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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
ONP ONP 'O-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 34 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ONP
#
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
ONP O2B O O -1.000 0.000 0.000 0.000
ONP N2 N N 1.000 0.693 -0.895 -0.601
ONP O2A O O 0.000 0.365 -1.563 -1.577
ONP C2 C CR6 0.000 2.015 -1.213 -0.027
ONP C3 C CR16 0.000 2.835 -2.165 -0.624
ONP H3 H H 0.000 2.504 -2.687 -1.513
ONP C4 C CR16 0.000 4.097 -2.446 -0.066
ONP H4 H H 0.000 4.774 -3.146 -0.540
ONP C5 C CR16 0.000 4.448 -1.798 1.110
ONP H5 H H 0.000 5.401 -2.025 1.572
ONP C6 C CR16 0.000 3.595 -0.847 1.723
ONP H6 H H 0.000 3.888 -0.370 2.650
ONP C1 C CR6 0.000 2.411 -0.540 1.140
ONP NA3 N NH1 0.000 1.556 0.401 1.758
ONP HNA1 H H 0.000 0.632 0.639 1.427
ONP CA2 C CH2 0.000 2.178 0.973 2.918
ONP HA21 H H 0.000 3.047 1.565 2.620
ONP HA22 H H 0.000 2.496 0.179 3.598
ONP CA1 C CH2 0.000 1.175 1.863 3.614
ONP HA11 H H 0.000 1.690 2.503 4.334
ONP HA12 H H 0.000 0.439 1.248 4.136
ONP OE2 O O2 0.000 0.523 2.666 2.651
ONP PA P P 0.000 0.099 4.158 3.077
ONP OA1 O OP -0.500 -0.689 4.678 1.933
ONP OA2 O OP -0.500 1.292 4.995 3.356
ONP OA3 O O2 0.000 -0.772 4.108 4.383
ONP PB P P 0.000 -1.698 5.246 5.055
ONP OB1 O OP -0.500 -3.091 4.736 5.043
ONP OB2 O OP -0.500 -1.512 6.471 4.241
ONP OB3 O O2 0.000 -1.118 5.387 6.551
ONP BE BE BE -1.000 -0.922 6.669 7.478
ONP F1 F F 0.000 -2.247 6.939 8.138
ONP F2 F F 0.000 -0.597 7.847 6.620
ONP F3 F F 0.000 0.226 6.401 8.427
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
ONP O2B n/a N2 START
ONP N2 O2B C2 .
ONP O2A N2 . .
ONP C2 N2 C1 .
ONP C3 C2 C4 .
ONP H3 C3 . .
ONP C4 C3 C5 .
ONP H4 C4 . .
ONP C5 C4 C6 .
ONP H5 C5 . .
ONP C6 C5 H6 .
ONP H6 C6 . .
ONP C1 C2 NA3 .
ONP NA3 C1 CA2 .
ONP HNA1 NA3 . .
ONP CA2 NA3 CA1 .
ONP HA21 CA2 . .
ONP HA22 CA2 . .
ONP CA1 CA2 OE2 .
ONP HA11 CA1 . .
ONP HA12 CA1 . .
ONP OE2 CA1 PA .
ONP PA OE2 OA3 .
ONP OA1 PA . .
ONP OA2 PA . .
ONP OA3 PA PB .
ONP PB OA3 OB3 .
ONP OB1 PB . .
ONP OB2 PB . .
ONP OB3 PB BE .
ONP BE OB3 F3 .
ONP F1 BE . .
ONP F2 BE . .
ONP F3 BE . END
ONP C1 C6 . 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
ONP F1 BE single 1.765 0.020
ONP F2 BE single 1.765 0.020
ONP F3 BE single 1.765 0.020
ONP BE OB3 single 1.750 0.020
ONP OB1 PB deloc 1.510 0.020
ONP OB2 PB deloc 1.510 0.020
ONP OB3 PB single 1.610 0.020
ONP PB OA3 single 1.610 0.020
ONP OA3 PA single 1.610 0.020
ONP OA1 PA deloc 1.510 0.020
ONP OA2 PA deloc 1.510 0.020
ONP PA OE2 single 1.610 0.020
ONP OE2 CA1 single 1.426 0.020
ONP CA2 NA3 single 1.450 0.020
ONP NA3 C1 single 1.350 0.020
ONP HNA1 NA3 single 1.010 0.020
ONP CA1 CA2 single 1.524 0.020
ONP HA21 CA2 single 1.092 0.020
ONP HA22 CA2 single 1.092 0.020
ONP HA11 CA1 single 1.092 0.020
ONP HA12 CA1 single 1.092 0.020
ONP C1 C6 double 1.390 0.020
ONP C1 C2 single 1.487 0.020
ONP C6 C5 single 1.390 0.020
ONP H6 C6 single 1.083 0.020
ONP C5 C4 double 1.390 0.020
ONP H5 C5 single 1.083 0.020
ONP C4 C3 single 1.390 0.020
ONP H4 C4 single 1.083 0.020
ONP C3 C2 double 1.390 0.020
