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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
KR2 KR2 '(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)' non-polymer 54 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KR2
#
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
KR2 FAJ F F 0.000 0.000 0.000 0.000
KR2 CAF C CR6 0.000 0.584 -0.854 -0.851
KR2 CAE C CR16 0.000 0.745 -0.493 -2.188
KR2 HAE H H 0.000 0.398 0.473 -2.533
KR2 CAD C CR6 0.000 1.352 -1.375 -3.082
KR2 FAI F F 0.000 1.506 -1.028 -4.366
KR2 CAC C CR6 0.000 1.799 -2.619 -2.637
KR2 FAB F F 0.000 2.383 -3.466 -3.495
KR2 CAH C CR16 0.000 1.640 -2.981 -1.300
KR2 HAH H H 0.000 1.986 -3.946 -0.950
KR2 CAG C CR6 0.000 1.034 -2.094 -0.424
KR2 CAK C CH2 0.000 0.863 -2.489 1.023
KR2 HAK1 H H 0.000 0.394 -1.642 1.528
KR2 HAK2 H H 0.000 1.864 -2.645 1.429
KR2 CAL C CH1 0.000 0.012 -3.758 1.247
KR2 HAL H H 0.000 0.472 -4.601 0.714
KR2 NAM N NH2 0.000 -0.016 -4.051 2.686
KR2 HAM2 H H 0.000 0.333 -3.373 3.353
KR2 HAM1 H H 0.000 -0.383 -4.934 3.021
KR2 CAN C CH2 0.000 -1.440 -3.605 0.791
KR2 HAN1 H H 0.000 -1.975 -4.525 1.034
KR2 HAN2 H H 0.000 -1.446 -3.456 -0.291
KR2 CAO C C 0.000 -2.115 -2.434 1.465
KR2 OAP O O 0.000 -1.461 -1.713 2.224
KR2 NAQ N N 0.000 -3.445 -2.192 1.147
KR2 CAS C CH2 0.000 -4.187 -1.058 1.687
KR2 HAS1 H H 0.000 -3.465 -0.241 1.740
KR2 HAS2 H H 0.000 -4.472 -1.357 2.698
KR2 CAT C CH2 0.000 -5.429 -0.594 0.921
KR2 HAT1 H H 0.000 -5.799 0.302 1.423
KR2 HAT2 H H 0.000 -6.173 -1.389 1.004
KR2 CNN C CH2 0.000 -5.173 -0.286 -0.555
KR2 HNN1 H H 0.000 -4.199 0.204 -0.625
KR2 HNN2 H H 0.000 -5.951 0.405 -0.887
KR2 CDD C CH2 0.000 -5.182 -1.533 -1.443
KR2 HDD1 H H 0.000 -5.084 -1.196 -2.477
KR2 HDD2 H H 0.000 -6.152 -2.017 -1.310
KR2 CAV C CH2 0.000 -4.069 -2.525 -1.122
KR2 HAV2 H H 0.000 -3.111 -2.026 -1.286
KR2 HAV1 H H 0.000 -4.159 -3.371 -1.807
KR2 NAR N N 0.000 -4.142 -3.001 0.254
KR2 CAW C C 0.000 -4.950 -4.056 0.665
KR2 OAA O O 0.000 -5.689 -4.706 -0.072
KR2 CAX C CR6 0.000 -4.958 -4.413 2.093
KR2 CAY C CR16 0.000 -4.051 -5.351 2.574
KR2 HAY H H 0.000 -3.342 -5.817 1.902
KR2 CAZ C CR16 0.000 -5.874 -3.809 2.949
KR2 HAZ H H 0.000 -6.577 -3.079 2.567
KR2 CBA C CR16 0.000 -5.882 -4.147 4.303
KR2 HBA H H 0.000 -6.593 -3.681 4.973
KR2 CBB C CR16 0.000 -4.975 -5.087 4.792
KR2 HBB H H 0.000 -4.981 -5.349 5.843
KR2 CBC C CR16 0.000 -4.060 -5.689 3.928
KR2 HBC H H 0.000 -3.356 -6.418 4.309
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
KR2 FAJ n/a CAF START
KR2 CAF FAJ CAG .
KR2 CAE CAF CAD .
KR2 HAE CAE . .
KR2 CAD CAE CAC .
KR2 FAI CAD . .
KR2 CAC CAD CAH .
KR2 FAB CAC . .
KR2 CAH CAC HAH .
KR2 HAH CAH . .
KR2 CAG CAF CAK .
KR2 CAK CAG CAL .
KR2 HAK1 CAK . .
KR2 HAK2 CAK . .
KR2 CAL CAK CAN .
KR2 HAL CAL . .
KR2 NAM CAL HAM1 .
KR2 HAM2 NAM . .
