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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
DKI DKI '5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]' non-polymer 41 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DKI
#
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
DKI OAD O OS 0.000 0.000 0.000 0.000
DKI SBB S ST 0.000 -0.862 0.687 0.898
DKI OAC O OS 0.000 -1.017 2.097 0.973
DKI NAB N NH2 0.000 -0.410 0.201 2.415
DKI HAB2 H H 0.000 -1.106 0.052 3.145
DKI HAB1 H H 0.000 0.570 0.044 2.643
DKI CAY C CR6 0.000 -2.475 0.044 0.599
DKI CAN C CR16 0.000 -3.589 0.787 0.943
DKI HAN H H 0.000 -3.469 1.763 1.396
DKI CAL C CR16 0.000 -4.855 0.287 0.708
DKI HAL H H 0.000 -5.727 0.871 0.978
DKI CAM C CR16 0.000 -2.625 -1.203 0.019
DKI HAM H H 0.000 -1.751 -1.781 -0.255
DKI CAK C CR16 0.000 -3.888 -1.712 -0.212
DKI HAK H H 0.000 -4.004 -2.693 -0.657
DKI CAW C CR6 0.000 -5.009 -0.966 0.127
DKI NAR N NH1 0.000 -6.288 -1.475 -0.111
DKI HAR H H 0.000 -6.411 -2.458 -0.310
DKI CAX C CR5 0.000 -7.394 -0.627 -0.073
DKI NAP N NRD5 0.000 -8.646 -1.013 -0.073
DKI NAO N NRD5 0.000 -7.344 0.711 -0.031
DKI CAT C CR5 0.000 -8.566 1.199 -0.004
DKI NAA N NH2 0.000 -8.906 2.535 0.042
DKI HAA2 H H 0.000 -9.847 2.834 -0.191
DKI HAA1 H H 0.000 -8.219 3.232 0.309
DKI NBA N NR5 0.000 -9.434 0.148 -0.023
DKI CAS C C 0.000 -10.780 0.212 -0.005
DKI SAE S S1 0.000 -11.564 1.587 0.648
DKI NAQ N NH1 0.000 -11.510 -0.805 -0.503
DKI HAQ H H 0.000 -11.053 -1.654 -0.805
DKI CAZ C CR6 0.000 -12.903 -0.687 -0.600
DKI CAU C CR6 0.000 -13.716 -1.196 0.406
DKI FAF F F 0.000 -13.166 -1.798 1.483
DKI CAV C CR6 0.000 -13.474 -0.068 -1.705
DKI FAG F F 0.000 -12.688 0.421 -2.687
DKI CAJ C CR16 0.000 -14.850 0.047 -1.796
DKI HAJ H H 0.000 -15.297 0.530 -2.656
DKI CAH C CR16 0.000 -15.656 -0.454 -0.790
DKI HAH H H 0.000 -16.733 -0.363 -0.865
DKI CAI C CR16 0.000 -15.091 -1.071 0.310
DKI HAI H H 0.000 -15.726 -1.457 1.098
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
DKI OAD n/a SBB START
DKI SBB OAD CAY .
DKI OAC SBB . .
DKI NAB SBB HAB1 .
DKI HAB2 NAB . .
DKI HAB1 NAB . .
DKI CAY SBB CAM .
DKI CAN CAY CAL .
DKI HAN CAN . .
DKI CAL CAN HAL .
DKI HAL CAL . .
DKI CAM CAY CAK .
DKI HAM CAM . .
DKI CAK CAM CAW .
DKI HAK CAK . .
DKI CAW CAK NAR .
DKI NAR CAW CAX .
DKI HAR NAR . .
DKI CAX NAR NAO .
DKI NAP CAX . .
DKI NAO CAX CAT .
DKI CAT NAO NBA .
DKI NAA CAT HAA1 .
DKI HAA2 NAA . .
DKI HAA1 NAA . .
DKI NBA CAT CAS .
DKI CAS NBA NAQ .
DKI SAE CAS . .
DKI NAQ CAS CAZ .
DKI HAQ NAQ . .
DKI CAZ NAQ CAV .
DKI CAU CAZ FAF .
DKI FAF CAU . .
DKI CAV CAZ CAJ .
DKI FAG CAV . .
DKI CAJ CAV CAH .
DKI HAJ CAJ . .
DKI CAH CAJ CAI .
DKI HAH CAH . .
DKI CAI CAH HAI .
