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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
DRE DRE 'N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE ' non-polymer 44 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRE
#
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
DRE NAO N NH2 0.000 0.000 0.000 0.000
DRE HAO1 H H 0.000 -0.049 -1.012 0.012
DRE HAO2 H H 0.000 0.906 0.453 -0.007
DRE CAN C CH2 0.000 -1.231 0.802 -0.007
DRE HAN1 H H 0.000 -1.255 1.423 -0.905
DRE HAN2 H H 0.000 -1.253 1.443 0.877
DRE CAM C CH2 0.000 -2.446 -0.128 0.005
DRE HAM1 H H 0.000 -2.420 -0.749 0.903
DRE HAM2 H H 0.000 -2.422 -0.768 -0.880
DRE CAL C CH2 0.000 -3.727 0.708 -0.002
DRE HAL1 H H 0.000 -3.752 1.328 -0.901
DRE HAL2 H H 0.000 -3.748 1.349 0.882
DRE CAK C CH2 0.000 -4.943 -0.222 0.011
DRE HAK1 H H 0.000 -4.916 -0.842 0.909
DRE HAK2 H H 0.000 -4.919 -0.863 -0.873
DRE CAJ C CH2 0.000 -6.224 0.613 0.004
DRE HAJ1 H H 0.000 -6.248 1.234 -0.894
DRE HAJ2 H H 0.000 -6.246 1.253 0.888
DRE CAI C CH2 0.000 -7.439 -0.317 0.016
DRE HAI1 H H 0.000 -7.412 -0.938 0.914
DRE HAI2 H H 0.000 -7.415 -0.958 -0.869
DRE NAH N NH1 0.000 -8.670 0.485 0.008
DRE HAH H H 0.000 -8.733 1.493 -0.003
DRE CAG C CH2 0.000 -9.792 -0.464 0.021
DRE HAG1 H H 0.000 -9.735 -1.082 0.919
DRE HAG2 H H 0.000 -9.738 -1.102 -0.863
DRE CAF C CH2 0.000 -11.113 0.309 0.015
DRE HAF1 H H 0.000 -11.168 0.928 -0.883
DRE HAF2 H H 0.000 -11.164 0.947 0.900
DRE CAE C CH2 0.000 -12.281 -0.678 0.028
DRE HAE1 H H 0.000 -12.224 -1.297 0.926
DRE HAE2 H H 0.000 -12.226 -1.317 -0.856
DRE CAD C CH2 0.000 -13.602 0.094 0.021
DRE HAD1 H H 0.000 -13.657 0.713 -0.877
DRE HAD2 H H 0.000 -13.654 0.733 0.905
DRE CAC C CH2 0.000 -14.770 -0.894 0.034
DRE HAC1 H H 0.000 -14.713 -1.513 0.932
DRE HAC2 H H 0.000 -14.716 -1.533 -0.851
DRE CAB C CH2 0.000 -16.090 -0.122 0.028
DRE HAB1 H H 0.000 -16.145 0.497 -0.870
DRE HAB2 H H 0.000 -16.142 0.517 0.912
DRE NAA N NH2 0.000 -17.213 -1.070 0.041
DRE HAA2 H H 0.000 -17.039 -2.069 0.052
DRE HAA1 H H 0.000 -18.168 -0.733 0.038
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
DRE NAO n/a CAN START
DRE HAO1 NAO . .
DRE HAO2 NAO . .
DRE CAN NAO CAM .
DRE HAN1 CAN . .
DRE HAN2 CAN . .
DRE CAM CAN CAL .
DRE HAM1 CAM . .
DRE HAM2 CAM . .
DRE CAL CAM CAK .
DRE HAL1 CAL . .
DRE HAL2 CAL . .
DRE CAK CAL CAJ .
DRE HAK1 CAK . .
DRE HAK2 CAK . .
DRE CAJ CAK CAI .
DRE HAJ1 CAJ . .
DRE HAJ2 CAJ . .
DRE CAI CAJ NAH .
DRE HAI1 CAI . .
DRE HAI2 CAI . .
DRE NAH CAI CAG .
DRE HAH NAH . .
DRE CAG NAH CAF .
DRE HAG1 CAG . .
DRE HAG2 CAG . .
DRE CAF CAG CAE .
DRE HAF1 CAF . .
DRE HAF2 CAF . .
DRE CAE CAF CAD .
DRE HAE1 CAE . .
DRE HAE2 CAE . .
