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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
3DP 3DP '3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANES' non-polymer 47 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3DP
#
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
3DP OAD O OS -1.000 0.000 0.000 0.000
3DP SAR S ST 0.000 -0.474 0.754 -1.151
3DP OAF O OS 0.000 -0.589 -0.131 -2.300
3DP OAE O OS 0.000 0.461 1.826 -1.452
3DP CAP C CH2 0.000 -2.100 1.462 -0.774
3DP HAP1 H H 0.000 -2.458 2.030 -1.636
3DP HAP2 H H 0.000 -2.016 2.127 0.088
3DP CAM C CH2 0.000 -3.087 0.337 -0.458
3DP HAM1 H H 0.000 -2.728 -0.230 0.404
3DP HAM2 H H 0.000 -3.169 -0.328 -1.320
3DP CAO C CH2 0.000 -4.459 0.936 -0.141
3DP HAO1 H H 0.000 -4.816 1.503 -1.003
3DP HAO2 H H 0.000 -4.375 1.600 0.722
3DP NAQ N NT 1.000 -5.406 -0.146 0.163
3DP CAC C CH3 0.000 -5.518 -1.040 -0.998
3DP HAC3 H H 0.000 -4.569 -1.454 -1.217
3DP HAC2 H H 0.000 -6.202 -1.819 -0.779
3DP HAC1 H H 0.000 -5.865 -0.490 -1.834
3DP CAB C CH3 0.000 -4.924 -0.908 1.323
3DP HAB3 H H 0.000 -3.974 -1.321 1.104
3DP HAB2 H H 0.000 -4.844 -0.263 2.160
3DP HAB1 H H 0.000 -5.607 -1.687 1.542
3DP CAN C CH2 0.000 -6.723 0.429 0.468
3DP HAN1 H H 0.000 -7.081 0.996 -0.394
3DP HAN2 H H 0.000 -6.639 1.094 1.330
3DP CAL C CH2 0.000 -7.710 -0.697 0.784
3DP HAL1 H H 0.000 -7.351 -1.263 1.646
3DP HAL2 H H 0.000 -7.792 -1.361 -0.078
3DP CAK C CH2 0.000 -9.082 -0.099 1.101
3DP HAK1 H H 0.000 -9.439 0.468 0.239
3DP HAK2 H H 0.000 -8.998 0.566 1.963
3DP CAJ C CH2 0.000 -10.069 -1.225 1.418
3DP HAJ1 H H 0.000 -9.709 -1.791 2.279
3DP HAJ2 H H 0.000 -10.150 -1.889 0.555
3DP CAI C CH2 0.000 -11.440 -0.627 1.735
3DP HAI1 H H 0.000 -11.797 -0.060 0.872
3DP HAI2 H H 0.000 -11.356 0.038 2.597
3DP CAH C CH2 0.000 -12.427 -1.752 2.051
3DP HAH1 H H 0.000 -12.068 -2.319 2.913
3DP HAH2 H H 0.000 -12.509 -2.417 1.189
3DP CAG C CH2 0.000 -13.799 -1.154 2.368
3DP HAG1 H H 0.000 -14.157 -0.587 1.506
3DP HAG2 H H 0.000 -13.716 -0.489 3.231
3DP CAA C CH3 0.000 -14.785 -2.280 2.685
3DP HAA3 H H 0.000 -14.868 -2.927 1.849
3DP HAA2 H H 0.000 -14.440 -2.832 3.521
3DP HAA1 H H 0.000 -15.737 -1.869 2.906
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
3DP OAD n/a SAR START
3DP SAR OAD CAP .
3DP OAF SAR . .
3DP OAE SAR . .
3DP CAP SAR CAM .
3DP HAP1 CAP . .
3DP HAP2 CAP . .
3DP CAM CAP CAO .
3DP HAM1 CAM . .
3DP HAM2 CAM . .
3DP CAO CAM NAQ .
3DP HAO1 CAO . .
3DP HAO2 CAO . .
3DP NAQ CAO CAN .
3DP CAC NAQ HAC1 .
3DP HAC3 CAC . .
3DP HAC2 CAC . .
3DP HAC1 CAC . .
3DP CAB NAQ HAB1 .
3DP HAB3 CAB . .
3DP HAB2 CAB . .
3DP HAB1 CAB . .
3DP CAN NAQ CAL .
3DP HAN1 CAN . .
3DP HAN2 CAN . .
3DP CAL CAN CAK .
3DP HAL1 CAL . .
3DP HAL2 CAL . .
3DP CAK CAL CAJ .
3DP HAK1 CAK . .
3DP HAK2 CAK . .
3DP CAJ CAK CAI .
