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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
X92 X92 'RAMIPRILAT ' non-polymer 54 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X92
#
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
X92 OAC O OC -0.500 0.000 0.000 0.000
X92 CAT C C 0.000 -0.170 -0.419 1.167
X92 OAF O OC -0.500 -0.310 0.393 2.108
X92 CAZ C CH1 0.000 -0.208 -1.900 1.438
X92 HAZ H H 0.000 -0.527 -2.091 2.473
X92 CAQ C CH2 0.000 1.180 -2.531 1.179
X92 HAQ1 H H 0.000 1.839 -2.488 2.048
X92 HAQ2 H H 0.000 1.691 -2.101 0.315
X92 CAY C CH1 0.000 0.810 -4.005 0.881
X92 HAY H H 0.000 0.735 -4.612 1.794
X92 CAN C CH2 0.000 1.815 -4.582 -0.127
X92 HAN1 H H 0.000 2.241 -5.517 0.243
X92 HAN2 H H 0.000 2.618 -3.870 -0.325
X92 CAL C CH2 0.000 1.032 -4.851 -1.427
X92 HAL1 H H 0.000 0.659 -5.877 -1.476
X92 HAL2 H H 0.000 1.630 -4.640 -2.316
X92 CAO C CH2 0.000 -0.162 -3.870 -1.361
X92 HAO2 H H 0.000 -1.012 -4.205 -1.959
X92 HAO1 H H 0.000 0.114 -2.856 -1.659
X92 CBA C CH1 0.000 -0.547 -3.882 0.138
X92 HBA H H 0.000 -1.229 -4.708 0.383
X92 NBB N N 0.000 -1.114 -2.573 0.490
X92 C C C 0.000 -2.271 -2.066 0.018
X92 O O O 0.000 -2.959 -2.724 -0.732
X92 CA C CH1 0.000 -2.709 -0.683 0.424
X92 HA H H 0.000 -1.904 0.034 0.211
X92 CB C CH3 0.000 -3.024 -0.666 1.921
X92 HB3C H H 0.000 -2.158 -0.937 2.468
X92 HB2C H H 0.000 -3.332 0.306 2.208
X92 HB1C H H 0.000 -3.801 -1.357 2.127
X92 N N NH1 0.000 -3.910 -0.308 -0.334
X92 H H H 0.000 -4.566 -0.967 -0.730
X92 CAX C CH1 0.000 -4.032 1.152 -0.439
X92 HAX H H 0.000 -3.660 1.619 0.484
X92 CAS C C 0.000 -3.221 1.640 -1.611
X92 OAB O OC -0.500 -2.582 0.824 -2.313
X92 OAE O OC -0.500 -3.184 2.860 -1.884
X92 CAP C CH2 0.000 -5.501 1.528 -0.645
X92 HAP1 H H 0.000 -5.895 0.995 -1.513
X92 HAP2 H H 0.000 -5.581 2.604 -0.813
X92 CAM C CH2 0.000 -6.305 1.144 0.600
X92 HAM1 H H 0.000 -5.909 1.676 1.467
X92 HAM2 H H 0.000 -6.223 0.068 0.767
X92 CAV C CR6 0.000 -7.751 1.515 0.398
X92 CAK C CR16 0.000 -8.625 0.604 -0.165
X92 HAK H H 0.000 -8.270 -0.374 -0.465
X92 CAJ C CR16 0.000 -8.205 2.764 0.779
X92 HAJ H H 0.000 -7.520 3.478 1.219
X92 CAH C CR16 0.000 -9.533 3.102 0.598
X92 HAH H H 0.000 -9.888 4.080 0.897
X92 CAG C CR16 0.000 -10.408 2.190 0.036
X92 HAG H H 0.000 -11.449 2.455 -0.105
X92 CAI C CR16 0.000 -9.955 0.941 -0.345
X92 HAI H H 0.000 -10.640 0.227 -0.784
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
X92 OAC n/a CAT START
X92 CAT OAC CAZ .
X92 OAF CAT . .
X92 CAZ CAT NBB .
X92 HAZ CAZ . .
X92 CAQ CAZ CAY .
X92 HAQ1 CAQ . .
X92 HAQ2 CAQ . .
X92 CAY CAQ CBA .
X92 HAY CAY . .
X92 CAN CAY CAL .
X92 HAN1 CAN . .
X92 HAN2 CAN . .
X92 CAL CAN CAO .