DRE CAD CAE CAC .
DRE HAD1 CAD . .
DRE HAD2 CAD . .
DRE CAC CAD CAB .
DRE HAC1 CAC . .
DRE HAC2 CAC . .
DRE CAB CAC NAA .
DRE HAB1 CAB . .
DRE HAB2 CAB . .
DRE NAA CAB HAA1 .
DRE HAA2 NAA . .
DRE HAA1 NAA . 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
DRE NAA CAB single 1.450 0.020
DRE HAA1 NAA single 1.010 0.020
DRE HAA2 NAA single 1.010 0.020
DRE CAB CAC single 1.524 0.020
DRE HAB1 CAB single 1.092 0.020
DRE HAB2 CAB single 1.092 0.020
DRE CAC CAD single 1.524 0.020
DRE HAC1 CAC single 1.092 0.020
DRE HAC2 CAC single 1.092 0.020
DRE CAD CAE single 1.524 0.020
DRE HAD1 CAD single 1.092 0.020
DRE HAD2 CAD single 1.092 0.020
DRE CAE CAF single 1.524 0.020
DRE HAE1 CAE single 1.092 0.020
DRE HAE2 CAE single 1.092 0.020
DRE CAF CAG single 1.524 0.020
DRE HAF1 CAF single 1.092 0.020
DRE HAF2 CAF single 1.092 0.020
DRE CAG NAH single 1.450 0.020
DRE HAG1 CAG single 1.092 0.020
DRE HAG2 CAG single 1.092 0.020
DRE NAH CAI single 1.450 0.020
DRE HAH NAH single 1.010 0.020
DRE CAI CAJ single 1.524 0.020
DRE HAI1 CAI single 1.092 0.020
DRE HAI2 CAI single 1.092 0.020
DRE CAJ CAK single 1.524 0.020
DRE HAJ1 CAJ single 1.092 0.020
DRE HAJ2 CAJ single 1.092 0.020
DRE CAK CAL single 1.524 0.020
DRE HAK1 CAK single 1.092 0.020
DRE HAK2 CAK single 1.092 0.020
DRE CAL CAM single 1.524 0.020
DRE HAL1 CAL single 1.092 0.020
DRE HAL2 CAL single 1.092 0.020
DRE CAM CAN single 1.524 0.020
DRE HAM1 CAM single 1.092 0.020
DRE HAM2 CAM single 1.092 0.020
DRE CAN NAO single 1.450 0.020
DRE HAN1 CAN single 1.092 0.020
DRE HAN2 CAN single 1.092 0.020
DRE HAO1 NAO single 1.010 0.020
DRE HAO2 NAO 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
DRE HAO1 NAO HAO2 120.000 3.000
DRE HAO1 NAO CAN 120.000 3.000
DRE HAO2 NAO CAN 120.000 3.000
DRE NAO CAN HAN1 109.470 3.000
DRE NAO CAN HAN2 109.470 3.000
DRE NAO CAN CAM 109.470 3.000
DRE HAN1 CAN HAN2 107.900 3.000
DRE HAN1 CAN CAM 109.470 3.000
DRE HAN2 CAN CAM 109.470 3.000
DRE CAN CAM HAM1 109.470 3.000
DRE CAN CAM HAM2 109.470 3.000
DRE CAN CAM CAL 111.000 3.000
DRE HAM1 CAM HAM2 107.900 3.000
DRE HAM1 CAM CAL 109.470 3.000
DRE HAM2 CAM CAL 109.470 3.000
DRE CAM CAL HAL1 109.470 3.000
DRE CAM CAL HAL2 109.470 3.000
DRE CAM CAL CAK 111.000 3.000
DRE HAL1 CAL HAL2 107.900 3.000
DRE HAL1 CAL CAK 109.470 3.000
DRE HAL2 CAL CAK 109.470 3.000
DRE CAL CAK HAK1 109.470 3.000
DRE CAL CAK HAK2 109.470 3.000
DRE CAL CAK CAJ 111.000 3.000
DRE HAK1 CAK HAK2 107.900 3.000
DRE HAK1 CAK CAJ 109.470 3.000
DRE HAK2 CAK CAJ 109.470 3.000
DRE CAK CAJ HAJ1 109.470 3.000
DRE CAK CAJ HAJ2 109.470 3.000
DRE CAK CAJ CAI 111.000 3.000
