxy-2-(3-methoxybenzyl)-1,2,3,' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS5
#
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
MS5 OAD O OS 0.000 0.000 0.000 0.000
MS5 SAZ S ST 0.000 -1.319 0.008 -0.528
MS5 OAE O OS 0.000 -1.822 -1.013 -1.379
MS5 NAC N NH2 0.000 -1.482 1.431 -1.358
MS5 HAC2 H H 0.000 -1.279 2.324 -0.911
MS5 HAC1 H H 0.000 -1.789 1.437 -2.330
MS5 OAR O O2 0.000 -2.259 0.072 0.667
MS5 CAX C CR6 0.000 -3.571 -0.096 0.349
MS5 CAW C CR6 0.000 -4.362 1.005 0.035
MS5 OAQ O O2 0.000 -3.827 2.256 0.047
MS5 CAB C CH3 0.000 -4.700 3.336 -0.286
MS5 HAB3 H H 0.000 -5.077 3.198 -1.266
MS5 HAB2 H H 0.000 -5.506 3.364 0.401
MS5 HAB1 H H 0.000 -4.166 4.250 -0.240
MS5 CAK C CR16 0.000 -5.694 0.821 -0.289
MS5 HAK H H 0.000 -6.311 1.677 -0.535
MS5 CAV C CR6 0.000 -6.245 -0.451 -0.301
MS5 CAU C CR6 0.000 -5.464 -1.541 0.018
MS5 CAJ C CR16 0.000 -4.127 -1.364 0.340
MS5 HAJ H H 0.000 -3.514 -2.222 0.586
MS5 CAL C CH2 0.000 -6.025 -2.940 0.034
MS5 HAL1 H H 0.000 -6.192 -3.248 1.068
MS5 HAL2 H H 0.000 -5.311 -3.619 -0.436
MS5 CAM C CH2 0.000 -7.348 -2.981 -0.731
MS5 HAM1 H H 0.000 -7.840 -3.943 -0.573
MS5 HAM2 H H 0.000 -7.165 -2.838 -1.798
MS5 NAY N NT 0.000 -8.210 -1.901 -0.233
MS5 CAO C CH2 0.000 -7.700 -0.597 -0.665
MS5 HAO2 H H 0.000 -8.279 0.190 -0.177
MS5 HAO1 H H 0.000 -7.816 -0.513 -1.748
MS5 CAN C CH2 0.000 -9.601 -2.093 -0.664
MS5 HAN1 H H 0.000 -9.918 -3.110 -0.424
MS5 HAN2 H H 0.000 -9.671 -1.936 -1.742
MS5 CAS C CR6 0.000 -10.489 -1.106 0.048
MS5 CAG C CR16 0.000 -11.067 -1.446 1.257
MS5 HAG H H 0.000 -10.882 -2.421 1.691
MS5 CAF C CR16 0.000 -11.882 -0.543 1.914
MS5 HAF H H 0.000 -12.333 -0.811 2.862
MS5 CAH C CR16 0.000 -12.122 0.702 1.364
MS5 HAH H H 0.000 -12.757 1.410 1.881
MS5 CAT C CR6 0.000 -11.548 1.042 0.148
MS5 CAI C CR16 0.000 -10.730 0.135 -0.510
MS5 HAI H H 0.000 -10.281 0.399 -1.459
MS5 OAP O O2 0.000 -11.785 2.263 -0.399
MS5 CAA C CH3 0.000 -12.637 3.147 0.333
MS5 HAA3 H H 0.000 -13.590 2.700 0.455
MS5 HAA2 H H 0.000 -12.214 3.339 1.285
MS5 HAA1 H H 0.000 -12.741 4.058 -0.197
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
MS5 OAD n/a SAZ START
MS5 SAZ OAD OAR .
MS5 OAE SAZ . .
MS5 NAC SAZ HAC1 .
MS5 HAC2 NAC . .
MS5 HAC1 NAC . .
MS5 OAR SAZ CAX .
MS5 CAX OAR CAW .
MS5 CAW CAX CAK .
MS5 OAQ CAW CAB .
MS5 CAB OAQ HAB1 .
MS5 HAB3 CAB . .
MS5 HAB2 CAB . .