X92 HAL1 CAL . .
X92 HAL2 CAL . .
X92 CAO CAL HAO1 .
X92 HAO2 CAO . .
X92 HAO1 CAO . .
X92 CBA CAY HBA .
X92 HBA CBA . .
X92 NBB CAZ C .
X92 C NBB CA .
X92 O C . .
X92 CA C N .
X92 HA CA . .
X92 CB CA HB1C .
X92 HB3C CB . .
X92 HB2C CB . .
X92 HB1C CB . .
X92 N CA CAX .
X92 H N . .
X92 CAX N CAP .
X92 HAX CAX . .
X92 CAS CAX OAE .
X92 OAB CAS . .
X92 OAE CAS . .
X92 CAP CAX CAM .
X92 HAP1 CAP . .
X92 HAP2 CAP . .
X92 CAM CAP CAV .
X92 HAM1 CAM . .
X92 HAM2 CAM . .
X92 CAV CAM CAJ .
X92 CAK CAV HAK .
X92 HAK CAK . .
X92 CAJ CAV CAH .
X92 HAJ CAJ . .
X92 CAH CAJ CAG .
X92 HAH CAH . .
X92 CAG CAH CAI .
X92 HAG CAG . .
X92 CAI CAG HAI .
X92 HAI CAI . END
X92 CAK CAI . ADD
X92 NBB CBA . ADD
X92 CBA CAO . 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
X92 CAH CAJ double 1.390 0.020
X92 CAJ CAV single 1.390 0.020
X92 CAG CAH single 1.390 0.020
X92 CAI CAG double 1.390 0.020
X92 CAK CAI single 1.390 0.020
X92 CAK CAV double 1.390 0.020
X92 CAV CAM single 1.511 0.020
X92 CAM CAP single 1.524 0.020
X92 CAP CAX single 1.524 0.020
X92 CAS CAX single 1.500 0.020
X92 CAX N single 1.450 0.020
X92 OAE CAS deloc 1.250 0.020
X92 OAB CAS deloc 1.250 0.020
X92 N CA single 1.450 0.020
X92 CB CA single 1.524 0.020
X92 CA C single 1.500 0.020
X92 O C double 1.220 0.020
X92 C NBB single 1.330 0.020
X92 NBB CBA single 1.455 0.020
X92 NBB CAZ single 1.455 0.020
X92 CBA CAO single 1.524 0.020
X92 CBA CAY single 1.524 0.020
X92 CAO CAL single 1.524 0.020
X92 CAL CAN single 1.524 0.020
X92 CAN CAY single 1.524 0.020
X92 CAY CAQ single 1.524 0.020
X92 CAQ CAZ single 1.524 0.020
X92 CAZ CAT single 1.500 0.020
X92 OAF CAT deloc 1.250 0.020
X92 CAT OAC deloc 1.250 0.020
X92 HAJ CAJ single 1.083 0.020
X92 HAH CAH single 1.083 0.020
X92 HAG CAG single 1.083 0.020
X92 HAI CAI single 1.083 0.020
X92 HAK CAK single 1.083 0.020
X92 HAM1 CAM single 1.092 0.020
X92 HAM2 CAM single 1.092 0.020
X92 HAP1 CAP single 1.092 0.020
X92 HAP2 CAP single 1.092 0.020
X92 HAX CAX single 1.099 0.020
X92 H N single 1.010 0.020
X92 HA CA single 1.099 0.020
X92 HB1C CB single 1.059 0.020
X92 HB2C CB single 1.059 0.020
X92 HB3C CB single 1.059 0.020
X92 HBA CBA single 1.099 0.020
X92 HAZ CAZ single 1.099 0.020
X92 HAO1 CAO single 1.092 0.020
X92 HAO2 CAO single 1.092 0.020
X92 HAY CAY single 1.099 0.020
X92 HAL1 CAL single 1.092 0.020
X92 HAL2 CAL single 1.092 0.020
X92 HAN1 CAN single 1.092 0.020
X92 HAN2 CAN single 1.092 0.020
X92 HAQ1 CAQ single 1.092 0.020
X92 HAQ2 CAQ 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
X92 OAC CAT OAF 123.000 3.000
X92 OAC CAT CAZ 118.500 3.000
