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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
MD7 MD7 '(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclo' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MD7
#
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
MD7 OAB O O 0.000 0.000 0.000 0.000
MD7 CAQ C C 0.000 -0.857 0.657 -0.558
MD7 CAR C C 0.000 -0.508 1.491 -1.717
MD7 CAD C CSP 0.000 -1.479 2.379 -2.280
MD7 NAA N NS 0.000 -2.250 3.083 -2.727
MD7 CAS C C 0.000 0.743 1.419 -2.256
MD7 OAC O OH1 0.000 1.593 0.458 -1.853
MD7 HOAC H H 0.000 1.138 -0.148 -1.251
MD7 CAW C CH1 0.000 1.172 2.415 -3.301
MD7 HAW H H 0.000 0.667 3.391 -3.287
MD7 CAO C CH2 0.000 2.644 2.410 -3.720
MD7 HAOA H H 0.000 3.360 1.619 -3.488
MD7 HAO H H 0.000 3.166 3.245 -4.191
MD7 CAN C CH2 0.000 1.575 1.870 -4.673
MD7 HANA H H 0.000 1.586 2.447 -5.600
MD7 HAN H H 0.000 1.781 0.821 -4.897
MD7 NAP N NH1 0.000 -2.130 0.620 -0.115
MD7 HNAP H H 0.000 -2.825 1.227 -0.525
MD7 CAT C CR6 0.000 -2.487 -0.257 0.912
MD7 CAJ C CR16 0.000 -1.971 -1.548 0.932
MD7 HAJ H H 0.000 -1.293 -1.872 0.152
MD7 CAL C CR16 0.000 -2.322 -2.417 1.943
MD7 HAL H H 0.000 -1.918 -3.422 1.959
MD7 CAV C CR6 0.000 -3.196 -2.000 2.947
MD7 CAM C CR16 0.000 -3.716 -0.708 2.921
MD7 HAM H H 0.000 -4.398 -0.383 3.698
MD7 CAK C CR16 0.000 -3.363 0.158 1.908
MD7 HAK H H 0.000 -3.768 1.162 1.888
MD7 CAU C CR6 0.000 -3.575 -2.933 4.036
MD7 CAI C CR16 0.000 -4.448 -2.517 5.040
MD7 HAI H H 0.000 -4.848 -1.511 5.028
MD7 CAG C CR16 0.000 -4.802 -3.392 6.048
MD7 HAG H H 0.000 -5.488 -3.073 6.823
MD7 CAE C CR16 0.000 -4.283 -4.674 6.069
MD7 HAE H H 0.000 -4.560 -5.355 6.864
MD7 CAF C CR16 0.000 -3.411 -5.089 5.079
MD7 HAF H H 0.000 -3.007 -6.094 5.100
MD7 CAH C CR16 0.000 -3.055 -4.225 4.063
MD7 HAH H H 0.000 -2.373 -4.552 3.288
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
MD7 OAB n/a CAQ START
MD7 CAQ OAB NAP .
MD7 CAR CAQ CAS .
MD7 CAD CAR NAA .
MD7 NAA CAD . .
MD7 CAS CAR CAW .
MD7 OAC CAS HOAC .
MD7 HOAC OAC . .
MD7 CAW CAS CAN .
MD7 HAW CAW . .
MD7 CAO CAW HAO .
MD7 HAOA CAO . .
MD7 HAO CAO . .
MD7 CAN CAW HAN .
MD7 HANA CAN . .
MD7 HAN CAN . .
MD7 NAP CAQ CAT .
MD7 HNAP NAP . .
MD7 CAT NAP CAJ .
MD7 CAJ CAT CAL .
MD7 HAJ CAJ . .
MD7 CAL CAJ CAV .
MD7 HAL CAL . .
MD7 CAV CAL CAU .
MD7 CAM CAV CAK .
MD7 HAM CAM . .
MD7 CAK CAM HAK .
MD7 HAK CAK . .
MD7 CAU CAV CAI .
MD7 CAI CAU CAG .
MD7 HAI CAI . .
MD7 CAG CAI CAE .
MD7 HAG CAG . .
MD7 CAE CAG CAF .
MD7 HAE CAE . .
MD7 CAF CAE CAH .
MD7 HAF CAF . .
MD7 CAH CAF HAH .
