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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
AD5 AD5 'N~6~-cyclohexyl-N~2~-(4-morpholin-4-' non-polymer 56 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD5
#
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
AD5 HAJ2 H H 0.000 -0.011 0.000 0.003
AD5 CAJ C CH2 0.000 -0.606 -0.345 0.851
AD5 HAJ1 H H 0.000 0.033 -0.431 1.732
AD5 OAU O O2 0.000 -1.194 -1.632 0.545
AD5 CAI C CH2 0.000 -1.843 -2.209 1.707
AD5 HAI1 H H 0.000 -1.128 -2.255 2.531
AD5 HAI2 H H 0.000 -2.182 -3.218 1.464
AD5 CAM C CH2 0.000 -3.044 -1.350 2.118
AD5 HAM2 H H 0.000 -3.353 -1.650 3.121
AD5 HAM1 H H 0.000 -3.858 -1.540 1.415
AD5 CAN C CH2 0.000 -1.728 0.655 1.128
AD5 HAN1 H H 0.000 -2.238 0.876 0.189
AD5 HAN2 H H 0.000 -1.287 1.571 1.526
AD5 NBC N N 0.000 -2.708 0.105 2.112
AD5 CAW C CR6 0.000 -3.279 0.949 2.994
AD5 CAD C CR16 0.000 -2.462 1.650 3.881
AD5 HAD H H 0.000 -1.389 1.500 3.863
AD5 CAB C CR16 0.000 -3.024 2.537 4.787
AD5 HAB H H 0.000 -2.381 3.076 5.472
AD5 CAC C CR16 0.000 -4.663 1.149 3.026
AD5 HAC H H 0.000 -5.303 0.615 2.334
AD5 CAA C CR16 0.000 -5.223 2.037 3.949
AD5 HAA H H 0.000 -6.296 2.175 3.982
AD5 CAV C CR6 0.000 -4.401 2.748 4.831
AD5 N2 N NH1 0.000 -4.849 3.622 5.762
AD5 H2 H H 0.000 -4.261 3.794 6.565
AD5 C2 C CR6 0.000 -6.025 4.281 5.695
AD5 N1 N NRD6 0.000 -7.060 3.851 4.953
AD5 N3 N NRD6 0.000 -6.172 5.407 6.427
AD5 C4 C CR56 0.000 -7.330 6.090 6.407
AD5 N9 N NR15 0.000 -7.719 7.201 7.018
AD5 H9 H H 0.000 -7.143 7.773 7.669
AD5 C8 C CR15 0.000 -8.973 7.459 6.656
AD5 H8 H H 0.000 -9.572 8.299 6.986
AD5 N7 N NRD5 0.000 -9.363 6.504 5.817
AD5 C5 C CR56 0.000 -8.349 5.659 5.662
AD5 C6 C CR6 0.000 -8.206 4.548 4.943
AD5 N6 N NH1 0.000 -9.264 4.164 4.216
AD5 H6 H H 0.000 -9.710 4.835 3.607
AD5 CBB C CH1 0.000 -9.794 2.793 4.279
AD5 HBB H H 0.000 -9.016 2.135 4.692
AD5 CAK C CH2 0.000 -10.145 2.310 2.859
AD5 HAK2 H H 0.000 -10.165 1.219 2.854
AD5 HAK1 H H 0.000 -9.376 2.662 2.168
AD5 CAL C CH2 0.000 -11.022 2.760 5.220
AD5 HAL1 H H 0.000 -11.423 3.771 5.307
AD5 HAL2 H H 0.000 -10.699 2.412 6.204
AD5 CAH C CH2 0.000 -12.105 1.823 4.675
AD5 HAH1 H H 0.000 -12.920 1.770 5.400
AD5 HAH2 H H 0.000 -11.674 0.829 4.541
AD5 CAF C CH2 0.000 -12.645 2.335 3.330
AD5 HAF1 H H 0.000 -13.351 3.144 3.529
AD5 HAF2 H H 0.000 -13.165 1.513 2.833
AD5 CAG C CH2 0.000 -11.514 2.851 2.423
AD5 HAG2 H H 0.000 -11.508 3.942 2.470
AD5 HAG1 H H 0.000 -11.723 2.534 1.399
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
AD5 HAJ2 n/a CAJ START
AD5 CAJ HAJ2 CAN .
