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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
P3D P3D '"(4-{(E)-[(5-AMINOPENTYL)IMINO]METHY' non-polymer 42 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P3D
#
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
P3D OAC O OP -0.666 0.000 0.000 0.000
P3D PAV P P 0.000 -1.297 -0.720 -0.296
P3D OAE O OP -0.666 -1.263 -1.259 -1.710
P3D OAF O OP -0.666 -1.471 -1.866 0.676
P3D OAQ O O2 0.000 -2.528 0.306 -0.143
P3D CAN C CH2 0.000 -3.895 -0.096 -0.256
P3D HAN1 H H 0.000 -4.117 -0.846 0.506
P3D HAN2 H H 0.000 -4.068 -0.523 -1.246
P3D CAT C CR6 0.000 -4.789 1.101 -0.060
P3D CAU C CR6 0.000 -6.180 0.967 -0.131
P3D CAS C CR6 0.000 -6.965 2.116 0.064
P3D OAD O OH1 0.000 -8.319 2.044 0.011
P3D HOAD H H 0.000 -8.614 2.192 -0.897
P3D CAR C CR6 0.000 -6.332 3.326 0.306
P3D CAA C CH3 0.000 -7.157 4.571 0.511
P3D HAA3 H H 0.000 -8.088 4.311 0.944
P3D HAA2 H H 0.000 -6.641 5.235 1.156
P3D HAA1 H H 0.000 -7.322 5.043 -0.422
P3D NAP N NRD6 0.000 -5.018 3.402 0.357
P3D CAH C CR16 0.000 -4.246 2.346 0.185
P3D HAH H H 0.000 -3.170 2.458 0.236
P3D CAG C C1 0.000 -6.805 -0.342 -0.397
P3D HAG1 H H 0.000 -6.188 -1.214 -0.540
P3D NAO N N 0.000 -8.092 -0.445 -0.457
P3D CAM C CH2 0.000 -8.712 -1.746 -0.721
P3D HAM1 H H 0.000 -7.935 -2.484 -0.927
P3D HAM2 H H 0.000 -9.373 -1.664 -1.587
P3D CAL C CH2 0.000 -9.522 -2.183 0.500
P3D HAL1 H H 0.000 -10.298 -1.443 0.705
P3D HAL2 H H 0.000 -8.859 -2.262 1.365
P3D CAK C CH2 0.000 -10.169 -3.541 0.225
P3D HAK1 H H 0.000 -9.392 -4.280 0.019
P3D HAK2 H H 0.000 -10.830 -3.460 -0.641
P3D CAJ C CH2 0.000 -10.979 -3.977 1.448
P3D HAJ1 H H 0.000 -11.755 -3.237 1.652
P3D HAJ2 H H 0.000 -10.317 -4.057 2.312
P3D CAI C CH2 0.000 -11.627 -5.336 1.172
P3D HAI1 H H 0.000 -10.849 -6.074 0.966
P3D HAI2 H H 0.000 -12.288 -5.255 0.307
P3D NAB N NH2 0.000 -12.403 -5.756 2.346
P3D HAB2 H H 0.000 -12.215 -6.646 2.791
P3D HAB1 H H 0.000 -13.131 -5.157 2.717
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
P3D OAC n/a PAV START
P3D PAV OAC OAQ .
P3D OAE PAV . .
P3D OAF PAV . .
P3D OAQ PAV CAN .
P3D CAN OAQ CAT .
P3D HAN1 CAN . .
P3D HAN2 CAN . .
P3D CAT CAN CAU .
P3D CAU CAT CAG .
P3D CAS CAU CAR .
P3D OAD CAS HOAD .
P3D HOAD OAD . .
P3D CAR CAS NAP .
P3D CAA CAR HAA1 .
P3D HAA3 CAA . .
P3D HAA2 CAA . .
P3D HAA1 CAA . .
P3D NAP CAR CAH .
P3D CAH NAP HAH .
P3D HAH CAH . .
P3D CAG CAU NAO .
P3D HAG1 CAG . .
P3D NAO CAG CAM .
P3D CAM NAO CAL .
P3D HAM1 CAM . .
P3D HAM2 CAM . .
P3D CAL CAM CAK .
P3D HAL1 CAL . .
P3D HAL2 CAL . .
P3D CAK CAL CAJ .
P3D HAK1 CAK . .
P3D HAK2 CAK . .
P3D CAJ CAK CAI .
P3D HAJ1 CAJ . .