DRE HAJ1 CAJ HAJ2 107.900 3.000
DRE HAJ1 CAJ CAI 109.470 3.000
DRE HAJ2 CAJ CAI 109.470 3.000
DRE CAJ CAI HAI1 109.470 3.000
DRE CAJ CAI HAI2 109.470 3.000
DRE CAJ CAI NAH 112.000 3.000
DRE HAI1 CAI HAI2 107.900 3.000
DRE HAI1 CAI NAH 109.470 3.000
DRE HAI2 CAI NAH 109.470 3.000
DRE CAI NAH HAH 118.500 3.000
DRE CAI NAH CAG 120.000 3.000
DRE HAH NAH CAG 118.500 3.000
DRE NAH CAG HAG1 109.470 3.000
DRE NAH CAG HAG2 109.470 3.000
DRE NAH CAG CAF 112.000 3.000
DRE HAG1 CAG HAG2 107.900 3.000
DRE HAG1 CAG CAF 109.470 3.000
DRE HAG2 CAG CAF 109.470 3.000
DRE CAG CAF HAF1 109.470 3.000
DRE CAG CAF HAF2 109.470 3.000
DRE CAG CAF CAE 111.000 3.000
DRE HAF1 CAF HAF2 107.900 3.000
DRE HAF1 CAF CAE 109.470 3.000
DRE HAF2 CAF CAE 109.470 3.000
DRE CAF CAE HAE1 109.470 3.000
DRE CAF CAE HAE2 109.470 3.000
DRE CAF CAE CAD 111.000 3.000
DRE HAE1 CAE HAE2 107.900 3.000
DRE HAE1 CAE CAD 109.470 3.000
DRE HAE2 CAE CAD 109.470 3.000
DRE CAE CAD HAD1 109.470 3.000
DRE CAE CAD HAD2 109.470 3.000
DRE CAE CAD CAC 111.000 3.000
DRE HAD1 CAD HAD2 107.900 3.000
DRE HAD1 CAD CAC 109.470 3.000
DRE HAD2 CAD CAC 109.470 3.000
DRE CAD CAC HAC1 109.470 3.000
DRE CAD CAC HAC2 109.470 3.000
DRE CAD CAC CAB 111.000 3.000
DRE HAC1 CAC HAC2 107.900 3.000
DRE HAC1 CAC CAB 109.470 3.000
DRE HAC2 CAC CAB 109.470 3.000
DRE CAC CAB HAB1 109.470 3.000
DRE CAC CAB HAB2 109.470 3.000
DRE CAC CAB NAA 109.470 3.000
DRE HAB1 CAB HAB2 107.900 3.000
DRE HAB1 CAB NAA 109.470 3.000
DRE HAB2 CAB NAA 109.470 3.000
DRE CAB NAA HAA2 120.000 3.000
DRE CAB NAA HAA1 120.000 3.000
DRE HAA2 NAA HAA1 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
DRE var_1 HAO2 NAO CAN CAM 179.964 20.000 1
DRE var_2 NAO CAN CAM CAL 179.983 20.000 3
DRE var_3 CAN CAM CAL CAK -179.960 20.000 3
DRE var_4 CAM CAL CAK CAJ -180.000 20.000 3
DRE var_5 CAL CAK CAJ CAI 179.960 20.000 3
DRE var_6 CAK CAJ CAI NAH -179.984 20.000 3
DRE var_7 CAJ CAI NAH CAG -179.971 20.000 3
DRE var_8 CAI NAH CAG CAF 179.971 20.000 3
DRE var_9 NAH CAG CAF CAE 179.984 20.000 3
DRE var_10 CAG CAF CAE CAD -179.960 20.000 3
DRE var_11 CAF CAE CAD CAC 180.000 20.000 3
DRE var_12 CAE CAD CAC CAB 179.960 20.000 3
DRE var_13 CAD CAC CAB NAA -179.983 20.000 3
DRE var_14 CAC CAB NAA HAA1 -179.964 20.000 1
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
DRE plan-1 NAA 0.020
DRE plan-1 CAB 0.020
DRE plan-1 HAA1 0.020
DRE plan-1 HAA2 0.020
DRE plan-2 NAH 0.020
DRE plan-2 CAG 0.020
DRE plan-2 CAI 0.020
DRE plan-2 HAH 0.020
DRE plan-3 NAO 0.020
DRE plan-3 CAN 0.020
DRE plan-3 HAO1 0.020
DRE plan-3 HAO2 0.020
# ------------------------------------------------------
|