AD5 HAJ1 CAJ . .
AD5 OAU CAJ CAI .
AD5 CAI OAU CAM .
AD5 HAI1 CAI . .
AD5 HAI2 CAI . .
AD5 CAM CAI HAM1 .
AD5 HAM2 CAM . .
AD5 HAM1 CAM . .
AD5 CAN CAJ NBC .
AD5 HAN1 CAN . .
AD5 HAN2 CAN . .
AD5 NBC CAN CAW .
AD5 CAW NBC CAC .
AD5 CAD CAW CAB .
AD5 HAD CAD . .
AD5 CAB CAD HAB .
AD5 HAB CAB . .
AD5 CAC CAW CAA .
AD5 HAC CAC . .
AD5 CAA CAC CAV .
AD5 HAA CAA . .
AD5 CAV CAA N2 .
AD5 N2 CAV C2 .
AD5 H2 N2 . .
AD5 C2 N2 N3 .
AD5 N1 C2 . .
AD5 N3 C2 C4 .
AD5 C4 N3 C5 .
AD5 N9 C4 C8 .
AD5 H9 N9 . .
AD5 C8 N9 N7 .
AD5 H8 C8 . .
AD5 N7 C8 . .
AD5 C5 C4 C6 .
AD5 C6 C5 N6 .
AD5 N6 C6 CBB .
AD5 H6 N6 . .
AD5 CBB N6 CAL .
AD5 HBB CBB . .
AD5 CAK CBB HAK1 .
AD5 HAK2 CAK . .
AD5 HAK1 CAK . .
AD5 CAL CBB CAH .
AD5 HAL1 CAL . .
AD5 HAL2 CAL . .
AD5 CAH CAL CAF .
AD5 HAH1 CAH . .
AD5 HAH2 CAH . .
AD5 CAF CAH CAG .
AD5 HAF1 CAF . .
AD5 HAF2 CAF . .
AD5 CAG CAF HAG1 .
AD5 HAG2 CAG . .
AD5 HAG1 CAG . END
AD5 CAK CAG . ADD
AD5 C6 N1 . ADD
AD5 C5 N7 . ADD
AD5 CAV CAB . ADD
AD5 NBC 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
AD5 CAK CAG single 1.524 0.020
AD5 CAK CBB single 1.524 0.020
AD5 CAG CAF single 1.524 0.020
AD5 CAF CAH single 1.524 0.020
AD5 CAH CAL single 1.524 0.020
AD5 CAL CBB single 1.524 0.020
AD5 CBB N6 single 1.450 0.020
AD5 N6 C6 single 1.350 0.020
AD5 C6 N1 single 1.350 0.020
AD5 C6 C5 double 1.490 0.020
AD5 N1 C2 double 1.350 0.020
AD5 C5 N7 single 1.350 0.020
AD5 C5 C4 single 1.490 0.020
AD5 N7 C8 double 1.350 0.020
AD5 C8 N9 single 1.350 0.020
AD5 N9 C4 single 1.340 0.020
AD5 C4 N3 double 1.355 0.020
AD5 N3 C2 single 1.350 0.020
AD5 C2 N2 single 1.350 0.020
AD5 N2 CAV single 1.350 0.020
AD5 CAV CAB single 1.390 0.020
AD5 CAV CAA double 1.390 0.020
AD5 CAB CAD double 1.390 0.020
AD5 CAD CAW single 1.390 0.020
AD5 CAA CAC single 1.390 0.020
AD5 CAC CAW double 1.390 0.020
AD5 CAW NBC single 1.400 0.020
AD5 NBC CAM single 1.455 0.020
AD5 NBC CAN single 1.455 0.020
AD5 CAM CAI single 1.524 0.020
AD5 CAI OAU single 1.426 0.020
AD5 OAU CAJ single 1.426 0.020
AD5 CAN CAJ single 1.524 0.020
AD5 HAK1 CAK single 1.092 0.020
AD5 HAK2 CAK single 1.092 0.020
AD5 HAG1 CAG single 1.092 0.020
AD5 HAG2 CAG single 1.092 0.020