MD7 HAH CAH . END
MD7 CAN CAO . ADD
MD7 CAT CAK . ADD
MD7 CAU CAH . 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
MD7 CAN CAO single 1.524 0.020
MD7 CAN CAW single 1.524 0.020
MD7 CAO CAW single 1.524 0.020
MD7 CAW CAS single 1.500 0.020
MD7 OAC CAS single 1.330 0.020
MD7 CAS CAR double 1.330 0.020
MD7 CAD CAR single 1.255 0.020
MD7 CAR CAQ single 1.460 0.020
MD7 NAA CAD triple 1.158 0.020
MD7 CAQ OAB double 1.220 0.020
MD7 NAP CAQ single 1.330 0.020
MD7 CAT NAP single 1.350 0.020
MD7 CAT CAK double 1.390 0.020
MD7 CAJ CAT single 1.390 0.020
MD7 CAK CAM single 1.390 0.020
MD7 CAM CAV double 1.390 0.020
MD7 CAL CAJ double 1.390 0.020
MD7 CAV CAL single 1.390 0.020
MD7 CAU CAV single 1.487 0.020
MD7 CAU CAH double 1.390 0.020
MD7 CAI CAU single 1.390 0.020
MD7 CAH CAF single 1.390 0.020
MD7 CAF CAE double 1.390 0.020
MD7 CAE CAG single 1.390 0.020
MD7 CAG CAI double 1.390 0.020
MD7 HAN CAN single 1.092 0.020
MD7 HANA CAN single 1.092 0.020
MD7 HAO CAO single 1.092 0.020
MD7 HAOA CAO single 1.092 0.020
MD7 HAW CAW single 1.099 0.020
MD7 HOAC OAC single 0.967 0.020
MD7 HNAP NAP single 1.010 0.020
MD7 HAK CAK single 1.083 0.020
MD7 HAM CAM single 1.083 0.020
MD7 HAJ CAJ single 1.083 0.020
MD7 HAL CAL single 1.083 0.020
MD7 HAH CAH single 1.083 0.020
MD7 HAF CAF single 1.083 0.020
MD7 HAE CAE single 1.083 0.020
MD7 HAG CAG single 1.083 0.020
MD7 HAI CAI 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
MD7 OAB CAQ CAR 120.500 3.000
MD7 OAB CAQ NAP 123.000 3.000
MD7 CAR CAQ NAP 120.000 3.000
MD7 CAQ CAR CAD 120.000 3.000
MD7 CAQ CAR CAS 120.000 3.000
MD7 CAD CAR CAS 120.000 3.000
MD7 CAR CAD NAA 180.000 3.000
MD7 CAR CAS OAC 120.000 3.000
MD7 CAR CAS CAW 120.000 3.000
MD7 OAC CAS CAW 120.000 3.000
MD7 CAS OAC HOAC 109.470 3.000
MD7 CAS CAW HAW 108.810 3.000
MD7 CAS CAW CAO 109.470 3.000
MD7 CAS CAW CAN 109.470 3.000
MD7 HAW CAW CAO 108.340 3.000
MD7 HAW CAW CAN 108.340 3.000
MD7 CAO CAW CAN 60.000 3.000
MD7 CAW CAO HAOA 109.470 3.000
MD7 CAW CAO HAO 109.470 3.000
MD7 CAW CAO CAN 60.000 3.000
MD7 HAOA CAO HAO 107.900 3.000
MD7 HAOA CAO CAN 109.470 3.000
MD7 HAO CAO CAN 109.470 3.000
MD7 CAW CAN HANA 109.470 3.000
MD7 CAW CAN HAN 109.470 3.000
MD7 CAW CAN CAO 60.000 3.000
MD7 HANA CAN HAN 107.900 3.000
MD7 HANA CAN CAO 109.470 3.000
MD7 HAN CAN CAO 109.470 3.000
MD7 CAQ NAP HNAP 120.000 3.000
MD7 CAQ NAP CAT 120.000 3.000
MD7 HNAP NAP CAT 120.000 3.000
MD7 NAP CAT CAJ 120.000 3.000
MD7 NAP CAT CAK 120.000 3.000
MD7 CAJ CAT CAK 120.000 3.000
MD7 CAT CAJ HAJ 120.000 3.000
MD7 CAT CAJ CAL 120.000 3.000
MD7 HAJ CAJ CAL 120.000 3.000
MD7 CAJ CAL HAL 120.000 3.000
MD7 CAJ CAL CAV 120.000 3.000
MD7 HAL CAL CAV 120.000 3.000
MD7 CAL CAV CAM 120.000 3.000
MD7 CAL CAV CAU 120.000 3.000
MD7 CAM CAV CAU 120.000 3.000
