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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
X94 X94 'PERINDOPRILAT ' non-polymer 50 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X94
#
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
X94 OAG O OC -0.500 0.000 0.000 0.000
X94 CAQ C C 0.000 0.473 -1.099 -0.365
X94 OAD O OC -0.500 1.268 -1.716 0.378
X94 CAV C CH1 0.000 0.085 -1.678 -1.702
X94 HAV H H 0.000 -0.380 -2.664 -1.562
X94 CAN C CH2 0.000 1.333 -1.809 -2.603
X94 HAN1 H H 0.000 1.291 -2.680 -3.260
X94 HAN2 H H 0.000 2.266 -1.828 -2.035
X94 CAT C CH1 0.000 1.271 -0.507 -3.459
X94 HAT H H 0.000 1.821 -0.593 -4.407
X94 CAL C CH2 0.000 1.794 0.625 -2.571
X94 HAL1 H H 0.000 2.882 0.555 -2.515
X94 HAL2 H H 0.000 1.372 0.511 -1.570
X94 CAI C CH2 0.000 1.397 1.985 -3.140
X94 HAI1 H H 0.000 1.785 2.089 -4.156
X94 HAI2 H H 0.000 1.803 2.782 -2.514
X94 CAJ C CH2 0.000 -0.132 2.080 -3.163
X94 HAJ1 H H 0.000 -0.439 3.066 -3.519
X94 HAJ2 H H 0.000 -0.531 1.916 -2.160
X94 CAM C CH2 0.000 -0.669 1.006 -4.109
X94 HAM2 H H 0.000 -0.280 1.199 -5.111
X94 HAM1 H H 0.000 -1.759 1.070 -4.124
X94 CAW C CH1 0.000 -0.250 -0.376 -3.662
X94 HAW H H 0.000 -0.559 -1.097 -4.431
X94 NAX N N 0.000 -0.854 -0.774 -2.388
X94 C C C 0.000 -2.055 -0.378 -1.923
X94 O O O 0.000 -2.764 0.335 -2.602
X94 CA C CH1 0.000 -2.520 -0.822 -0.559
X94 HA H H 0.000 -1.648 -0.972 0.093
X94 CB C CH3 0.000 -3.294 -2.134 -0.686
X94 HB3C H H 0.000 -3.497 -2.521 0.279
X94 HB2C H H 0.000 -4.208 -1.959 -1.193
X94 HB1C H H 0.000 -2.717 -2.835 -1.232
X94 N N NH1 0.000 -3.392 0.208 0.020
X94 H H H 0.000 -3.925 0.876 -0.519
X94 CAU C CH1 0.000 -3.388 0.138 1.487
X94 HAU H H 0.000 -2.388 -0.154 1.837
X94 CAP C C 0.000 -4.398 -0.883 1.944
X94 OAC O OC -0.500 -5.077 -1.511 1.102
X94 OAF O OC -0.500 -4.557 -1.104 3.165
X94 CAK C CH2 0.000 -3.750 1.507 2.065
X94 HAK1 H H 0.000 -3.835 1.432 3.151
X94 HAK2 H H 0.000 -4.704 1.837 1.649
X94 CAH C CH2 0.000 -2.658 2.517 1.707
X94 HAH1 H H 0.000 -2.574 2.590 0.620
X94 HAH2 H H 0.000 -1.705 2.185 2.123
X94 CAA C CH3 0.000 -3.020 3.886 2.285
X94 HAA3 H H 0.000 -3.103 3.818 3.340
X94 HAA2 H H 0.000 -2.266 4.589 2.037
X94 HAA1 H H 0.000 -3.946 4.211 1.882
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
X94 OAG n/a CAQ START
X94 CAQ OAG CAV .
X94 OAD CAQ . .
X94 CAV CAQ NAX .
X94 HAV CAV . .
X94 CAN CAV CAT .
X94 HAN1 CAN . .
X94 HAN2 CAN . .
X94 CAT CAN CAW .