3DP HAJ1 CAJ . .
3DP HAJ2 CAJ . .
3DP CAI CAJ CAH .
3DP HAI1 CAI . .
3DP HAI2 CAI . .
3DP CAH CAI CAG .
3DP HAH1 CAH . .
3DP HAH2 CAH . .
3DP CAG CAH CAA .
3DP HAG1 CAG . .
3DP HAG2 CAG . .
3DP CAA CAG HAA1 .
3DP HAA3 CAA . .
3DP HAA2 CAA . .
3DP HAA1 CAA . END
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
3DP CAA CAG single 1.513 0.020
3DP HAA1 CAA single 1.059 0.020
3DP HAA2 CAA single 1.059 0.020
3DP HAA3 CAA single 1.059 0.020
3DP CAG CAH single 1.524 0.020
3DP HAG1 CAG single 1.092 0.020
3DP HAG2 CAG single 1.092 0.020
3DP CAH CAI single 1.524 0.020
3DP HAH1 CAH single 1.092 0.020
3DP HAH2 CAH single 1.092 0.020
3DP CAI CAJ single 1.524 0.020
3DP HAI1 CAI single 1.092 0.020
3DP HAI2 CAI single 1.092 0.020
3DP CAJ CAK single 1.524 0.020
3DP HAJ1 CAJ single 1.092 0.020
3DP HAJ2 CAJ single 1.092 0.020
3DP CAK CAL single 1.524 0.020
3DP HAK1 CAK single 1.092 0.020
3DP HAK2 CAK single 1.092 0.020
3DP CAL CAN single 1.524 0.020
3DP HAL1 CAL single 1.092 0.020
3DP HAL2 CAL single 1.092 0.020
3DP CAN NAQ single 1.469 0.020
3DP HAN1 CAN single 1.092 0.020
3DP HAN2 CAN single 1.092 0.020
3DP CAB NAQ single 1.469 0.020
3DP CAC NAQ single 1.469 0.020
3DP NAQ CAO single 1.469 0.020
3DP HAB1 CAB single 1.059 0.020
3DP HAB2 CAB single 1.059 0.020
3DP HAB3 CAB single 1.059 0.020
3DP HAC1 CAC single 1.059 0.020
3DP HAC2 CAC single 1.059 0.020
3DP HAC3 CAC single 1.059 0.020
3DP CAO CAM single 1.524 0.020
3DP HAO1 CAO single 1.092 0.020
3DP HAO2 CAO single 1.092 0.020
3DP CAM CAP single 1.524 0.020
3DP HAM1 CAM single 1.092 0.020
3DP HAM2 CAM single 1.092 0.020
3DP CAP SAR single 1.662 0.020
3DP HAP1 CAP single 1.092 0.020
3DP HAP2 CAP single 1.092 0.020
3DP OAF SAR deloc 1.480 0.020
3DP OAE SAR deloc 1.480 0.020
3DP SAR OAD deloc 1.480 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
3DP OAD SAR OAF 109.500 3.000
3DP OAD SAR OAE 109.500 3.000
3DP OAD SAR CAP 109.500 3.000
3DP OAF SAR OAE 109.500 3.000
3DP OAF SAR CAP 109.500 3.000
3DP OAE SAR CAP 109.500 3.000
3DP SAR CAP HAP1 109.500 3.000
3DP SAR CAP HAP2 109.500 3.000
3DP SAR CAP CAM 109.500 3.000
3DP HAP1 CAP HAP2 107.900 3.000
3DP HAP1 CAP CAM 109.470 3.000
3DP HAP2 CAP CAM 109.470 3.000
3DP CAP CAM HAM1 109.470 3.000
3DP CAP CAM HAM2 109.470 3.000
3DP CAP CAM CAO 111.000 3.000
3DP HAM1 CAM HAM2 107.900 3.000
3DP HAM1 CAM CAO 109.470 3.000
3DP HAM2 CAM CAO 109.470 3.000
3DP CAM CAO HAO1 109.470 3.000
3DP CAM CAO HAO2 109.470 3.000
3DP CAM CAO NAQ 109.470 3.000
3DP HAO1 CAO HAO2 107.900 3.000
3DP HAO1 CAO NAQ 109.470 3.000
3DP HAO2 CAO NAQ 109.470 3.000
3DP CAO NAQ CAC 109.470 3.000
3DP CAO NAQ CAB 109.470 3.000
3DP CAO NAQ CAN 109.470 3.000
3DP CAC NAQ CAB 109.470 3.000
3DP CAC NAQ CAN 109.470 3.000