X92 OAF CAT CAZ 118.500 3.000
X92 CAT CAZ HAZ 108.810 3.000
X92 CAT CAZ CAQ 109.470 3.000
X92 CAT CAZ NBB 111.600 3.000
X92 HAZ CAZ CAQ 108.340 3.000
X92 HAZ CAZ NBB 109.470 3.000
X92 CAQ CAZ NBB 105.000 3.000
X92 CAZ CAQ HAQ1 109.470 3.000
X92 CAZ CAQ HAQ2 109.470 3.000
X92 CAZ CAQ CAY 111.000 3.000
X92 HAQ1 CAQ HAQ2 107.900 3.000
X92 HAQ1 CAQ CAY 109.470 3.000
X92 HAQ2 CAQ CAY 109.470 3.000
X92 CAQ CAY HAY 108.340 3.000
X92 CAQ CAY CAN 109.470 3.000
X92 CAQ CAY CBA 111.000 3.000
X92 HAY CAY CAN 108.340 3.000
X92 HAY CAY CBA 108.340 3.000
X92 CAN CAY CBA 111.000 3.000
X92 CAY CAN HAN1 109.470 3.000
X92 CAY CAN HAN2 109.470 3.000
X92 CAY CAN CAL 111.000 3.000
X92 HAN1 CAN HAN2 107.900 3.000
X92 HAN1 CAN CAL 109.470 3.000
X92 HAN2 CAN CAL 109.470 3.000
X92 CAN CAL HAL1 109.470 3.000
X92 CAN CAL HAL2 109.470 3.000
X92 CAN CAL CAO 111.000 3.000
X92 HAL1 CAL HAL2 107.900 3.000
X92 HAL1 CAL CAO 109.470 3.000
X92 HAL2 CAL CAO 109.470 3.000
X92 CAL CAO HAO2 109.470 3.000
X92 CAL CAO HAO1 109.470 3.000
X92 CAL CAO CBA 111.000 3.000
X92 HAO2 CAO HAO1 107.900 3.000
X92 HAO2 CAO CBA 109.470 3.000
X92 HAO1 CAO CBA 109.470 3.000
X92 CAY CBA HBA 108.340 3.000
X92 CAY CBA NBB 105.000 3.000
X92 CAY CBA CAO 111.000 3.000
X92 NBB CBA CAO 105.000 3.000
X92 HBA CBA NBB 109.470 3.000
X92 HBA CBA CAO 108.340 3.000
X92 CAZ NBB C 121.000 3.000
X92 CAZ NBB CBA 120.000 3.000
X92 C NBB CBA 121.000 3.000
X92 NBB C O 123.000 3.000
X92 NBB C CA 116.500 3.000
X92 O C CA 120.500 3.000
X92 C CA HA 108.810 3.000
X92 C CA CB 109.470 3.000
X92 C CA N 111.600 3.000
X92 HA CA CB 108.340 3.000
X92 HA CA N 108.550 3.000
X92 CB CA N 110.000 3.000
X92 CA CB HB3C 109.470 3.000
X92 CA CB HB2C 109.470 3.000
X92 CA CB HB1C 109.470 3.000
X92 HB3C CB HB2C 109.470 3.000
X92 HB3C CB HB1C 109.470 3.000
X92 HB2C CB HB1C 109.470 3.000
X92 CA N H 118.500 3.000
X92 CA N CAX 120.000 3.000
X92 H N CAX 118.500 3.000
X92 N CAX HAX 108.550 3.000
X92 N CAX CAS 111.600 3.000
X92 N CAX CAP 110.000 3.000
X92 HAX CAX CAS 108.810 3.000
X92 HAX CAX CAP 108.340 3.000
X92 CAS CAX CAP 109.470 3.000
X92 CAX CAS OAB 118.500 3.000
X92 CAX CAS OAE 118.500 3.000
X92 OAB CAS OAE 123.000 3.000
X92 CAX CAP HAP1 109.470 3.000
X92 CAX CAP HAP2 109.470 3.000
X92 CAX CAP CAM 111.000 3.000
X92 HAP1 CAP HAP2 107.900 3.000
X92 HAP1 CAP CAM 109.470 3.000
X92 HAP2 CAP CAM 109.470 3.000
X92 CAP CAM HAM1 109.470 3.000
X92 CAP CAM HAM2 109.470 3.000
X92 CAP CAM CAV 109.470 3.000
X92 HAM1 CAM HAM2 107.900 3.000
X92 HAM1 CAM CAV 109.470 3.000
X92 HAM2 CAM CAV 109.470 3.000
X92 CAM CAV CAK 120.000 3.000