X94 HAT CAT . .
X94 CAL CAT CAI .
X94 HAL1 CAL . .
X94 HAL2 CAL . .
X94 CAI CAL CAJ .
X94 HAI1 CAI . .
X94 HAI2 CAI . .
X94 CAJ CAI CAM .
X94 HAJ1 CAJ . .
X94 HAJ2 CAJ . .
X94 CAM CAJ HAM1 .
X94 HAM2 CAM . .
X94 HAM1 CAM . .
X94 CAW CAT HAW .
X94 HAW CAW . .
X94 NAX CAV C .
X94 C NAX CA .
X94 O C . .
X94 CA C N .
X94 HA CA . .
X94 CB CA HB1C .
X94 HB3C CB . .
X94 HB2C CB . .
X94 HB1C CB . .
X94 N CA CAU .
X94 H N . .
X94 CAU N CAK .
X94 HAU CAU . .
X94 CAP CAU OAF .
X94 OAC CAP . .
X94 OAF CAP . .
X94 CAK CAU CAH .
X94 HAK1 CAK . .
X94 HAK2 CAK . .
X94 CAH CAK CAA .
X94 HAH1 CAH . .
X94 HAH2 CAH . .
X94 CAA CAH HAA1 .
X94 HAA3 CAA . .
X94 HAA2 CAA . .
X94 HAA1 CAA . END
X94 NAX CAW . ADD
X94 CAW CAM . 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
X94 CAA CAH single 1.513 0.020
X94 CAH CAK single 1.524 0.020
X94 CAK CAU single 1.524 0.020
X94 CAP CAU single 1.500 0.020
X94 CAU N single 1.450 0.020
X94 OAF CAP deloc 1.250 0.020
X94 OAC CAP deloc 1.250 0.020
X94 N CA single 1.450 0.020
X94 CB CA single 1.524 0.020
X94 CA C single 1.500 0.020
X94 O C double 1.220 0.020
X94 C NAX single 1.330 0.020
X94 NAX CAW single 1.455 0.020
X94 NAX CAV single 1.455 0.020
X94 CAW CAM single 1.524 0.020
X94 CAW CAT single 1.524 0.020
X94 CAM CAJ single 1.524 0.020
X94 CAJ CAI single 1.524 0.020
X94 CAI CAL single 1.524 0.020
X94 CAL CAT single 1.524 0.020
X94 CAT CAN single 1.524 0.020
X94 CAN CAV single 1.524 0.020
X94 CAV CAQ single 1.500 0.020
X94 CAQ OAG deloc 1.250 0.020
X94 OAD CAQ deloc 1.250 0.020
X94 HAA1 CAA single 1.059 0.020
X94 HAA2 CAA single 1.059 0.020
X94 HAA3 CAA single 1.059 0.020
X94 HAH1 CAH single 1.092 0.020
X94 HAH2 CAH single 1.092 0.020
X94 HAK1 CAK single 1.092 0.020
X94 HAK2 CAK single 1.092 0.020
X94 HAU CAU single 1.099 0.020
X94 H N single 1.010 0.020
X94 HA CA single 1.099 0.020
X94 HB1C CB single 1.059 0.020
X94 HB2C CB single 1.059 0.020
X94 HB3C CB single 1.059 0.020
X94 HAW CAW single 1.099 0.020
X94 HAV CAV single 1.099 0.020
X94 HAM1 CAM single 1.092 0.020
X94 HAM2 CAM single 1.092 0.020
X94 HAT CAT single 1.099 0.020
X94 HAJ1 CAJ single 1.092 0.020
X94 HAJ2 CAJ single 1.092 0.020
X94 HAI1 CAI single 1.092 0.020
X94 HAI2 CAI single 1.092 0.020
X94 HAL1 CAL single 1.092 0.020
X94 HAL2 CAL single 1.092 0.020
X94 HAN1 CAN single 1.092 0.020