MS5 HAB1 CAB . .
MS5 CAK CAW CAV .
MS5 HAK CAK . .
MS5 CAV CAK CAU .
MS5 CAU CAV CAL .
MS5 CAJ CAU HAJ .
MS5 HAJ CAJ . .
MS5 CAL CAU CAM .
MS5 HAL1 CAL . .
MS5 HAL2 CAL . .
MS5 CAM CAL NAY .
MS5 HAM1 CAM . .
MS5 HAM2 CAM . .
MS5 NAY CAM CAN .
MS5 CAO NAY HAO1 .
MS5 HAO2 CAO . .
MS5 HAO1 CAO . .
MS5 CAN NAY CAS .
MS5 HAN1 CAN . .
MS5 HAN2 CAN . .
MS5 CAS CAN CAG .
MS5 CAG CAS CAF .
MS5 HAG CAG . .
MS5 CAF CAG CAH .
MS5 HAF CAF . .
MS5 CAH CAF CAT .
MS5 HAH CAH . .
MS5 CAT CAH OAP .
MS5 CAI CAT HAI .
MS5 HAI CAI . .
MS5 OAP CAT CAA .
MS5 CAA OAP HAA1 .
MS5 HAA3 CAA . .
MS5 HAA2 CAA . .
MS5 HAA1 CAA . END
MS5 CAX CAJ . ADD
MS5 CAV CAO . ADD
MS5 CAS CAI . 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
MS5 OAE SAZ double 1.436 0.020
MS5 SAZ OAD double 1.436 0.020
MS5 NAC SAZ single 1.600 0.020
MS5 OAR SAZ single 1.535 0.020
MS5 CAX OAR single 1.370 0.020
MS5 CAX CAJ single 1.390 0.020
MS5 CAW CAX double 1.487 0.020
MS5 CAJ CAU double 1.390 0.020
MS5 OAQ CAW single 1.370 0.020
MS5 CAK CAW single 1.390 0.020
MS5 CAB OAQ single 1.426 0.020
MS5 CAV CAK double 1.390 0.020
MS5 CAV CAO single 1.511 0.020
MS5 CAU CAV single 1.487 0.020
MS5 CAO NAY single 1.469 0.020
MS5 CAL CAU single 1.511 0.020
MS5 CAM CAL single 1.524 0.020
MS5 NAY CAM single 1.469 0.020
MS5 CAN NAY single 1.469 0.020
MS5 CAS CAN single 1.511 0.020
MS5 CAS CAI single 1.390 0.020
MS5 CAG CAS double 1.390 0.020
MS5 CAI CAT double 1.390 0.020
MS5 CAF CAG single 1.390 0.020
MS5 CAH CAF double 1.390 0.020
MS5 CAT CAH single 1.390 0.020
MS5 OAP CAT single 1.370 0.020
MS5 CAA OAP single 1.426 0.020
MS5 HAC1 NAC single 1.010 0.020
MS5 HAC2 NAC single 1.010 0.020
MS5 HAJ CAJ single 1.083 0.020
MS5 HAK CAK single 1.083 0.020
MS5 HAB1 CAB single 1.059 0.020
MS5 HAB2 CAB single 1.059 0.020
MS5 HAB3 CAB single 1.059 0.020
MS5 HAO1 CAO single 1.092 0.020
MS5 HAO2 CAO single 1.092 0.020
MS5 HAL1 CAL single 1.092 0.020
MS5 HAL2 CAL single 1.092 0.020
MS5 HAM1 CAM single 1.092 0.020
MS5 HAM2 CAM single 1.092 0.020
MS5 HAN1 CAN single 1.092 0.020
MS5 HAN2 CAN single 1.092 0.020
MS5 HAI CAI single 1.083 0.020
MS5 HAG CAG single 1.083 0.020
MS5 HAF CAF single 1.083 0.020
MS5 HAH CAH single 1.083 0.020
MS5 HAA1 CAA single 1.059 0.020
MS5 HAA2 CAA single 1.059 0.020
MS5 HAA3 CAA single 1.059 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
