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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
P3T P3T '"(4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-' non-polymer 41 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P3T
#
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
P3T OAC O OP -0.666 0.000 0.000 0.000
P3T PAU P P 0.000 -0.705 0.002 1.338
P3T OAE O OP -0.666 -1.250 -1.381 1.623
P3T OAF O OP -0.666 0.273 0.392 2.424
P3T OAP O O2 0.000 -1.918 1.061 1.304
P3T CAM C CH2 0.000 -3.059 0.910 0.456
P3T HAM1 H H 0.000 -3.569 -0.025 0.696
P3T HAM2 H H 0.000 -2.736 0.889 -0.587
P3T CAS C CR6 0.000 -4.000 2.067 0.669
P3T CAT C CR6 0.000 -5.182 2.151 -0.049
P3T CAR C CR6 0.000 -6.022 3.235 0.185
P3T OAD O OH1 0.000 -7.195 3.356 -0.492
P3T HOAD H H 0.000 -7.045 3.853 -1.308
P3T CAQ C CR6 0.000 -5.643 4.193 1.114
P3T CAA C CH3 0.000 -6.539 5.377 1.373
P3T HAA3 H H 0.000 -7.548 5.098 1.212
P3T HAA2 H H 0.000 -6.418 5.699 2.374
P3T HAA1 H H 0.000 -6.282 6.165 0.714
P3T NAO N NRD6 0.000 -4.506 4.079 1.771
P3T CAH C CR16 0.000 -3.690 3.062 1.578
P3T HAH H H 0.000 -2.764 3.005 2.138
P3T CAG C CH2 0.000 -5.553 1.090 -1.053
P3T HAG1 H H 0.000 -4.644 0.663 -1.482
P3T HAG2 H H 0.000 -6.154 1.536 -1.848
P3T NAN N NH1 0.000 -6.325 0.033 -0.386
P3T HNAN H H 0.000 -6.563 0.031 0.595
P3T CAL C CH2 0.000 -6.704 -1.021 -1.337
P3T HAL1 H H 0.000 -5.804 -1.463 -1.768
P3T HAL2 H H 0.000 -7.314 -0.590 -2.133
P3T CAK C CH2 0.000 -7.505 -2.102 -0.607
P3T HAK1 H H 0.000 -8.404 -1.658 -0.176
P3T HAK2 H H 0.000 -6.894 -2.531 0.190
P3T CAJ C CH2 0.000 -7.899 -3.200 -1.597
P3T HAJ1 H H 0.000 -6.998 -3.641 -2.028
P3T HAJ2 H H 0.000 -8.508 -2.769 -2.394
P3T CAI C CH2 0.000 -8.700 -4.281 -0.868
P3T HAI1 H H 0.000 -9.600 -3.837 -0.436
P3T HAI2 H H 0.000 -8.089 -4.710 -0.071
P3T NAB N NH2 0.000 -9.080 -5.334 -1.818
P3T HAB2 H H 0.000 -10.053 -5.588 -1.939
P3T HAB1 H H 0.000 -8.370 -5.815 -2.360
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
P3T OAC n/a PAU START
P3T PAU OAC OAP .
P3T OAE PAU . .
P3T OAF PAU . .
P3T OAP PAU CAM .
P3T CAM OAP CAS .
P3T HAM1 CAM . .
P3T HAM2 CAM . .
P3T CAS CAM CAT .
P3T CAT CAS CAG .
P3T CAR CAT CAQ .
P3T OAD CAR HOAD .
P3T HOAD OAD . .
P3T CAQ CAR NAO .
P3T CAA CAQ HAA1 .
P3T HAA3 CAA . .
P3T HAA2 CAA . .
P3T HAA1 CAA . .
P3T NAO CAQ CAH .
P3T CAH NAO HAH .
P3T HAH CAH . .
P3T CAG CAT NAN .
P3T HAG1 CAG . .
P3T HAG2 CAG . .
P3T NAN CAG CAL .
P3T HNAN NAN . .
P3T CAL NAN CAK .
P3T HAL1 CAL . .
P3T HAL2 CAL . .
P3T CAK CAL CAJ .
P3T HAK1 CAK . .
P3T HAK2 CAK . .
P3T CAJ CAK CAI .
P3T HAJ1 CAJ . .
