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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
PNE PNE 'PARA-NITROPHENYL PHOSPHONOBUTANOYL L' non-polymer 40 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PNE
#
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
PNE O5 O O -1.000 0.000 0.000 0.000
PNE N1 N N 1.000 -0.503 0.134 -1.142
PNE O4 O O 0.000 -0.050 0.956 -1.976
PNE C4 C CR6 0.000 -1.617 -0.667 -1.502
PNE C3 C CR16 0.000 -2.192 -0.536 -2.767
PNE HC3 H H 0.000 -1.789 0.178 -3.474
PNE C2 C CR16 0.000 -3.286 -1.325 -3.120
PNE HC2 H H 0.000 -3.735 -1.224 -4.101
PNE C5 C CR16 0.000 -2.137 -1.588 -0.592
PNE HC5 H H 0.000 -1.692 -1.689 0.390
PNE C6 C CR16 0.000 -3.231 -2.378 -0.946
PNE HC6 H H 0.000 -3.636 -3.093 -0.241
PNE C1 C CR6 0.000 -3.800 -2.243 -2.209
PNE O1 O O2 0.000 -4.875 -3.014 -2.556
PNE P1 P P 0.000 -5.562 -4.104 -1.593
PNE O3 O O 0.000 -6.052 -3.624 -0.268
PNE O2 O OH1 0.000 -4.530 -5.342 -1.566
PNE HO2 H H 0.000 -3.725 -5.290 -1.033
PNE C8 C CH2 0.000 -6.888 -4.745 -2.638
PNE HC81 H H 0.000 -7.332 -5.594 -2.116
PNE HC82 H H 0.000 -6.430 -5.089 -3.568
PNE C9 C CH2 0.000 -7.968 -3.718 -2.952
PNE HC91 H H 0.000 -7.495 -2.871 -3.454
PNE HC92 H H 0.000 -8.402 -3.383 -2.007
PNE C10 C CH2 0.000 -9.068 -4.291 -3.843
PNE H101 H H 0.000 -9.531 -5.125 -3.312
PNE H102 H H 0.000 -8.600 -4.660 -4.759
PNE C11 C C 0.000 -10.126 -3.260 -4.192
PNE O6 O O 0.000 -10.092 -2.100 -3.792
PNE N2 N NH1 0.000 -11.115 -3.799 -5.003
PNE HN2 H H 0.000 -11.042 -4.769 -5.273
PNE C12 C CH1 0.000 -12.245 -3.034 -5.478
PNE H12 H H 0.000 -12.478 -2.238 -4.757
PNE C1L C CH3 0.000 -11.900 -2.415 -6.822
PNE H1L3 H H 0.000 -11.038 -1.810 -6.720
PNE H1L2 H H 0.000 -11.712 -3.184 -7.525
PNE H1L1 H H 0.000 -12.712 -1.822 -7.155
PNE C13 C C 0.000 -13.417 -3.978 -5.581
PNE O7 O OC -0.500 -13.366 -5.191 -5.882
PNE O8 O OC -0.500 -14.483 -3.384 -5.303
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
PNE O5 n/a N1 START
PNE N1 O5 C4 .
PNE O4 N1 . .
PNE C4 N1 C5 .
PNE C3 C4 C2 .
PNE HC3 C3 . .
PNE C2 C3 HC2 .
PNE HC2 C2 . .
PNE C5 C4 C6 .
PNE HC5 C5 . .
PNE C6 C5 C1 .
PNE HC6 C6 . .
PNE C1 C6 O1 .
PNE O1 C1 P1 .
PNE P1 O1 C8 .
PNE O3 P1 . .
PNE O2 P1 HO2 .
PNE HO2 O2 . .
PNE C8 P1 C9 .
PNE HC81 C8 . .
PNE HC82 C8 . .
PNE C9 C8 C10 .
PNE HC91 C9 . .
PNE HC92 C9 . .
PNE C10 C9 C11 .
PNE H101 C10 . .
PNE H102 C10 . .
PNE C11 C10 N2 .
PNE O6 C11 . .
PNE N2 C11 C12 .
PNE HN2 N2 . .
PNE C12 N2 C13 .
PNE H12 C12 . .