MD7 CAV CAM HAM 120.000 3.000
MD7 CAV CAM CAK 120.000 3.000
MD7 HAM CAM CAK 120.000 3.000
MD7 CAM CAK HAK 120.000 3.000
MD7 CAM CAK CAT 120.000 3.000
MD7 HAK CAK CAT 120.000 3.000
MD7 CAV CAU CAI 120.000 3.000
MD7 CAV CAU CAH 120.000 3.000
MD7 CAI CAU CAH 120.000 3.000
MD7 CAU CAI HAI 120.000 3.000
MD7 CAU CAI CAG 120.000 3.000
MD7 HAI CAI CAG 120.000 3.000
MD7 CAI CAG HAG 120.000 3.000
MD7 CAI CAG CAE 120.000 3.000
MD7 HAG CAG CAE 120.000 3.000
MD7 CAG CAE HAE 120.000 3.000
MD7 CAG CAE CAF 120.000 3.000
MD7 HAE CAE CAF 120.000 3.000
MD7 CAE CAF HAF 120.000 3.000
MD7 CAE CAF CAH 120.000 3.000
MD7 HAF CAF CAH 120.000 3.000
MD7 CAF CAH HAH 120.000 3.000
MD7 CAF CAH CAU 120.000 3.000
MD7 HAH CAH CAU 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
MD7 var_1 OAB CAQ CAR CAS 7.020 20.000 1
MD7 var_2 CAQ CAR CAD NAA -145.430 20.000 1
MD7 CONST_1 CAQ CAR CAS CAW -170.625 0.000 0
MD7 var_3 CAR CAS OAC HOAC 5.694 20.000 1
MD7 var_4 CAR CAS CAW CAN -119.938 20.000 3
MD7 var_5 CAS CAW CAO CAN 107.496 20.000 3
MD7 var_6 CAS CAW CAN CAO -107.495 20.000 3
MD7 CONST_2 OAB CAQ NAP CAT 0.000 0.000 0
MD7 var_7 CAQ NAP CAT CAJ -40.588 20.000 1
MD7 CONST_3 NAP CAT CAK CAM 180.000 0.000 0
MD7 CONST_4 NAP CAT CAJ CAL 180.000 0.000 0
MD7 CONST_5 CAT CAJ CAL CAV 0.000 0.000 0
MD7 CONST_6 CAJ CAL CAV CAU 180.000 0.000 0
MD7 CONST_7 CAL CAV CAM CAK 0.000 0.000 0
MD7 CONST_8 CAV CAM CAK CAT 0.000 0.000 0
MD7 CONST_9 CAL CAV CAU CAI 180.000 0.000 0
MD7 CONST_10 CAV CAU CAH CAF 180.000 0.000 0
MD7 CONST_11 CAV CAU CAI CAG 180.000 0.000 0
MD7 CONST_12 CAU CAI CAG CAE 0.000 0.000 0
MD7 CONST_13 CAI CAG CAE CAF 0.000 0.000 0
MD7 CONST_14 CAG CAE CAF CAH 0.000 0.000 0
MD7 CONST_15 CAE CAF CAH CAU 0.000 0.000 0
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
MD7 chir_01 CAW CAN CAO CAS 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
MD7 plan-1 CAS 0.020
MD7 plan-1 CAW 0.020
MD7 plan-1 OAC 0.020
MD7 plan-1 CAR 0.020
MD7 plan-1 CAD 0.020
MD7 plan-1 CAQ 0.020
MD7 plan-2 CAQ 0.020
MD7 plan-2 CAR 0.020
MD7 plan-2 OAB 0.020
MD7 plan-2 NAP 0.020
MD7 plan-2 HNAP 0.020
MD7 plan-3 NAP 0.020
MD7 plan-3 CAQ 0.020
MD7 plan-3 CAT 0.020
MD7 plan-3 HNAP 0.020
MD7 plan-4 CAT 0.020
MD7 plan-4 NAP 0.020
MD7 plan-4 CAK 0.020
MD7 plan-4 CAJ 0.020
MD7 plan-4 CAM 0.020
MD7 plan-4 CAL 0.020
MD7 plan-4 CAV 0.020
MD7 plan-4 HAK 0.020
MD7 plan-4 HAM 0.020
MD7 plan-4 HAJ 0.020
MD7 plan-4 HAL 0.020
MD7 plan-4 CAU 0.020
MD7 plan-4 HNAP 0.020
MD7 plan-5 CAU 0.020
MD7 plan-5 CAV 0.020
MD7 plan-5 CAH 0.020
MD7 plan-5 CAI 0.020
MD7 plan-5 CAF 0.020
MD7 plan-5 CAE 0.020
MD7 plan-5 CAG 0.020
MD7 plan-5 HAH 0.020
MD7 plan-5 HAF 0.020
MD7 plan-5 HAE 0.020
MD7 plan-5 HAG 0.020
MD7 plan-5 HAI 0.020
# ------------------------------------------------------
|