MS5 OAD SAZ OAE 109.500 3.000
MS5 OAD SAZ NAC 109.500 3.000
MS5 OAD SAZ OAR 109.500 3.000
MS5 OAE SAZ NAC 109.500 3.000
MS5 OAE SAZ OAR 109.500 3.000
MS5 NAC SAZ OAR 109.500 3.000
MS5 SAZ NAC HAC2 120.000 3.000
MS5 SAZ NAC HAC1 120.000 3.000
MS5 HAC2 NAC HAC1 120.000 3.000
MS5 SAZ OAR CAX 120.000 3.000
MS5 OAR CAX CAW 120.000 3.000
MS5 OAR CAX CAJ 120.000 3.000
MS5 CAW CAX CAJ 120.000 3.000
MS5 CAX CAW OAQ 120.000 3.000
MS5 CAX CAW CAK 120.000 3.000
MS5 OAQ CAW CAK 120.000 3.000
MS5 CAW OAQ CAB 120.000 3.000
MS5 OAQ CAB HAB3 109.470 3.000
MS5 OAQ CAB HAB2 109.470 3.000
MS5 OAQ CAB HAB1 109.470 3.000
MS5 HAB3 CAB HAB2 109.470 3.000
MS5 HAB3 CAB HAB1 109.470 3.000
MS5 HAB2 CAB HAB1 109.470 3.000
MS5 CAW CAK HAK 120.000 3.000
MS5 CAW CAK CAV 120.000 3.000
MS5 HAK CAK CAV 120.000 3.000
MS5 CAK CAV CAU 120.000 3.000
MS5 CAK CAV CAO 120.000 3.000
MS5 CAU CAV CAO 120.000 3.000
MS5 CAV CAU CAJ 120.000 3.000
MS5 CAV CAU CAL 120.000 3.000
MS5 CAJ CAU CAL 120.000 3.000
MS5 CAU CAJ HAJ 120.000 3.000
MS5 CAU CAJ CAX 120.000 3.000
MS5 HAJ CAJ CAX 120.000 3.000
MS5 CAU CAL HAL1 109.470 3.000
MS5 CAU CAL HAL2 109.470 3.000
MS5 CAU CAL CAM 109.470 3.000
MS5 HAL1 CAL HAL2 107.900 3.000
MS5 HAL1 CAL CAM 109.470 3.000
MS5 HAL2 CAL CAM 109.470 3.000
MS5 CAL CAM HAM1 109.470 3.000
MS5 CAL CAM HAM2 109.470 3.000
MS5 CAL CAM NAY 109.470 3.000
MS5 HAM1 CAM HAM2 107.900 3.000
MS5 HAM1 CAM NAY 109.470 3.000
MS5 HAM2 CAM NAY 109.470 3.000
MS5 CAM NAY CAO 109.470 3.000
MS5 CAM NAY CAN 109.470 3.000
MS5 CAO NAY CAN 109.470 3.000
MS5 NAY CAO HAO2 109.470 3.000
MS5 NAY CAO HAO1 109.470 3.000
MS5 NAY CAO CAV 109.500 3.000
MS5 HAO2 CAO HAO1 107.900 3.000
MS5 HAO2 CAO CAV 109.470 3.000
MS5 HAO1 CAO CAV 109.470 3.000
MS5 NAY CAN HAN1 109.470 3.000
MS5 NAY CAN HAN2 109.470 3.000
MS5 NAY CAN CAS 109.500 3.000
MS5 HAN1 CAN HAN2 107.900 3.000
MS5 HAN1 CAN CAS 109.470 3.000
MS5 HAN2 CAN CAS 109.470 3.000
MS5 CAN CAS CAG 120.000 3.000
MS5 CAN CAS CAI 120.000 3.000
MS5 CAG CAS CAI 120.000 3.000
MS5 CAS CAG HAG 120.000 3.000
MS5 CAS CAG CAF 120.000 3.000
MS5 HAG CAG CAF 120.000 3.000
MS5 CAG CAF HAF 120.000 3.000
MS5 CAG CAF CAH 120.000 3.000
MS5 HAF CAF CAH 120.000 3.000
MS5 CAF CAH HAH 120.000 3.000
MS5 CAF CAH CAT 120.000 3.000
MS5 HAH CAH CAT 120.000 3.000
MS5 CAH CAT CAI 120.000 3.000
MS5 CAH CAT OAP 120.000 3.000