X94 HAN2 CAN single 1.092 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
X94 OAG CAQ OAD 123.000 3.000
X94 OAG CAQ CAV 118.500 3.000
X94 OAD CAQ CAV 118.500 3.000
X94 CAQ CAV HAV 108.810 3.000
X94 CAQ CAV CAN 109.470 3.000
X94 CAQ CAV NAX 111.600 3.000
X94 HAV CAV CAN 108.340 3.000
X94 HAV CAV NAX 109.470 3.000
X94 CAN CAV NAX 105.000 3.000
X94 CAV CAN HAN1 109.470 3.000
X94 CAV CAN HAN2 109.470 3.000
X94 CAV CAN CAT 111.000 3.000
X94 HAN1 CAN HAN2 107.900 3.000
X94 HAN1 CAN CAT 109.470 3.000
X94 HAN2 CAN CAT 109.470 3.000
X94 CAN CAT HAT 108.340 3.000
X94 CAN CAT CAL 109.470 3.000
X94 CAN CAT CAW 111.000 3.000
X94 HAT CAT CAL 108.340 3.000
X94 HAT CAT CAW 108.340 3.000
X94 CAL CAT CAW 111.000 3.000
X94 CAT CAL HAL1 109.470 3.000
X94 CAT CAL HAL2 109.470 3.000
X94 CAT CAL CAI 111.000 3.000
X94 HAL1 CAL HAL2 107.900 3.000
X94 HAL1 CAL CAI 109.470 3.000
X94 HAL2 CAL CAI 109.470 3.000
X94 CAL CAI HAI1 109.470 3.000
X94 CAL CAI HAI2 109.470 3.000
X94 CAL CAI CAJ 111.000 3.000
X94 HAI1 CAI HAI2 107.900 3.000
X94 HAI1 CAI CAJ 109.470 3.000
X94 HAI2 CAI CAJ 109.470 3.000
X94 CAI CAJ HAJ1 109.470 3.000
X94 CAI CAJ HAJ2 109.470 3.000
X94 CAI CAJ CAM 111.000 3.000
X94 HAJ1 CAJ HAJ2 107.900 3.000
X94 HAJ1 CAJ CAM 109.470 3.000
X94 HAJ2 CAJ CAM 109.470 3.000
X94 CAJ CAM HAM2 109.470 3.000
X94 CAJ CAM HAM1 109.470 3.000
X94 CAJ CAM CAW 111.000 3.000
X94 HAM2 CAM HAM1 107.900 3.000
X94 HAM2 CAM CAW 109.470 3.000
X94 HAM1 CAM CAW 109.470 3.000
X94 CAT CAW HAW 108.340 3.000
X94 CAT CAW NAX 105.000 3.000
X94 CAT CAW CAM 111.000 3.000
X94 NAX CAW CAM 105.000 3.000
X94 HAW CAW NAX 109.470 3.000
X94 HAW CAW CAM 108.340 3.000
X94 CAV NAX C 121.000 3.000
X94 CAV NAX CAW 120.000 3.000
X94 C NAX CAW 121.000 3.000
X94 NAX C O 123.000 3.000
X94 NAX C CA 116.500 3.000
X94 O C CA 120.500 3.000
X94 C CA HA 108.810 3.000
X94 C CA CB 109.470 3.000
X94 C CA N 111.600 3.000
X94 HA CA CB 108.340 3.000
X94 HA CA N 108.550 3.000
X94 CB CA N 110.000 3.000
X94 CA CB HB3C 109.470 3.000
X94 CA CB HB2C 109.470 3.000
X94 CA CB HB1C 109.470 3.000
X94 HB3C CB HB2C 109.470 3.000
X94 HB3C CB HB1C 109.470 3.000
X94 HB2C CB HB1C 109.470 3.000
X94 CA N H 118.500 3.000
X94 CA N CAU 120.000 3.000
X94 H N CAU 118.500 3.000
X94 N CAU HAU 108.550 3.000
X94 N CAU CAP 111.600 3.000
X94 N CAU CAK 110.000 3.000
X94 HAU CAU CAP 108.810 3.000