AD5 HBB CBB single 1.099 0.020
AD5 HAF1 CAF single 1.092 0.020
AD5 HAF2 CAF single 1.092 0.020
AD5 HAH1 CAH single 1.092 0.020
AD5 HAH2 CAH single 1.092 0.020
AD5 HAL1 CAL single 1.092 0.020
AD5 HAL2 CAL single 1.092 0.020
AD5 H6 N6 single 1.010 0.020
AD5 H8 C8 single 1.083 0.020
AD5 H9 N9 single 1.040 0.020
AD5 H2 N2 single 1.010 0.020
AD5 HAB CAB single 1.083 0.020
AD5 HAA CAA single 1.083 0.020
AD5 HAD CAD single 1.083 0.020
AD5 HAC CAC single 1.083 0.020
AD5 HAM1 CAM single 1.092 0.020
AD5 HAM2 CAM single 1.092 0.020
AD5 HAN1 CAN single 1.092 0.020
AD5 HAN2 CAN single 1.092 0.020
AD5 HAI1 CAI single 1.092 0.020
AD5 HAI2 CAI single 1.092 0.020
AD5 HAJ1 CAJ single 1.092 0.020
AD5 CAJ HAJ2 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
AD5 HAJ2 CAJ HAJ1 107.900 3.000
AD5 HAJ2 CAJ OAU 109.470 3.000
AD5 HAJ2 CAJ CAN 109.470 3.000
AD5 HAJ1 CAJ OAU 109.470 3.000
AD5 HAJ1 CAJ CAN 109.470 3.000
AD5 OAU CAJ CAN 109.470 3.000
AD5 CAJ OAU CAI 111.800 3.000
AD5 OAU CAI HAI1 109.470 3.000
AD5 OAU CAI HAI2 109.470 3.000
AD5 OAU CAI CAM 109.470 3.000
AD5 HAI1 CAI HAI2 107.900 3.000
AD5 HAI1 CAI CAM 109.470 3.000
AD5 HAI2 CAI CAM 109.470 3.000
AD5 CAI CAM HAM2 109.470 3.000
AD5 CAI CAM HAM1 109.470 3.000
AD5 CAI CAM NBC 105.000 3.000
AD5 HAM2 CAM HAM1 107.900 3.000
AD5 HAM2 CAM NBC 109.470 3.000
AD5 HAM1 CAM NBC 109.470 3.000
AD5 CAJ CAN HAN1 109.470 3.000
AD5 CAJ CAN HAN2 109.470 3.000
AD5 CAJ CAN NBC 105.000 3.000
AD5 HAN1 CAN HAN2 107.900 3.000
AD5 HAN1 CAN NBC 109.470 3.000
AD5 HAN2 CAN NBC 109.470 3.000
AD5 CAN NBC CAW 120.000 3.000
AD5 CAN NBC CAM 120.000 3.000
AD5 CAW NBC CAM 120.000 3.000
AD5 NBC CAW CAD 120.000 3.000
AD5 NBC CAW CAC 120.000 3.000
AD5 CAD CAW CAC 120.000 3.000
AD5 CAW CAD HAD 120.000 3.000
AD5 CAW CAD CAB 120.000 3.000
AD5 HAD CAD CAB 120.000 3.000
AD5 CAD CAB HAB 120.000 3.000
AD5 CAD CAB CAV 120.000 3.000
AD5 HAB CAB CAV 120.000 3.000
AD5 CAW CAC HAC 120.000 3.000
AD5 CAW CAC CAA 120.000 3.000
AD5 HAC CAC CAA 120.000 3.000
AD5 CAC CAA HAA 120.000 3.000
AD5 CAC CAA CAV 120.000 3.000
AD5 HAA CAA CAV 120.000 3.000
AD5 CAA CAV N2 120.000 3.000
AD5 CAA CAV CAB 120.000 3.000