P3D HAJ2 CAJ . .
P3D CAI CAJ NAB .
P3D HAI1 CAI . .
P3D HAI2 CAI . .
P3D NAB CAI HAB1 .
P3D HAB2 NAB . .
P3D HAB1 NAB . END
P3D CAT 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
P3D OAE PAV deloc 1.510 0.020
P3D OAQ PAV single 1.610 0.020
P3D OAF PAV deloc 1.510 0.020
P3D PAV OAC deloc 1.510 0.020
P3D CAN OAQ single 1.426 0.020
P3D CAT CAN single 1.511 0.020
P3D HAN1 CAN single 1.092 0.020
P3D HAN2 CAN single 1.092 0.020
P3D CAT CAH double 1.390 0.020
P3D CAU CAT single 1.487 0.020
P3D CAH NAP single 1.337 0.020
P3D HAH CAH single 1.083 0.020
P3D NAP CAR double 1.350 0.020
P3D CAA CAR single 1.506 0.020
P3D CAR CAS single 1.487 0.020
P3D HAA1 CAA single 1.059 0.020
P3D HAA2 CAA single 1.059 0.020
P3D HAA3 CAA single 1.059 0.020
P3D OAD CAS single 1.362 0.020
P3D CAS CAU double 1.487 0.020
P3D HOAD OAD single 0.967 0.020
P3D CAG CAU single 1.480 0.020
P3D NAO CAG double 1.260 0.020
P3D HAG1 CAG single 1.077 0.020
P3D CAM NAO single 1.455 0.020
P3D CAL CAM single 1.524 0.020
P3D HAM1 CAM single 1.092 0.020
P3D HAM2 CAM single 1.092 0.020
P3D CAK CAL single 1.524 0.020
P3D HAL1 CAL single 1.092 0.020
P3D HAL2 CAL single 1.092 0.020
P3D CAJ CAK single 1.524 0.020
P3D HAK1 CAK single 1.092 0.020
P3D HAK2 CAK single 1.092 0.020
P3D CAI CAJ single 1.524 0.020
P3D HAJ1 CAJ single 1.092 0.020
P3D HAJ2 CAJ single 1.092 0.020
P3D NAB CAI single 1.450 0.020
P3D HAI1 CAI single 1.092 0.020
P3D HAI2 CAI single 1.092 0.020
P3D HAB1 NAB single 1.010 0.020
P3D 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
P3D OAC PAV OAE 119.900 3.000
P3D OAC PAV OAF 119.900 3.000
P3D OAC PAV OAQ 108.200 3.000
P3D OAE PAV OAF 119.900 3.000
P3D OAE PAV OAQ 108.200 3.000
P3D OAF PAV OAQ 108.200 3.000
P3D PAV OAQ CAN 120.500 3.000
P3D OAQ CAN HAN1 109.470 3.000
P3D OAQ CAN HAN2 109.470 3.000
P3D OAQ CAN CAT 109.470 3.000
P3D HAN1 CAN HAN2 107.900 3.000
P3D HAN1 CAN CAT 109.470 3.000
P3D HAN2 CAN CAT 109.470 3.000
P3D CAN CAT CAU 120.000 3.000
P3D CAN CAT CAH 120.000 3.000
P3D CAU CAT CAH 120.000 3.000
P3D CAT CAU CAS 120.000 3.000
P3D CAT CAU CAG 120.000 3.000
P3D CAS CAU CAG 120.000 3.000
P3D CAU CAS OAD 120.000 3.000
P3D CAU CAS CAR 120.000 3.000
P3D OAD CAS CAR 120.000 3.000
P3D CAS OAD HOAD 109.470 3.000
P3D CAS CAR CAA 120.000 3.000
P3D CAS CAR NAP 120.000 3.000
P3D CAA CAR NAP 120.000 3.000
P3D CAR CAA HAA3 109.470 3.000
P3D CAR CAA HAA2 109.470 3.000
P3D CAR CAA HAA1 109.470 3.000
P3D HAA3 CAA HAA2 109.470 3.000
P3D HAA3 CAA HAA1 109.470 3.000
P3D HAA2 CAA HAA1 109.470 3.000
P3D CAR NAP CAH 120.000 3.000
P3D NAP CAH HAH 120.000 3.000
P3D NAP CAH CAT 120.000 3.000