P3T HAJ2 CAJ . .
P3T CAI CAJ NAB .
P3T HAI1 CAI . .
P3T HAI2 CAI . .
P3T NAB CAI HAB1 .
P3T HAB2 NAB . .
P3T HAB1 NAB . END
P3T CAS 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
P3T OAE PAU deloc 1.510 0.020
P3T OAP PAU single 1.610 0.020
P3T PAU OAC deloc 1.510 0.020
P3T OAF PAU deloc 1.510 0.020
P3T CAM OAP single 1.426 0.020
P3T CAS CAM single 1.511 0.020
P3T HAM1 CAM single 1.092 0.020
P3T HAM2 CAM single 1.092 0.020
P3T CAS CAH double 1.390 0.020
P3T CAT CAS single 1.487 0.020
P3T CAH NAO single 1.337 0.020
P3T HAH CAH single 1.083 0.020
P3T NAO CAQ double 1.350 0.020
P3T CAA CAQ single 1.506 0.020
P3T CAQ CAR single 1.487 0.020
P3T HAA1 CAA single 1.059 0.020
P3T HAA2 CAA single 1.059 0.020
P3T HAA3 CAA single 1.059 0.020
P3T OAD CAR single 1.362 0.020
P3T CAR CAT double 1.487 0.020
P3T HOAD OAD single 0.967 0.020
P3T CAG CAT single 1.511 0.020
P3T NAN CAG single 1.450 0.020
P3T HAG1 CAG single 1.092 0.020
P3T HAG2 CAG single 1.092 0.020
P3T CAL NAN single 1.450 0.020
P3T HNAN NAN single 1.010 0.020
P3T CAK CAL single 1.524 0.020
P3T HAL1 CAL single 1.092 0.020
P3T HAL2 CAL single 1.092 0.020
P3T CAJ CAK single 1.524 0.020
P3T HAK1 CAK single 1.092 0.020
P3T HAK2 CAK single 1.092 0.020
P3T CAI CAJ single 1.524 0.020
P3T HAJ1 CAJ single 1.092 0.020
P3T HAJ2 CAJ single 1.092 0.020
P3T NAB CAI single 1.450 0.020
P3T HAI1 CAI single 1.092 0.020
P3T HAI2 CAI single 1.092 0.020
P3T HAB1 NAB single 1.010 0.020
P3T 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
P3T OAC PAU OAE 119.900 3.000
P3T OAC PAU OAF 119.900 3.000
P3T OAC PAU OAP 108.200 3.000
P3T OAE PAU OAF 119.900 3.000
P3T OAE PAU OAP 108.200 3.000
P3T OAF PAU OAP 108.200 3.000
P3T PAU OAP CAM 120.500 3.000
P3T OAP CAM HAM1 109.470 3.000
P3T OAP CAM HAM2 109.470 3.000
P3T OAP CAM CAS 109.470 3.000
P3T HAM1 CAM HAM2 107.900 3.000
P3T HAM1 CAM CAS 109.470 3.000
P3T HAM2 CAM CAS 109.470 3.000
P3T CAM CAS CAT 120.000 3.000
P3T CAM CAS CAH 120.000 3.000
P3T CAT CAS CAH 120.000 3.000
P3T CAS CAT CAR 120.000 3.000
P3T CAS CAT CAG 120.000 3.000
P3T CAR CAT CAG 120.000 3.000
P3T CAT CAR OAD 120.000 3.000
P3T CAT CAR CAQ 120.000 3.000
P3T OAD CAR CAQ 120.000 3.000
P3T CAR OAD HOAD 109.470 3.000
P3T CAR CAQ CAA 120.000 3.000
P3T CAR CAQ NAO 120.000 3.000
P3T CAA CAQ NAO 120.000 3.000
P3T CAQ CAA HAA3 109.470 3.000
P3T CAQ CAA HAA2 109.470 3.000
P3T CAQ CAA HAA1 109.470 3.000
P3T HAA3 CAA HAA2 109.470 3.000
P3T HAA3 CAA HAA1 109.470 3.000
P3T HAA2 CAA HAA1 109.470 3.000
P3T CAQ NAO CAH 120.000 3.000