AD5 N2 CAV CAB 120.000 3.000
AD5 CAV N2 H2 120.000 3.000
AD5 CAV N2 C2 120.000 3.000
AD5 H2 N2 C2 120.000 3.000
AD5 N2 C2 N1 120.000 3.000
AD5 N2 C2 N3 120.000 3.000
AD5 N1 C2 N3 120.000 3.000
AD5 C2 N1 C6 120.000 3.000
AD5 C2 N3 C4 120.000 3.000
AD5 N3 C4 N9 132.000 3.000
AD5 N3 C4 C5 120.000 3.000
AD5 N9 C4 C5 108.000 3.000
AD5 C4 N9 H9 126.000 3.000
AD5 C4 N9 C8 108.000 3.000
AD5 H9 N9 C8 126.000 3.000
AD5 N9 C8 H8 126.000 3.000
AD5 N9 C8 N7 108.000 3.000
AD5 H8 C8 N7 126.000 3.000
AD5 C8 N7 C5 108.000 3.000
AD5 C4 C5 C6 120.000 3.000
AD5 C4 C5 N7 108.000 3.000
AD5 C6 C5 N7 132.000 3.000
AD5 C5 C6 N6 120.000 3.000
AD5 C5 C6 N1 120.000 3.000
AD5 N6 C6 N1 120.000 3.000
AD5 C6 N6 H6 120.000 3.000
AD5 C6 N6 CBB 120.000 3.000
AD5 H6 N6 CBB 118.500 3.000
AD5 N6 CBB HBB 108.550 3.000
AD5 N6 CBB CAK 110.000 3.000
AD5 N6 CBB CAL 110.000 3.000
AD5 HBB CBB CAK 108.340 3.000
AD5 HBB CBB CAL 108.340 3.000
AD5 CAK CBB CAL 109.470 3.000
AD5 CBB CAK HAK2 109.470 3.000
AD5 CBB CAK HAK1 109.470 3.000
AD5 CBB CAK CAG 111.000 3.000
AD5 HAK2 CAK HAK1 107.900 3.000
AD5 HAK2 CAK CAG 109.470 3.000
AD5 HAK1 CAK CAG 109.470 3.000
AD5 CBB CAL HAL1 109.470 3.000
AD5 CBB CAL HAL2 109.470 3.000
AD5 CBB CAL CAH 111.000 3.000
AD5 HAL1 CAL HAL2 107.900 3.000
AD5 HAL1 CAL CAH 109.470 3.000
AD5 HAL2 CAL CAH 109.470 3.000
AD5 CAL CAH HAH1 109.470 3.000
AD5 CAL CAH HAH2 109.470 3.000
AD5 CAL CAH CAF 111.000 3.000
AD5 HAH1 CAH HAH2 107.900 3.000
AD5 HAH1 CAH CAF 109.470 3.000
AD5 HAH2 CAH CAF 109.470 3.000
AD5 CAH CAF HAF1 109.470 3.000
AD5 CAH CAF HAF2 109.470 3.000
AD5 CAH CAF CAG 111.000 3.000
AD5 HAF1 CAF HAF2 107.900 3.000
AD5 HAF1 CAF CAG 109.470 3.000
AD5 HAF2 CAF CAG 109.470 3.000
AD5 CAF CAG HAG2 109.470 3.000
AD5 CAF CAG HAG1 109.470 3.000
AD5 CAF CAG CAK 111.000 3.000
AD5 HAG2 CAG HAG1 107.900 3.000
AD5 HAG2 CAG CAK 109.470 3.000
AD5 HAG1 CAG CAK 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
AD5 var_1 HAJ2 CAJ OAU CAI 180.000 20.000 1
AD5 var_2 CAJ OAU CAI CAM 60.000 20.000 1
AD5 var_3 OAU CAI CAM NBC -60.000 20.000 3
AD5 var_4 HAJ2 CAJ CAN NBC 180.000 20.000 3
AD5 var_5 CAJ CAN NBC CAW 150.000 20.000 1
AD5 var_6 CAN NBC CAM CAI 30.000 20.000 1