MS5 CAI CAT OAP 120.000 3.000
MS5 CAT CAI HAI 120.000 3.000
MS5 CAT CAI CAS 120.000 3.000
MS5 HAI CAI CAS 120.000 3.000
MS5 CAT OAP CAA 120.000 3.000
MS5 OAP CAA HAA3 109.470 3.000
MS5 OAP CAA HAA2 109.470 3.000
MS5 OAP CAA HAA1 109.470 3.000
MS5 HAA3 CAA HAA2 109.470 3.000
MS5 HAA3 CAA HAA1 109.470 3.000
MS5 HAA2 CAA HAA1 109.470 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
MS5 var_1 OAD SAZ NAC HAC1 126.424 20.000 1
MS5 var_2 OAD SAZ OAR CAX -171.495 20.000 1
MS5 var_3 SAZ OAR CAX CAW -90.204 20.000 1
MS5 CONST_1 OAR CAX CAJ CAU 180.000 0.000 0
MS5 CONST_2 OAR CAX CAW CAK 180.000 0.000 0
MS5 var_4 CAX CAW OAQ CAB -179.968 20.000 1
MS5 var_5 CAW OAQ CAB HAB1 179.955 20.000 1
MS5 CONST_3 CAX CAW CAK CAV 0.000 0.000 0
MS5 CONST_4 CAW CAK CAV CAU 0.000 0.000 0
MS5 var_6 CAK CAV CAO NAY -150.000 20.000 2
MS5 CONST_5 CAK CAV CAU CAL 180.000 0.000 0
MS5 CONST_6 CAV CAU CAJ CAX 0.000 0.000 0
MS5 var_7 CAV CAU CAL CAM 30.000 20.000 2
MS5 var_8 CAU CAL CAM NAY -60.000 20.000 3
MS5 var_9 CAL CAM NAY CAN 180.000 20.000 1
MS5 var_10 CAM NAY CAO CAV -60.000 20.000 1
MS5 var_11 CAM NAY CAN CAS 170.639 20.000 1
MS5 var_12 NAY CAN CAS CAG -90.330 20.000 2
MS5 CONST_7 CAN CAS CAI CAT 180.000 0.000 0
MS5 CONST_8 CAN CAS CAG CAF 180.000 0.000 0
MS5 CONST_9 CAS CAG CAF CAH 0.000 0.000 0
MS5 CONST_10 CAG CAF CAH CAT 0.000 0.000 0
MS5 CONST_11 CAF CAH CAT OAP 180.000 0.000 0
MS5 CONST_12 CAH CAT CAI CAS 0.000 0.000 0
MS5 var_13 CAH CAT OAP CAA -0.052 20.000 1
MS5 var_14 CAT OAP CAA HAA1 179.980 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
MS5 chir_01 SAZ OAE OAD NAC negativ
MS5 chir_02 NAY CAO CAM CAN positiv
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
MS5 plan-1 NAC 0.020
MS5 plan-1 SAZ 0.020
MS5 plan-1 HAC1 0.020
MS5 plan-1 HAC2 0.020
MS5 plan-2 CAX 0.020
MS5 plan-2 OAR 0.020
MS5 plan-2 CAJ 0.020
MS5 plan-2 CAW 0.020
MS5 plan-2 CAK 0.020
MS5 plan-2 CAV 0.020
MS5 plan-2 CAU 0.020
MS5 plan-2 HAJ 0.020
MS5 plan-2 OAQ 0.020
MS5 plan-2 HAK 0.020
MS5 plan-2 CAO 0.020
MS5 plan-2 CAL 0.020
MS5 plan-3 CAS 0.020
MS5 plan-3 CAN 0.020
MS5 plan-3 CAI 0.020
MS5 plan-3 CAG 0.020
MS5 plan-3 CAF 0.020
MS5 plan-3 CAH 0.020
MS5 plan-3 CAT 0.020
MS5 plan-3 HAI 0.020
MS5 plan-3 HAG 0.020
MS5 plan-3 HAF 0.020
MS5 plan-3 HAH 0.020
MS5 plan-3 OAP 0.020
# ------------------------------------------------------
|