KR2 HAM1 NAM . .
KR2 CAN CAL CAO .
KR2 HAN1 CAN . .
KR2 HAN2 CAN . .
KR2 CAO CAN NAQ .
KR2 OAP CAO . .
KR2 NAQ CAO NAR .
KR2 CAS NAQ CAT .
KR2 HAS1 CAS . .
KR2 HAS2 CAS . .
KR2 CAT CAS CNN .
KR2 HAT1 CAT . .
KR2 HAT2 CAT . .
KR2 CNN CAT CDD .
KR2 HNN1 CNN . .
KR2 HNN2 CNN . .
KR2 CDD CNN CAV .
KR2 HDD1 CDD . .
KR2 HDD2 CDD . .
KR2 CAV CDD HAV1 .
KR2 HAV2 CAV . .
KR2 HAV1 CAV . .
KR2 NAR NAQ CAW .
KR2 CAW NAR CAX .
KR2 OAA CAW . .
KR2 CAX CAW CAZ .
KR2 CAY CAX HAY .
KR2 HAY CAY . .
KR2 CAZ CAX CBA .
KR2 HAZ CAZ . .
KR2 CBA CAZ CBB .
KR2 HBA CBA . .
KR2 CBB CBA CBC .
KR2 HBB CBB . .
KR2 CBC CBB HBC .
KR2 HBC CBC . END
KR2 CAY CBC . ADD
KR2 NAR CAV . ADD
KR2 CAG 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
KR2 CAY CBC single 1.390 0.020
KR2 CAY CAX double 1.390 0.020
KR2 HAY CAY single 1.083 0.020
KR2 CBC CBB double 1.390 0.020
KR2 HBC CBC single 1.083 0.020
KR2 CBB CBA single 1.390 0.020
KR2 HBB CBB single 1.083 0.020
KR2 CBA CAZ double 1.390 0.020
KR2 HBA CBA single 1.083 0.020
KR2 CAZ CAX single 1.390 0.020
KR2 HAZ CAZ single 1.083 0.020
KR2 CAX CAW single 1.500 0.020
KR2 CAW NAR single 1.330 0.020
KR2 OAA CAW double 1.220 0.020
KR2 NAR NAQ single 1.410 0.020
KR2 NAR CAV single 1.455 0.020
KR2 HAV1 CAV single 1.092 0.020
KR2 HAV2 CAV single 1.092 0.020
KR2 CAV CDD single 1.524 0.020
KR2 HDD1 CDD single 1.092 0.020
KR2 HDD2 CDD single 1.092 0.020
KR2 CDD CNN single 1.524 0.020
KR2 HNN1 CNN single 1.092 0.020
KR2 HNN2 CNN single 1.092 0.020
KR2 CNN CAT single 1.524 0.020
KR2 HAT1 CAT single 1.092 0.020
KR2 HAT2 CAT single 1.092 0.020
KR2 CAT CAS single 1.524 0.020
KR2 CAS NAQ single 1.455 0.020
KR2 HAS1 CAS single 1.092 0.020
KR2 HAS2 CAS single 1.092 0.020
KR2 NAQ CAO single 1.330 0.020
KR2 CAO CAN single 1.510 0.020
KR2 OAP CAO double 1.220 0.020
KR2 CAN CAL single 1.524 0.020
KR2 HAN1 CAN single 1.092 0.020
KR2 HAN2 CAN single 1.092 0.020
KR2 NAM CAL single 1.450 0.020
KR2 HAL CAL single 1.099 0.020
KR2 CAL CAK single 1.524 0.020
KR2 HAM1 NAM single 1.010 0.020
KR2 HAM2 NAM single 1.010 0.020
KR2 HAK1 CAK single 1.092 0.020
KR2 HAK2 CAK single 1.092 0.020
KR2 CAK CAG single 1.511 0.020
KR2 CAG CAH single 1.390 0.020
KR2 CAG CAF double 1.487 0.020
KR2 HAH CAH single 1.083 0.020
KR2 CAH CAC double 1.390 0.020
KR2 FAB CAC single 1.345 0.020
KR2 CAC CAD single 1.487 0.020
KR2 FAI CAD single 1.345 0.020
KR2 CAD CAE double 1.390 0.020
KR2 HAE CAE single 1.083 0.020
KR2 CAE CAF single 1.390 0.020
KR2 CAF FAJ single 1.345 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
KR2 FAJ CAF CAE 120.000 3.000
KR2 FAJ CAF CAG 120.000 3.000
KR2 CAE CAF CAG 120.000 3.000