AD5 var_7 CAN NBC CAW CAC 118.886 20.000 1
AD5 CONST_1 NBC CAW CAD CAB 180.000 0.000 0
AD5 CONST_2 CAW CAD CAB CAV 0.000 0.000 0
AD5 CONST_3 NBC CAW CAC CAA 180.000 0.000 0
AD5 CONST_4 CAW CAC CAA CAV 0.000 0.000 0
AD5 CONST_5 CAC CAA CAV N2 180.000 0.000 0
AD5 CONST_6 CAA CAV CAB CAD 0.000 0.000 0
AD5 var_8 CAA CAV N2 C2 -24.075 20.000 1
AD5 var_9 CAV N2 C2 N3 -159.285 20.000 1
AD5 CONST_7 N2 C2 N1 C6 180.000 0.000 0
AD5 CONST_8 N2 C2 N3 C4 180.000 0.000 0
AD5 CONST_9 C2 N3 C4 C5 0.000 0.000 0
AD5 CONST_10 N3 C4 N9 C8 180.000 0.000 0
AD5 CONST_11 C4 N9 C8 N7 0.000 0.000 0
AD5 CONST_12 N9 C8 N7 C5 0.000 0.000 0
AD5 CONST_13 N3 C4 C5 C6 0.000 0.000 0
AD5 CONST_14 C4 C5 N7 C8 0.000 0.000 0
AD5 CONST_15 C4 C5 C6 N6 180.000 0.000 0
AD5 CONST_16 C5 C6 N1 C2 0.000 0.000 0
AD5 var_10 C5 C6 N6 CBB -129.121 20.000 1
AD5 var_11 C6 N6 CBB CAL 99.132 20.000 3
AD5 var_12 N6 CBB CAK CAG -90.000 20.000 3
AD5 var_13 CBB CAK CAG CAF -60.000 20.000 3
AD5 var_14 N6 CBB CAL CAH 150.000 20.000 3
AD5 var_15 CBB CAL CAH CAF -60.000 20.000 3
AD5 var_16 CAL CAH CAF CAG 30.000 20.000 3
AD5 var_17 CAH CAF CAG CAK 30.000 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
AD5 chir_01 CBB CAK CAL N6 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
AD5 plan-1 N6 0.020
AD5 plan-1 CBB 0.020
AD5 plan-1 C6 0.020
AD5 plan-1 H6 0.020
AD5 plan-2 C6 0.020
AD5 plan-2 N6 0.020
AD5 plan-2 N1 0.020
AD5 plan-2 C5 0.020
AD5 plan-2 N3 0.020
AD5 plan-2 C2 0.020
AD5 plan-2 N7 0.020
AD5 plan-2 C4 0.020
AD5 plan-2 C8 0.020
AD5 plan-2 N9 0.020
AD5 plan-2 H8 0.020
AD5 plan-2 H9 0.020
AD5 plan-2 N2 0.020
AD5 plan-2 H6 0.020
AD5 plan-2 H2 0.020
AD5 plan-3 N2 0.020
AD5 plan-3 C2 0.020
AD5 plan-3 CAV 0.020
AD5 plan-3 H2 0.020
AD5 plan-4 CAV 0.020
AD5 plan-4 N2 0.020
AD5 plan-4 CAB 0.020
AD5 plan-4 CAA 0.020
AD5 plan-4 CAD 0.020
AD5 plan-4 CAC 0.020
AD5 plan-4 CAW 0.020
AD5 plan-4 HAB 0.020
AD5 plan-4 HAD 0.020
AD5 plan-4 HAA 0.020
AD5 plan-4 HAC 0.020
AD5 plan-4 NBC 0.020
AD5 plan-4 H2 0.020
AD5 plan-5 NBC 0.020
AD5 plan-5 CAW 0.020
AD5 plan-5 CAM 0.020
AD5 plan-5 CAN 0.020
# ------------------------------------------------------
|