PNE C1L C12 H1L1 .
PNE H1L3 C1L . .
PNE H1L2 C1L . .
PNE H1L1 C1L . .
PNE C13 C12 O8 .
PNE O7 C13 . .
PNE O8 C13 . END
PNE C1 C2 . 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
PNE P1 O1 single 1.610 0.020
PNE O2 P1 single 1.610 0.020
PNE O3 P1 double 1.480 0.020
PNE C8 P1 single 1.812 0.020
PNE O1 C1 single 1.370 0.020
PNE HO2 O2 single 0.967 0.020
PNE C9 C8 single 1.524 0.020
PNE HC81 C8 single 1.092 0.020
PNE HC82 C8 single 1.092 0.020
PNE C10 C9 single 1.524 0.020
PNE HC91 C9 single 1.092 0.020
PNE HC92 C9 single 1.092 0.020
PNE C11 C10 single 1.510 0.020
PNE H101 C10 single 1.092 0.020
PNE H102 C10 single 1.092 0.020
PNE N2 C11 single 1.330 0.020
PNE O6 C11 double 1.220 0.020
PNE C12 N2 single 1.450 0.020
PNE HN2 N2 single 1.010 0.020
PNE C1L C12 single 1.524 0.020
PNE C13 C12 single 1.500 0.020
PNE H12 C12 single 1.099 0.020
PNE H1L1 C1L single 1.059 0.020
PNE H1L2 C1L single 1.059 0.020
PNE H1L3 C1L single 1.059 0.020
PNE O7 C13 deloc 1.250 0.020
PNE O8 C13 deloc 1.250 0.020
PNE C1 C2 double 1.390 0.020
PNE C1 C6 single 1.390 0.020
PNE C2 C3 single 1.390 0.020
PNE HC2 C2 single 1.083 0.020
PNE C6 C5 double 1.390 0.020
PNE HC6 C6 single 1.083 0.020
PNE C5 C4 single 1.390 0.020
PNE C3 C4 double 1.390 0.020
PNE C4 N1 single 1.400 0.020
PNE HC5 C5 single 1.083 0.020
PNE HC3 C3 single 1.083 0.020
PNE O4 N1 double 1.220 0.020
PNE N1 O5 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
PNE O5 N1 O4 120.000 3.000
PNE O5 N1 C4 120.000 3.000
PNE O4 N1 C4 120.000 3.000
PNE N1 C4 C3 120.000 3.000
PNE N1 C4 C5 120.000 3.000
PNE C3 C4 C5 120.000 3.000
PNE C4 C3 HC3 120.000 3.000
PNE C4 C3 C2 120.000 3.000
PNE HC3 C3 C2 120.000 3.000
PNE C3 C2 HC2 120.000 3.000
PNE C3 C2 C1 120.000 3.000
PNE HC2 C2 C1 120.000 3.000
PNE C4 C5 HC5 120.000 3.000
PNE C4 C5 C6 120.000 3.000
PNE HC5 C5 C6 120.000 3.000
PNE C5 C6 HC6 120.000 3.000
PNE C5 C6 C1 120.000 3.000
PNE HC6 C6 C1 120.000 3.000
PNE C6 C1 O1 120.000 3.000
PNE C6 C1 C2 120.000 3.000
PNE O1 C1 C2 120.000 3.000
PNE C1 O1 P1 120.000 3.000
PNE O1 P1 O3 109.500 3.000
PNE O1 P1 O2 109.500 3.000
PNE O1 P1 C8 109.500 3.000
PNE O3 P1 O2 109.500 3.000
PNE O3 P1 C8 109.500 3.000
PNE O2 P1 C8 109.500 3.000
PNE P1 O2 HO2 120.000 3.000
PNE P1 C8 HC81 109.500 3.000
PNE P1 C8 HC82 109.500 3.000
PNE P1 C8 C9 109.500 3.000
PNE HC81 C8 HC82 107.900 3.000
PNE HC81 C8 C9 109.470 3.000
PNE HC82 C8 C9 109.470 3.000
PNE C8 C9 HC91 109.470 3.000
PNE C8 C9 HC92 109.470 3.000
PNE C8 C9 C10 111.000 3.000