ONP H3 C3 single 1.083 0.020
ONP C2 N2 single 1.400 0.020
ONP O2A N2 double 1.220 0.020
ONP N2 O2B single 1.400 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
ONP O2B N2 O2A 120.000 3.000
ONP O2B N2 C2 120.000 3.000
ONP O2A N2 C2 120.000 3.000
ONP N2 C2 C3 120.000 3.000
ONP N2 C2 C1 120.000 3.000
ONP C3 C2 C1 120.000 3.000
ONP C2 C3 H3 120.000 3.000
ONP C2 C3 C4 120.000 3.000
ONP H3 C3 C4 120.000 3.000
ONP C3 C4 H4 120.000 3.000
ONP C3 C4 C5 120.000 3.000
ONP H4 C4 C5 120.000 3.000
ONP C4 C5 H5 120.000 3.000
ONP C4 C5 C6 120.000 3.000
ONP H5 C5 C6 120.000 3.000
ONP C5 C6 H6 120.000 3.000
ONP C5 C6 C1 120.000 3.000
ONP H6 C6 C1 120.000 3.000
ONP C2 C1 NA3 120.000 3.000
ONP C2 C1 C6 120.000 3.000
ONP NA3 C1 C6 120.000 3.000
ONP C1 NA3 HNA1 120.000 3.000
ONP C1 NA3 CA2 120.000 3.000
ONP HNA1 NA3 CA2 118.500 3.000
ONP NA3 CA2 HA21 109.470 3.000
ONP NA3 CA2 HA22 109.470 3.000
ONP NA3 CA2 CA1 112.000 3.000
ONP HA21 CA2 HA22 107.900 3.000
ONP HA21 CA2 CA1 109.470 3.000
ONP HA22 CA2 CA1 109.470 3.000
ONP CA2 CA1 HA11 109.470 3.000
ONP CA2 CA1 HA12 109.470 3.000
ONP CA2 CA1 OE2 109.470 3.000
ONP HA11 CA1 HA12 107.900 3.000
ONP HA11 CA1 OE2 109.470 3.000
ONP HA12 CA1 OE2 109.470 3.000
ONP CA1 OE2 PA 120.500 3.000
ONP OE2 PA OA1 108.200 3.000
ONP OE2 PA OA2 108.200 3.000
ONP OE2 PA OA3 102.600 3.000
ONP OA1 PA OA2 119.900 3.000
ONP OA1 PA OA3 108.200 3.000
ONP OA2 PA OA3 108.200 3.000
ONP PA OA3 PB 120.500 3.000
ONP OA3 PB OB1 108.200 3.000
ONP OA3 PB OB2 108.200 3.000
ONP OA3 PB OB3 102.600 3.000
ONP OB1 PB OB2 119.900 3.000
ONP OB1 PB OB3 108.200 3.000
ONP OB2 PB OB3 108.200 3.000
ONP PB OB3 BE 120.000 3.000
ONP OB3 BE F1 120.000 3.000
ONP OB3 BE F2 120.000 3.000
ONP OB3 BE F3 120.000 3.000
ONP F1 BE F2 120.000 3.000
ONP F1 BE F3 120.000 3.000
ONP F2 BE F3 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
ONP var_1 O2B N2 C2 C1 1.205 20.000 1
ONP CONST_1 N2 C2 C3 C4 180.000 0.000 0
ONP CONST_2 C2 C3 C4 C5 0.000 0.000 0
ONP CONST_3 C3 C4 C5 C6 0.000 0.000 0
ONP CONST_4 C4 C5 C6 C1 0.000 0.000 0
ONP CONST_5 N2 C2 C1 NA3 0.000 0.000 0
ONP CONST_6 C2 C1 C6 C5 0.000 0.000 0
ONP var_2 C2 C1 NA3 CA2 -179.097 20.000 1
ONP var_3 C1 NA3 CA2 CA1 -174.403 20.000 3
ONP var_4 NA3 CA2 CA1 OE2 -45.370 20.000 3
ONP var_5 CA2 CA1 OE2 PA -145.743 20.000 1
ONP var_6 CA1 OE2 PA OA3 -54.225 20.000 1
ONP var_7 OE2 PA OA3 PB -165.662 20.000 1
ONP var_8 PA OA3 PB OB3 -123.883 20.000 1
ONP var_9 OA3 PB OB3 BE 142.245 20.000 1
ONP var_10 PB OB3 BE F3 -152.022 20.000 1
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
ONP chir_01 BE OB3 F1 F2 both
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
ONP plan-1 NA3 0.020
ONP plan-1 CA2 0.020
ONP plan-1 C1 0.020
ONP plan-1 HNA1 0.020
ONP plan-2 C1 0.020
ONP plan-2 NA3 0.020
ONP plan-2 C6 0.020
ONP plan-2 C2 0.020
ONP plan-2 C5 0.020
ONP plan-2 C4 0.020
ONP plan-2 C3 0.020
ONP plan-2 H6 0.020
ONP plan-2 H5 0.020
ONP plan-2 H4 0.020
ONP plan-2 H3 0.020
ONP plan-2 N2 0.020
ONP plan-2 HNA1 0.020
ONP plan-3 N2 0.020
ONP plan-3 C2 0.020
ONP plan-3 O2A 0.020
ONP plan-3 O2B 0.020
# ------------------------------------------------------
|