KR2 CAF CAE HAE 120.000 3.000
KR2 CAF CAE CAD 120.000 3.000
KR2 HAE CAE CAD 120.000 3.000
KR2 CAE CAD FAI 120.000 3.000
KR2 CAE CAD CAC 120.000 3.000
KR2 FAI CAD CAC 120.000 3.000
KR2 CAD CAC FAB 120.000 3.000
KR2 CAD CAC CAH 120.000 3.000
KR2 FAB CAC CAH 120.000 3.000
KR2 CAC CAH HAH 120.000 3.000
KR2 CAC CAH CAG 120.000 3.000
KR2 HAH CAH CAG 120.000 3.000
KR2 CAF CAG CAK 120.000 3.000
KR2 CAF CAG CAH 120.000 3.000
KR2 CAK CAG CAH 120.000 3.000
KR2 CAG CAK HAK1 109.470 3.000
KR2 CAG CAK HAK2 109.470 3.000
KR2 CAG CAK CAL 109.470 3.000
KR2 HAK1 CAK HAK2 107.900 3.000
KR2 HAK1 CAK CAL 109.470 3.000
KR2 HAK2 CAK CAL 109.470 3.000
KR2 CAK CAL HAL 108.340 3.000
KR2 CAK CAL NAM 109.470 3.000
KR2 CAK CAL CAN 109.470 3.000
KR2 HAL CAL NAM 109.470 3.000
KR2 HAL CAL CAN 108.340 3.000
KR2 NAM CAL CAN 109.470 3.000
KR2 CAL NAM HAM2 120.000 3.000
KR2 CAL NAM HAM1 120.000 3.000
KR2 HAM2 NAM HAM1 120.000 3.000
KR2 CAL CAN HAN1 109.470 3.000
KR2 CAL CAN HAN2 109.470 3.000
KR2 CAL CAN CAO 109.470 3.000
KR2 HAN1 CAN HAN2 107.900 3.000
KR2 HAN1 CAN CAO 109.470 3.000
KR2 HAN2 CAN CAO 109.470 3.000
KR2 CAN CAO OAP 120.500 3.000
KR2 CAN CAO NAQ 116.500 3.000
KR2 OAP CAO NAQ 123.000 3.000
KR2 CAO NAQ CAS 127.000 3.000
KR2 CAO NAQ NAR 120.000 3.000
KR2 CAS NAQ NAR 120.000 3.000
KR2 NAQ CAS HAS1 109.470 3.000
KR2 NAQ CAS HAS2 109.470 3.000
KR2 NAQ CAS CAT 105.000 3.000
KR2 HAS1 CAS HAS2 107.900 3.000
KR2 HAS1 CAS CAT 109.470 3.000
KR2 HAS2 CAS CAT 109.470 3.000
KR2 CAS CAT HAT1 109.470 3.000
KR2 CAS CAT HAT2 109.470 3.000
KR2 CAS CAT CNN 111.000 3.000
KR2 HAT1 CAT HAT2 107.900 3.000
KR2 HAT1 CAT CNN 109.470 3.000
KR2 HAT2 CAT CNN 109.470 3.000
KR2 CAT CNN HNN1 109.470 3.000
KR2 CAT CNN HNN2 109.470 3.000
KR2 CAT CNN CDD 111.000 3.000
KR2 HNN1 CNN HNN2 107.900 3.000
KR2 HNN1 CNN CDD 109.470 3.000
KR2 HNN2 CNN CDD 109.470 3.000
KR2 CNN CDD HDD1 109.470 3.000
KR2 CNN CDD HDD2 109.470 3.000
KR2 CNN CDD CAV 111.000 3.000
KR2 HDD1 CDD HDD2 107.900 3.000
KR2 HDD1 CDD CAV 109.470 3.000
KR2 HDD2 CDD CAV 109.470 3.000
KR2 CDD CAV HAV2 109.470 3.000
KR2 CDD CAV HAV1 109.470 3.000
KR2 CDD CAV NAR 105.000 3.000
KR2 HAV2 CAV HAV1 107.900 3.000
KR2 HAV2 CAV NAR 109.470 3.000
KR2 HAV1 CAV NAR 109.470 3.000
KR2 NAQ NAR CAW 120.000 3.000
KR2 NAQ NAR CAV 120.000 3.000
KR2 CAW NAR CAV 127.000 3.000
KR2 NAR CAW OAA 123.000 3.000
KR2 NAR CAW CAX 120.000 3.000
KR2 OAA CAW CAX 120.500 3.000
KR2 CAW CAX CAY 120.000 3.000
KR2 CAW CAX CAZ 120.000 3.000
KR2 CAY CAX CAZ 120.000 3.000
KR2 CAX CAY HAY 120.000 3.000
KR2 CAX CAY CBC 120.000 3.000
KR2 HAY CAY CBC 120.000 3.000
KR2 CAX CAZ HAZ 120.000 3.000
KR2 CAX CAZ CBA 120.000 3.000