PNE HC91 C9 HC92 107.900 3.000
PNE HC91 C9 C10 109.470 3.000
PNE HC92 C9 C10 109.470 3.000
PNE C9 C10 H101 109.470 3.000
PNE C9 C10 H102 109.470 3.000
PNE C9 C10 C11 109.470 3.000
PNE H101 C10 H102 107.900 3.000
PNE H101 C10 C11 109.470 3.000
PNE H102 C10 C11 109.470 3.000
PNE C10 C11 O6 120.500 3.000
PNE C10 C11 N2 116.500 3.000
PNE O6 C11 N2 123.000 3.000
PNE C11 N2 HN2 120.000 3.000
PNE C11 N2 C12 121.500 3.000
PNE HN2 N2 C12 118.500 3.000
PNE N2 C12 H12 108.550 3.000
PNE N2 C12 C1L 110.000 3.000
PNE N2 C12 C13 111.600 3.000
PNE H12 C12 C1L 108.340 3.000
PNE H12 C12 C13 108.810 3.000
PNE C1L C12 C13 109.470 3.000
PNE C12 C1L H1L3 109.470 3.000
PNE C12 C1L H1L2 109.470 3.000
PNE C12 C1L H1L1 109.470 3.000
PNE H1L3 C1L H1L2 109.470 3.000
PNE H1L3 C1L H1L1 109.470 3.000
PNE H1L2 C1L H1L1 109.470 3.000
PNE C12 C13 O7 118.500 3.000
PNE C12 C13 O8 118.500 3.000
PNE O7 C13 O8 123.000 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
PNE var_1 O5 N1 C4 C5 0.027 20.000 1
PNE CONST_1 N1 C4 C3 C2 180.000 0.000 0
PNE CONST_2 C4 C3 C2 C1 0.000 0.000 0
PNE CONST_3 N1 C4 C5 C6 180.000 0.000 0
PNE CONST_4 C4 C5 C6 C1 0.000 0.000 0
PNE CONST_5 C5 C6 C1 O1 180.000 0.000 0
PNE CONST_6 C6 C1 C2 C3 0.000 0.000 0
PNE var_2 C6 C1 O1 P1 -0.071 20.000 1
PNE var_3 C1 O1 P1 C8 -179.951 20.000 1
PNE var_4 O1 P1 O2 HO2 76.771 20.000 1
PNE var_5 O1 P1 C8 C9 -66.278 20.000 1
PNE var_6 P1 C8 C9 C10 179.668 20.000 3
PNE var_7 C8 C9 C10 C11 -178.309 20.000 3
PNE var_8 C9 C10 C11 N2 179.963 20.000 3
PNE CONST_7 C10 C11 N2 C12 180.000 0.000 0
PNE var_9 C11 N2 C12 C13 -147.352 20.000 3
PNE var_10 N2 C12 C1L H1L1 -177.718 20.000 3
PNE var_11 N2 C12 C13 O8 145.791 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
PNE chir_01 C12 N2 C1L C13 negativ
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
PNE plan-1 C11 0.020
PNE plan-1 C10 0.020
PNE plan-1 N2 0.020
PNE plan-1 O6 0.020
PNE plan-1 HN2 0.020
PNE plan-2 N2 0.020
PNE plan-2 C11 0.020
PNE plan-2 C12 0.020
PNE plan-2 HN2 0.020
PNE plan-3 C13 0.020
PNE plan-3 C12 0.020
PNE plan-3 O7 0.020
PNE plan-3 O8 0.020
PNE plan-4 C1 0.020
PNE plan-4 O1 0.020
PNE plan-4 C2 0.020
PNE plan-4 C6 0.020
PNE plan-4 C4 0.020
PNE plan-4 C5 0.020
PNE plan-4 C3 0.020
PNE plan-4 HC2 0.020
PNE plan-4 HC6 0.020
PNE plan-4 N1 0.020
PNE plan-4 HC5 0.020
PNE plan-4 HC3 0.020
PNE plan-5 N1 0.020
PNE plan-5 C4 0.020
PNE plan-5 O4 0.020
PNE plan-5 O5 0.020
# ------------------------------------------------------
|