X94 HAU CAU CAK 108.340 3.000
X94 CAP CAU CAK 109.470 3.000
X94 CAU CAP OAC 118.500 3.000
X94 CAU CAP OAF 118.500 3.000
X94 OAC CAP OAF 123.000 3.000
X94 CAU CAK HAK1 109.470 3.000
X94 CAU CAK HAK2 109.470 3.000
X94 CAU CAK CAH 111.000 3.000
X94 HAK1 CAK HAK2 107.900 3.000
X94 HAK1 CAK CAH 109.470 3.000
X94 HAK2 CAK CAH 109.470 3.000
X94 CAK CAH HAH1 109.470 3.000
X94 CAK CAH HAH2 109.470 3.000
X94 CAK CAH CAA 111.000 3.000
X94 HAH1 CAH HAH2 107.900 3.000
X94 HAH1 CAH CAA 109.470 3.000
X94 HAH2 CAH CAA 109.470 3.000
X94 CAH CAA HAA3 109.470 3.000
X94 CAH CAA HAA2 109.470 3.000
X94 CAH CAA HAA1 109.470 3.000
X94 HAA3 CAA HAA2 109.470 3.000
X94 HAA3 CAA HAA1 109.470 3.000
X94 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
X94 var_1 OAG CAQ CAV NAX 0.006 20.000 3
X94 var_2 CAQ CAV CAN CAT -90.000 20.000 3
X94 var_3 CAV CAN CAT CAW -30.000 20.000 3
X94 var_4 CAN CAT CAL CAI -150.000 20.000 3
X94 var_5 CAT CAL CAI CAJ 60.000 20.000 3
X94 var_6 CAL CAI CAJ CAM -60.000 20.000 3
X94 var_7 CAI CAJ CAM CAW 60.000 20.000 3
X94 var_8 CAN CAT CAW NAX 30.000 20.000 3
X94 var_9 CAT CAW CAM CAJ -60.000 20.000 3
X94 var_10 CAQ CAV NAX C -60.000 20.000 3
X94 var_11 CAV NAX CAW CAT -30.000 20.000 3
X94 CONST_1 CAV NAX C CA 0.000 0.000 0
X94 var_12 NAX C CA N 149.692 20.000 3
X94 var_13 C CA CB HB1C 51.656 20.000 3
X94 var_14 C CA N CAU -154.938 20.000 3
X94 var_15 CA N CAU CAK 154.991 20.000 3
X94 var_16 N CAU CAP OAF 179.988 20.000 3
X94 var_17 N CAU CAK CAH -65.035 20.000 3
X94 var_18 CAU CAK CAH CAA 180.000 20.000 3
X94 var_19 CAK CAH CAA HAA1 -59.980 20.000 3
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
X94 chir_01 CAU CAK CAP N negativ
X94 chir_02 CA N CB C negativ
X94 chir_03 CAW NAX CAM CAT negativ
X94 chir_04 CAT CAW CAL CAN negativ
X94 chir_05 CAV NAX CAN CAQ negativ
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
X94 plan-1 CAP 0.020
X94 plan-1 CAU 0.020
X94 plan-1 OAF 0.020
X94 plan-1 OAC 0.020
X94 plan-2 N 0.020
X94 plan-2 CAU 0.020
X94 plan-2 CA 0.020
X94 plan-2 H 0.020
X94 plan-3 C 0.020
X94 plan-3 CA 0.020
X94 plan-3 O 0.020
X94 plan-3 NAX 0.020
X94 plan-4 NAX 0.020
X94 plan-4 C 0.020
X94 plan-4 CAW 0.020
X94 plan-4 CAV 0.020
X94 plan-5 CAQ 0.020
X94 plan-5 CAV 0.020
X94 plan-5 OAD 0.020
X94 plan-5 OAG 0.020
# ------------------------------------------------------
|