KR2 HAZ CAZ CBA 120.000 3.000
KR2 CAZ CBA HBA 120.000 3.000
KR2 CAZ CBA CBB 120.000 3.000
KR2 HBA CBA CBB 120.000 3.000
KR2 CBA CBB HBB 120.000 3.000
KR2 CBA CBB CBC 120.000 3.000
KR2 HBB CBB CBC 120.000 3.000
KR2 CBB CBC HBC 120.000 3.000
KR2 CBB CBC CAY 120.000 3.000
KR2 HBC CBC CAY 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
KR2 CONST_1 FAJ CAF CAE CAD 180.000 0.000 0
KR2 CONST_2 CAF CAE CAD CAC 0.000 0.000 0
KR2 CONST_3 CAE CAD CAC CAH 0.000 0.000 0
KR2 CONST_4 CAD CAC CAH CAG 0.000 0.000 0
KR2 CONST_5 FAJ CAF CAG CAK 0.000 0.000 0
KR2 CONST_6 CAF CAG CAH CAC 0.000 0.000 0
KR2 var_1 CAF CAG CAK CAL 119.998 20.000 2
KR2 var_2 CAG CAK CAL CAN -63.680 20.000 3
KR2 var_3 CAK CAL NAM HAM1 -169.080 20.000 1
KR2 var_4 CAK CAL CAN CAO -56.368 20.000 3
KR2 var_5 CAL CAN CAO NAQ -179.390 20.000 3
KR2 CONST_7 CAN CAO NAQ NAR 0.000 0.000 0
KR2 var_6 CAO NAQ CAS CAT 158.492 20.000 1
KR2 var_7 NAQ CAS CAT CNN -54.084 20.000 3
KR2 var_8 CAS CAT CNN CDD 82.299 20.000 3
KR2 var_9 CAT CNN CDD CAV -63.869 20.000 3
KR2 var_10 CNN CDD CAV NAR 59.425 20.000 3
KR2 var_11 CAO NAQ NAR CAW 95.760 20.000 1
KR2 var_12 NAQ NAR CAV CDD -88.414 20.000 1
KR2 CONST_8 NAQ NAR CAW CAX 0.000 0.000 0
KR2 var_13 NAR CAW CAX CAZ 89.988 20.000 1
KR2 CONST_9 CAW CAX CAY CBC 180.000 0.000 0
KR2 CONST_10 CAX CAY CBC CBB 0.000 0.000 0
KR2 CONST_11 CAW CAX CAZ CBA 180.000 0.000 0
KR2 CONST_12 CAX CAZ CBA CBB 0.000 0.000 0
KR2 CONST_13 CAZ CBA CBB CBC 0.000 0.000 0
KR2 CONST_14 CBA CBB CBC CAY 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
KR2 chir_01 CAL CAN NAM CAK 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
KR2 plan-1 CAY 0.020
KR2 plan-1 CBC 0.020
KR2 plan-1 CAX 0.020
KR2 plan-1 HAY 0.020
KR2 plan-1 CBB 0.020
KR2 plan-1 CBA 0.020
KR2 plan-1 CAZ 0.020
KR2 plan-1 HBC 0.020
KR2 plan-1 HBB 0.020
KR2 plan-1 HBA 0.020
KR2 plan-1 HAZ 0.020
KR2 plan-1 CAW 0.020
KR2 plan-2 CAW 0.020
KR2 plan-2 CAX 0.020
KR2 plan-2 OAA 0.020
KR2 plan-2 NAR 0.020
KR2 plan-3 NAR 0.020
KR2 plan-3 CAW 0.020
KR2 plan-3 CAV 0.020
KR2 plan-3 NAQ 0.020
KR2 plan-4 NAQ 0.020
KR2 plan-4 NAR 0.020
KR2 plan-4 CAS 0.020
KR2 plan-4 CAO 0.020
KR2 plan-5 CAO 0.020
KR2 plan-5 NAQ 0.020
KR2 plan-5 OAP 0.020
KR2 plan-5 CAN 0.020
KR2 plan-6 NAM 0.020
KR2 plan-6 CAL 0.020
KR2 plan-6 HAM1 0.020
KR2 plan-6 HAM2 0.020
KR2 plan-7 CAG 0.020
KR2 plan-7 CAK 0.020
KR2 plan-7 CAH 0.020
KR2 plan-7 CAF 0.020
KR2 plan-7 CAC 0.020
KR2 plan-7 CAD 0.020
KR2 plan-7 CAE 0.020
KR2 plan-7 HAH 0.020
KR2 plan-7 FAB 0.020
KR2 plan-7 FAI 0.020
KR2 plan-7 HAE 0.020
KR2 plan-7 FAJ 0.020
# ------------------------------------------------------
|