X92 CAM CAV CAJ 120.000 3.000
X92 CAK CAV CAJ 120.000 3.000
X92 CAV CAK HAK 120.000 3.000
X92 CAV CAK CAI 120.000 3.000
X92 HAK CAK CAI 120.000 3.000
X92 CAV CAJ HAJ 120.000 3.000
X92 CAV CAJ CAH 120.000 3.000
X92 HAJ CAJ CAH 120.000 3.000
X92 CAJ CAH HAH 120.000 3.000
X92 CAJ CAH CAG 120.000 3.000
X92 HAH CAH CAG 120.000 3.000
X92 CAH CAG HAG 120.000 3.000
X92 CAH CAG CAI 120.000 3.000
X92 HAG CAG CAI 120.000 3.000
X92 CAG CAI HAI 120.000 3.000
X92 CAG CAI CAK 120.000 3.000
X92 HAI CAI CAK 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
X92 var_1 OAC CAT CAZ NBB -48.477 20.000 3
X92 var_2 CAT CAZ CAQ CAY -150.000 20.000 3
X92 var_3 CAZ CAQ CAY CBA 30.000 20.000 3
X92 var_4 CAQ CAY CAN CAL -120.000 20.000 3
X92 var_5 CAY CAN CAL CAO 30.000 20.000 3
X92 var_6 CAN CAL CAO CBA -30.000 20.000 3
X92 var_7 CAQ CAY CBA NBB -30.000 20.000 3
X92 var_8 CAY CBA CAO CAL 30.000 20.000 3
X92 var_9 CAT CAZ NBB C -30.000 20.000 3
X92 var_10 CAZ NBB CBA CAY 0.000 20.000 3
X92 CONST_1 CAZ NBB C CA 0.000 0.000 0
X92 var_11 NBB C CA N 173.704 20.000 3
X92 var_12 C CA CB HB1C -60.029 20.000 3
X92 var_13 C CA N CAX -155.019 20.000 3
X92 var_14 CA N CAX CAP -154.964 20.000 3
X92 var_15 N CAX CAS OAE 179.993 20.000 3
X92 var_16 N CAX CAP CAM 65.008 20.000 3
X92 var_17 CAX CAP CAM CAV 179.967 20.000 3
X92 var_18 CAP CAM CAV CAJ -90.200 20.000 2
X92 CONST_2 CAM CAV CAK CAI 180.000 0.000 0
X92 CONST_3 CAV CAK CAI CAG 0.000 0.000 0
X92 CONST_4 CAM CAV CAJ CAH 180.000 0.000 0
X92 CONST_5 CAV CAJ CAH CAG 0.000 0.000 0
X92 CONST_6 CAJ CAH CAG CAI 0.000 0.000 0
X92 CONST_7 CAH CAG CAI CAK 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
X92 chir_01 CAX CAP CAS N positiv
X92 chir_02 CA N CB C negativ
X92 chir_03 CBA NBB CAO CAY negativ
X92 chir_04 CAY CBA CAN CAQ negativ
X92 chir_05 CAZ NBB CAQ CAT 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
X92 plan-1 CAK 0.020
X92 plan-1 CAI 0.020
X92 plan-1 CAV 0.020
X92 plan-1 HAK 0.020
X92 plan-1 CAG 0.020
X92 plan-1 CAH 0.020
X92 plan-1 CAJ 0.020
X92 plan-1 HAI 0.020
X92 plan-1 HAG 0.020
X92 plan-1 HAH 0.020
X92 plan-1 HAJ 0.020
X92 plan-1 CAM 0.020
X92 plan-2 CAS 0.020
X92 plan-2 CAX 0.020
X92 plan-2 OAE 0.020
X92 plan-2 OAB 0.020
X92 plan-3 N 0.020
X92 plan-3 CAX 0.020
X92 plan-3 CA 0.020
X92 plan-3 H 0.020
X92 plan-4 C 0.020
X92 plan-4 CA 0.020
X92 plan-4 O 0.020
X92 plan-4 NBB 0.020
X92 plan-5 NBB 0.020
X92 plan-5 C 0.020
X92 plan-5 CBA 0.020
X92 plan-5 CAZ 0.020
X92 plan-6 CAT 0.020
X92 plan-6 CAZ 0.020
X92 plan-6 OAF 0.020
X92 plan-6 OAC 0.020
# ------------------------------------------------------
|