P3T NAO CAH HAH 120.000 3.000
P3T NAO CAH CAS 120.000 3.000
P3T HAH CAH CAS 120.000 3.000
P3T CAT CAG HAG1 109.470 3.000
P3T CAT CAG HAG2 109.470 3.000
P3T CAT CAG NAN 109.500 3.000
P3T HAG1 CAG HAG2 107.900 3.000
P3T HAG1 CAG NAN 109.470 3.000
P3T HAG2 CAG NAN 109.470 3.000
P3T CAG NAN HNAN 118.500 3.000
P3T CAG NAN CAL 120.000 3.000
P3T HNAN NAN CAL 118.500 3.000
P3T NAN CAL HAL1 109.470 3.000
P3T NAN CAL HAL2 109.470 3.000
P3T NAN CAL CAK 112.000 3.000
P3T HAL1 CAL HAL2 107.900 3.000
P3T HAL1 CAL CAK 109.470 3.000
P3T HAL2 CAL CAK 109.470 3.000
P3T CAL CAK HAK1 109.470 3.000
P3T CAL CAK HAK2 109.470 3.000
P3T CAL CAK CAJ 111.000 3.000
P3T HAK1 CAK HAK2 107.900 3.000
P3T HAK1 CAK CAJ 109.470 3.000
P3T HAK2 CAK CAJ 109.470 3.000
P3T CAK CAJ HAJ1 109.470 3.000
P3T CAK CAJ HAJ2 109.470 3.000
P3T CAK CAJ CAI 111.000 3.000
P3T HAJ1 CAJ HAJ2 107.900 3.000
P3T HAJ1 CAJ CAI 109.470 3.000
P3T HAJ2 CAJ CAI 109.470 3.000
P3T CAJ CAI HAI1 109.470 3.000
P3T CAJ CAI HAI2 109.470 3.000
P3T CAJ CAI NAB 109.470 3.000
P3T HAI1 CAI HAI2 107.900 3.000
P3T HAI1 CAI NAB 109.470 3.000
P3T HAI2 CAI NAB 109.470 3.000
P3T CAI NAB HAB2 120.000 3.000
P3T CAI NAB HAB1 120.000 3.000
P3T 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
P3T var_1 OAC PAU OAP CAM 65.007 20.000 1
P3T var_2 PAU OAP CAM CAS 179.971 20.000 1
P3T var_3 OAP CAM CAS CAT 179.686 20.000 2
P3T CONST_1 CAM CAS CAH NAO 180.000 0.000 0
P3T CONST_2 CAM CAS CAT CAG 0.000 0.000 0
P3T CONST_3 CAS CAT CAR CAQ 0.000 0.000 0
P3T var_4 CAT CAR OAD HOAD -89.718 20.000 1
P3T CONST_4 CAT CAR CAQ NAO 0.000 0.000 0
P3T var_5 CAR CAQ CAA HAA1 -89.971 20.000 1
P3T CONST_5 CAR CAQ NAO CAH 0.000 0.000 0
P3T CONST_6 CAQ NAO CAH CAS 0.000 0.000 0
P3T var_6 CAS CAT CAG NAN 89.950 20.000 2
P3T var_7 CAT CAG NAN CAL 179.991 20.000 3
P3T var_8 CAG NAN CAL CAK 179.992 20.000 3
P3T var_9 NAN CAL CAK CAJ -179.963 20.000 3
P3T var_10 CAL CAK CAJ CAI -179.981 20.000 3
P3T var_11 CAK CAJ CAI NAB 179.963 20.000 3
P3T var_12 CAJ CAI NAB HAB1 56.023 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
P3T plan-1 CAS 0.020
P3T plan-1 CAM 0.020
P3T plan-1 CAH 0.020
P3T plan-1 CAT 0.020
P3T plan-1 NAO 0.020
P3T plan-1 CAQ 0.020
P3T plan-1 CAR 0.020
P3T plan-1 HAH 0.020
P3T plan-1 CAA 0.020
P3T plan-1 OAD 0.020
P3T plan-1 CAG 0.020
P3T plan-2 NAN 0.020
P3T plan-2 CAG 0.020
P3T plan-2 CAL 0.020
P3T plan-2 HNAN 0.020
P3T plan-3 NAB 0.020
P3T plan-3 CAI 0.020
P3T plan-3 HAB1 0.020
P3T plan-3 HAB2 0.020
# ------------------------------------------------------
|