3DP CAB NAQ CAN 109.470 3.000
3DP NAQ CAC HAC3 109.470 3.000
3DP NAQ CAC HAC2 109.470 3.000
3DP NAQ CAC HAC1 109.470 3.000
3DP HAC3 CAC HAC2 109.470 3.000
3DP HAC3 CAC HAC1 109.470 3.000
3DP HAC2 CAC HAC1 109.470 3.000
3DP NAQ CAB HAB3 109.470 3.000
3DP NAQ CAB HAB2 109.470 3.000
3DP NAQ CAB HAB1 109.470 3.000
3DP HAB3 CAB HAB2 109.470 3.000
3DP HAB3 CAB HAB1 109.470 3.000
3DP HAB2 CAB HAB1 109.470 3.000
3DP NAQ CAN HAN1 109.470 3.000
3DP NAQ CAN HAN2 109.470 3.000
3DP NAQ CAN CAL 109.470 3.000
3DP HAN1 CAN HAN2 107.900 3.000
3DP HAN1 CAN CAL 109.470 3.000
3DP HAN2 CAN CAL 109.470 3.000
3DP CAN CAL HAL1 109.470 3.000
3DP CAN CAL HAL2 109.470 3.000
3DP CAN CAL CAK 111.000 3.000
3DP HAL1 CAL HAL2 107.900 3.000
3DP HAL1 CAL CAK 109.470 3.000
3DP HAL2 CAL CAK 109.470 3.000
3DP CAL CAK HAK1 109.470 3.000
3DP CAL CAK HAK2 109.470 3.000
3DP CAL CAK CAJ 111.000 3.000
3DP HAK1 CAK HAK2 107.900 3.000
3DP HAK1 CAK CAJ 109.470 3.000
3DP HAK2 CAK CAJ 109.470 3.000
3DP CAK CAJ HAJ1 109.470 3.000
3DP CAK CAJ HAJ2 109.470 3.000
3DP CAK CAJ CAI 111.000 3.000
3DP HAJ1 CAJ HAJ2 107.900 3.000
3DP HAJ1 CAJ CAI 109.470 3.000
3DP HAJ2 CAJ CAI 109.470 3.000
3DP CAJ CAI HAI1 109.470 3.000
3DP CAJ CAI HAI2 109.470 3.000
3DP CAJ CAI CAH 111.000 3.000
3DP HAI1 CAI HAI2 107.900 3.000
3DP HAI1 CAI CAH 109.470 3.000
3DP HAI2 CAI CAH 109.470 3.000
3DP CAI CAH HAH1 109.470 3.000
3DP CAI CAH HAH2 109.470 3.000
3DP CAI CAH CAG 111.000 3.000
3DP HAH1 CAH HAH2 107.900 3.000
3DP HAH1 CAH CAG 109.470 3.000
3DP HAH2 CAH CAG 109.470 3.000
3DP CAH CAG HAG1 109.470 3.000
3DP CAH CAG HAG2 109.470 3.000
3DP CAH CAG CAA 111.000 3.000
3DP HAG1 CAG HAG2 107.900 3.000
3DP HAG1 CAG CAA 109.470 3.000
3DP HAG2 CAG CAA 109.470 3.000
3DP CAG CAA HAA3 109.470 3.000
3DP CAG CAA HAA2 109.470 3.000
3DP CAG CAA HAA1 109.470 3.000
3DP HAA3 CAA HAA2 109.470 3.000
3DP HAA3 CAA HAA1 109.470 3.000
3DP 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
3DP var_1 OAD SAR CAP CAM -60.004 20.000 1
3DP var_2 SAR CAP CAM CAO -179.978 20.000 3
3DP var_3 CAP CAM CAO NAQ 179.975 20.000 3
3DP var_4 CAM CAO NAQ CAN 179.973 20.000 1
3DP var_5 CAO NAQ CAC HAC1 -59.967 20.000 1
3DP var_6 CAO NAQ CAB HAB1 179.978 20.000 1
3DP var_7 CAO NAQ CAN CAL -179.975 20.000 1
3DP var_8 NAQ CAN CAL CAK -179.973 20.000 3
3DP var_9 CAN CAL CAK CAJ 180.000 20.000 3
3DP var_10 CAL CAK CAJ CAI 180.000 20.000 3
3DP var_11 CAK CAJ CAI CAH 180.000 20.000 3
3DP var_12 CAJ CAI CAH CAG 180.000 20.000 3
3DP var_13 CAI CAH CAG CAA 180.000 20.000 3
3DP var_14 CAH CAG CAA HAA1 179.977 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
3DP chir_01 NAQ CAN CAB CAC negativ
3DP chir_02 SAR CAP OAF OAE negativ
# ------------------------------------------------------
|