P3D HAH CAH CAT 120.000 3.000
P3D CAU CAG HAG1 120.000 3.000
P3D CAU CAG NAO 120.000 3.000
P3D HAG1 CAG NAO 120.000 3.000
P3D CAG NAO CAM 120.000 3.000
P3D NAO CAM HAM1 109.470 3.000
P3D NAO CAM HAM2 109.470 3.000
P3D NAO CAM CAL 105.000 3.000
P3D HAM1 CAM HAM2 107.900 3.000
P3D HAM1 CAM CAL 109.470 3.000
P3D HAM2 CAM CAL 109.470 3.000
P3D CAM CAL HAL1 109.470 3.000
P3D CAM CAL HAL2 109.470 3.000
P3D CAM CAL CAK 111.000 3.000
P3D HAL1 CAL HAL2 107.900 3.000
P3D HAL1 CAL CAK 109.470 3.000
P3D HAL2 CAL CAK 109.470 3.000
P3D CAL CAK HAK1 109.470 3.000
P3D CAL CAK HAK2 109.470 3.000
P3D CAL CAK CAJ 111.000 3.000
P3D HAK1 CAK HAK2 107.900 3.000
P3D HAK1 CAK CAJ 109.470 3.000
P3D HAK2 CAK CAJ 109.470 3.000
P3D CAK CAJ HAJ1 109.470 3.000
P3D CAK CAJ HAJ2 109.470 3.000
P3D CAK CAJ CAI 111.000 3.000
P3D HAJ1 CAJ HAJ2 107.900 3.000
P3D HAJ1 CAJ CAI 109.470 3.000
P3D HAJ2 CAJ CAI 109.470 3.000
P3D CAJ CAI HAI1 109.470 3.000
P3D CAJ CAI HAI2 109.470 3.000
P3D CAJ CAI NAB 109.470 3.000
P3D HAI1 CAI HAI2 107.900 3.000
P3D HAI1 CAI NAB 109.470 3.000
P3D HAI2 CAI NAB 109.470 3.000
P3D CAI NAB HAB2 120.000 3.000
P3D CAI NAB HAB1 120.000 3.000
P3D HAB2 NAB HAB1 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
P3D var_1 OAC PAV OAQ CAN -174.974 20.000 1
P3D var_2 PAV OAQ CAN CAT 179.964 20.000 1
P3D var_3 OAQ CAN CAT CAU 179.717 20.000 2
P3D CONST_1 CAN CAT CAH NAP 180.000 0.000 0
P3D CONST_2 CAN CAT CAU CAG 0.000 0.000 0
P3D CONST_3 CAT CAU CAS CAR 0.000 0.000 0
P3D var_4 CAU CAS OAD HOAD -89.757 20.000 1
P3D CONST_4 CAU CAS CAR NAP 0.000 0.000 0
P3D var_5 CAS CAR CAA HAA1 -89.942 20.000 1
P3D CONST_5 CAS CAR NAP CAH 0.000 0.000 0
P3D CONST_6 CAR NAP CAH CAT 0.000 0.000 0
P3D var_6 CAT CAU CAG NAO -179.994 20.000 1
P3D CONST_7 CAU CAG NAO CAM -179.985 0.000 0
P3D var_7 CAG NAO CAM CAL 114.993 20.000 1
P3D var_8 NAO CAM CAL CAK -179.994 20.000 3
P3D var_9 CAM CAL CAK CAJ -179.987 20.000 3
P3D var_10 CAL CAK CAJ CAI 180.000 20.000 3
P3D var_11 CAK CAJ CAI NAB 179.957 20.000 3
P3D var_12 CAJ CAI NAB HAB1 56.076 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
P3D plan-1 CAT 0.020
P3D plan-1 CAN 0.020
P3D plan-1 CAH 0.020
P3D plan-1 CAU 0.020
P3D plan-1 NAP 0.020
P3D plan-1 CAR 0.020
P3D plan-1 CAS 0.020
P3D plan-1 HAH 0.020
P3D plan-1 CAA 0.020
P3D plan-1 OAD 0.020
P3D plan-1 CAG 0.020
P3D plan-1 HAG1 0.020
P3D plan-2 CAG 0.020
P3D plan-2 CAU 0.020
P3D plan-2 NAO 0.020
P3D plan-2 HAG1 0.020
P3D plan-2 CAM 0.020
P3D plan-3 NAB 0.020
P3D plan-3 CAI 0.020
P3D plan-3 HAB1 0.020
P3D plan-3 HAB2 0.020
# ------------------------------------------------------
|