DKI HAI CAI . END
DKI CAU CAI . ADD
DKI NBA NAP . ADD
DKI CAW CAL . 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
DKI FAF CAU single 1.345 0.020
DKI CAU CAI double 1.390 0.020
DKI CAU CAZ single 1.487 0.020
DKI CAI CAH single 1.390 0.020
DKI HAI CAI single 1.083 0.020
DKI CAH CAJ double 1.390 0.020
DKI HAH CAH single 1.083 0.020
DKI CAJ CAV single 1.390 0.020
DKI HAJ CAJ single 1.083 0.020
DKI FAG CAV single 1.345 0.020
DKI CAV CAZ double 1.487 0.020
DKI CAZ NAQ single 1.350 0.020
DKI NAQ CAS single 1.330 0.020
DKI HAQ NAQ single 1.010 0.020
DKI SAE CAS double 1.565 0.020
DKI CAS NBA single 1.365 0.020
DKI NBA NAP single 1.402 0.020
DKI NBA CAT single 1.337 0.020
DKI NAP CAX double 1.350 0.020
DKI NAA CAT single 1.355 0.020
DKI CAT NAO double 1.350 0.020
DKI HAA1 NAA single 1.010 0.020
DKI HAA2 NAA single 1.010 0.020
DKI NAO CAX single 1.350 0.020
DKI CAX NAR single 1.350 0.020
DKI NAR CAW single 1.350 0.020
DKI HAR NAR single 1.010 0.020
DKI CAW CAL double 1.390 0.020
DKI CAW CAK single 1.390 0.020
DKI CAL CAN single 1.390 0.020
DKI HAL CAL single 1.083 0.020
DKI CAN CAY double 1.390 0.020
DKI HAN CAN single 1.083 0.020
DKI CAK CAM double 1.390 0.020
DKI HAK CAK single 1.083 0.020
DKI CAM CAY single 1.390 0.020
DKI HAM CAM single 1.083 0.020
DKI CAY SBB single 1.595 0.020
DKI OAC SBB double 1.436 0.020
DKI SBB OAD double 1.436 0.020
DKI NAB SBB single 1.600 0.020
DKI HAB1 NAB single 1.010 0.020
DKI HAB2 NAB single 1.010 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
DKI OAD SBB OAC 109.500 3.000
DKI OAD SBB NAB 109.500 3.000
DKI OAD SBB CAY 109.500 3.000
DKI OAC SBB NAB 109.500 3.000
DKI OAC SBB CAY 109.500 3.000
DKI NAB SBB CAY 109.500 3.000
DKI SBB NAB HAB2 120.000 3.000
DKI SBB NAB HAB1 120.000 3.000
DKI HAB2 NAB HAB1 120.000 3.000
DKI SBB CAY CAN 120.000 3.000
DKI SBB CAY CAM 120.000 3.000
DKI CAN CAY CAM 120.000 3.000
DKI CAY CAN HAN 120.000 3.000
DKI CAY CAN CAL 120.000 3.000
DKI HAN CAN CAL 120.000 3.000
DKI CAN CAL HAL 120.000 3.000
DKI CAN CAL CAW 120.000 3.000
DKI HAL CAL CAW 120.000 3.000
DKI CAY CAM HAM 120.000 3.000
DKI CAY CAM CAK 120.000 3.000
DKI HAM CAM CAK 120.000 3.000
DKI CAM CAK HAK 120.000 3.000
DKI CAM CAK CAW 120.000 3.000
DKI HAK CAK CAW 120.000 3.000
DKI CAK CAW NAR 120.000 3.000
DKI CAK CAW CAL 120.000 3.000
DKI NAR CAW CAL 120.000 3.000
DKI CAW NAR HAR 120.000 3.000
DKI CAW NAR CAX 120.000 3.000
DKI HAR NAR CAX 120.000 3.000
DKI NAR CAX NAP 108.000 3.000
DKI NAR CAX NAO 108.000 3.000
DKI NAP CAX NAO 108.000 3.000
DKI CAX NAP NBA 108.000 3.000
DKI CAX NAO CAT 108.000 3.000
DKI NAO CAT NAA 108.000 3.000
DKI NAO CAT NBA 108.000 3.000
DKI NAA CAT NBA 108.000 3.000
DKI CAT NAA HAA2 120.000 3.000
DKI CAT NAA HAA1 120.000 3.000
DKI HAA2 NAA HAA1 120.000 3.000
DKI CAT NBA CAS 108.000 3.000
DKI CAT NBA NAP 108.000 3.000
DKI CAS NBA NAP 108.000 3.000
DKI NBA CAS SAE 120.000 3.000
DKI NBA CAS NAQ 120.000 3.000
DKI SAE CAS NAQ 120.000 3.000
DKI CAS NAQ HAQ 120.000 3.000
DKI CAS NAQ CAZ 120.000 3.000
DKI HAQ NAQ CAZ 120.000 3.000
DKI NAQ CAZ CAU 120.000 3.000
DKI NAQ CAZ CAV 120.000 3.000
DKI CAU CAZ CAV 120.000 3.000
DKI CAZ CAU FAF 120.000 3.000
DKI CAZ CAU CAI 120.000 3.000
DKI FAF CAU CAI 120.000 3.000
DKI CAZ CAV FAG 120.000 3.000
DKI CAZ CAV CAJ 120.000 3.000
DKI FAG CAV CAJ 120.000 3.000
DKI CAV CAJ HAJ 120.000 3.000
DKI CAV CAJ CAH 120.000 3.000
DKI HAJ CAJ CAH 120.000 3.000
DKI CAJ CAH HAH 120.000 3.000
DKI CAJ CAH CAI 120.000 3.000
DKI HAH CAH CAI 120.000 3.000
DKI CAH CAI HAI 120.000 3.000
DKI CAH CAI CAU 120.000 3.000
DKI HAI CAI 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
DKI var_1 OAD SBB NAB HAB1 37.424 20.000 1
DKI var_2 OAD SBB CAY CAM 22.522 20.000 1
DKI CONST_1 SBB CAY CAN CAL 180.000 0.000 0
DKI CONST_2 CAY CAN CAL CAW 0.000 0.000 0
DKI CONST_3 SBB CAY CAM CAK 180.000 0.000 0
DKI CONST_4 CAY CAM CAK CAW 0.000 0.000 0
DKI CONST_5 CAM CAK CAW NAR 180.000 0.000 0
DKI CONST_6 CAK CAW CAL CAN 0.000 0.000 0
DKI var_3 CAK CAW NAR CAX -164.803 20.000 1
DKI var_4 CAW NAR CAX NAO 11.146 20.000 1
DKI CONST_7 NAR CAX NAP NBA 180.000 0.000 0
DKI CONST_8 NAR CAX NAO CAT 180.000 0.000 0
DKI CONST_9 CAX NAO CAT NBA 0.000 0.000 0
DKI CONST_10 NAO CAT NAA HAA1 -16.729 0.000 0
DKI CONST_11 NAO CAT NBA CAS 180.000 0.000 0
DKI CONST_12 CAT NBA NAP CAX 0.000 0.000 0
DKI var_5 CAT NBA CAS NAQ 155.873 20.000 1
DKI CONST_13 NBA CAS NAQ CAZ 180.000 0.000 0
DKI var_6 CAS NAQ CAZ CAV 84.521 20.000 1
DKI CONST_14 NAQ CAZ CAU FAF 0.000 0.000 0
DKI CONST_15 CAZ CAU CAI CAH 0.000 0.000 0
DKI CONST_16 NAQ CAZ CAV CAJ 180.000 0.000 0
DKI CONST_17 CAZ CAV CAJ CAH 0.000 0.000 0
DKI CONST_18 CAV CAJ CAH CAI 0.000 0.000 0
DKI CONST_19 CAJ CAH CAI 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
DKI chir_01 SBB CAY OAC OAD 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
DKI plan-1 CAU 0.020
DKI plan-1 FAF 0.020
DKI plan-1 CAI 0.020
DKI plan-1 CAZ 0.020
DKI plan-1 CAH 0.020
DKI plan-1 CAJ 0.020
DKI plan-1 CAV 0.020
DKI plan-1 HAI 0.020
DKI plan-1 HAH 0.020
DKI plan-1 HAJ 0.020
DKI plan-1 FAG 0.020
DKI plan-1 NAQ 0.020
DKI plan-1 HAQ 0.020
DKI plan-2 NAQ 0.020
DKI plan-2 CAZ 0.020
DKI plan-2 CAS 0.020
DKI plan-2 HAQ 0.020
DKI plan-3 CAS 0.020
DKI plan-3 NAQ 0.020
DKI plan-3 SAE 0.020
DKI plan-3 NBA 0.020
DKI plan-3 HAQ 0.020
DKI plan-4 NBA 0.020
DKI plan-4 CAS 0.020
DKI plan-4 NAP 0.020
DKI plan-4 CAT 0.020
DKI plan-4 NAO 0.020
DKI plan-4 CAX 0.020
DKI plan-4 NAA 0.020
DKI plan-4 NAR 0.020
DKI plan-4 HAA2 0.020
DKI plan-4 HAA1 0.020
DKI plan-4 HAR 0.020
DKI plan-5 NAA 0.020
DKI plan-5 CAT 0.020
DKI plan-5 HAA1 0.020
DKI plan-5 HAA2 0.020
DKI plan-6 NAR 0.020
DKI plan-6 CAX 0.020
DKI plan-6 CAW 0.020
DKI plan-6 HAR 0.020
DKI plan-7 CAW 0.020
DKI plan-7 NAR 0.020
DKI plan-7 CAL 0.020
DKI plan-7 CAK 0.020
DKI plan-7 CAN 0.020
DKI plan-7 CAM 0.020
DKI plan-7 CAY 0.020
DKI plan-7 HAL 0.020
DKI plan-7 HAN 0.020
DKI plan-7 HAK 0.020
DKI plan-7 HAM 0.020
DKI plan-7 SBB 0.020
DKI plan-7 HAR 0.020
DKI plan-8 NAB 0.020
DKI plan-8 SBB 0.020
DKI plan-8 HAB1 0.020
DKI plan-8 HAB2 0.020
# ------------------------------------------------------
|
