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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
NXN NXN '2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAP' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NXN
#
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
NXN CL3 CL CL 0.000 0.000 0.000 0.000
NXN C16 C CR6 0.000 -1.736 0.000 0.025
NXN C5 C CR16 0.000 -2.411 0.000 1.233
NXN H5 H H 0.000 -1.855 0.000 2.163
NXN C6 C CR16 0.000 -3.792 0.000 1.254
NXN H6 H H 0.000 -4.319 -0.001 2.200
NXN C11 C CR16 0.000 -2.442 0.001 -1.164
NXN H11 H H 0.000 -1.913 0.005 -2.108
NXN C8 C CR6 0.000 -3.825 -0.003 -1.146
NXN CL4 CL CL 0.000 -4.713 -0.001 -2.639
NXN C10 C CR6 0.000 -4.503 0.001 0.065
NXN O18 O O2 0.000 -5.862 0.002 0.084
NXN C9 C CH2 0.000 -6.255 0.000 1.457
NXN H91 H H 0.000 -5.858 0.890 1.949
NXN H92 H H 0.000 -5.860 -0.892 1.946
NXN C12 C C 0.000 -7.760 0.001 1.549
NXN O17 O O 0.000 -8.428 0.002 0.538
NXN N1 N NH1 0.000 -8.361 0.000 2.755
NXN H1 H H 0.000 -7.804 -0.001 3.597
NXN C14 C CH2 0.000 -9.823 0.000 2.845
NXN H141 H H 0.000 -10.217 -0.891 2.351
NXN H142 H H 0.000 -10.217 0.892 2.353
NXN C15 C CH2 0.000 -10.244 -0.001 4.315
NXN H151 H H 0.000 -9.847 0.890 4.807
NXN H152 H H 0.000 -9.848 -0.893 4.806
NXN S19 S SH1 0.000 -12.055 0.000 4.426
NXN H19 H H 0.000 -12.113 -0.002 5.755
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
NXN CL3 n/a C16 START
NXN C16 CL3 C11 .
NXN C5 C16 C6 .
NXN H5 C5 . .
NXN C6 C5 H6 .
NXN H6 C6 . .
NXN C11 C16 C8 .
NXN H11 C11 . .
NXN C8 C11 C10 .
NXN CL4 C8 . .
NXN C10 C8 O18 .
NXN O18 C10 C9 .
NXN C9 O18 C12 .
NXN H91 C9 . .
NXN H92 C9 . .
NXN C12 C9 N1 .
NXN O17 C12 . .
NXN N1 C12 C14 .
NXN H1 N1 . .
NXN C14 N1 C15 .
NXN H141 C14 . .
NXN H142 C14 . .
NXN C15 C14 S19 .
NXN H151 C15 . .
NXN H152 C15 . .
NXN S19 C15 H19 .
NXN H19 S19 . END
NXN C10 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
NXN O17 C12 double 1.220 0.020
NXN N1 C12 single 1.330 0.020
NXN C12 C9 single 1.510 0.020
NXN C14 N1 single 1.450 0.020
NXN H1 N1 single 1.010 0.020
NXN C15 C14 single 1.524 0.020
NXN H141 C14 single 1.092 0.020
NXN H142 C14 single 1.092 0.020
NXN S19 C15 single 1.810 0.020
NXN H151 C15 single 1.092 0.020
NXN H152 C15 single 1.092 0.020
NXN H19 S19 single 1.330 0.020
NXN C9 O18 single 1.426 0.020
NXN H91 C9 single 1.092 0.020
NXN H92 C9 single 1.092 0.020
NXN O18 C10 single 1.370 0.020
NXN C10 C6 double 1.390 0.020
NXN C10 C8 single 1.487 0.020
NXN C6 C5 single 1.390 0.020
NXN H6 C6 single 1.083 0.020
NXN C5 C16 double 1.390 0.020
NXN H5 C5 single 1.083 0.020
NXN CL4 C8 single 1.795 0.020
NXN C8 C11 double 1.390 0.020
NXN C11 C16 single 1.390 0.020
NXN H11 C11 single 1.083 0.020
NXN C16 CL3 single 1.795 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
NXN CL3 C16 C5 120.000 3.000
NXN CL3 C16 C11 120.000 3.000
NXN C5 C16 C11 120.000 3.000
NXN C16 C5 H5 120.000 3.000
NXN C16 C5 C6 120.000 3.000
NXN H5 C5 C6 120.000 3.000
NXN C5 C6 H6 120.000 3.000
NXN C5 C6 C10 120.000 3.000
NXN H6 C6 C10 120.000 3.000
NXN C16 C11 H11 120.000 3.000
NXN C16 C11 C8 120.000 3.000
NXN H11 C11 C8 120.000 3.000
NXN C11 C8 CL4 120.000 3.000
NXN C11 C8 C10 120.000 3.000
NXN CL4 C8 C10 120.000 3.000
NXN C8 C10 O18 120.000 3.000
NXN C8 C10 C6 120.000 3.000
NXN O18 C10 C6 120.000 3.000
NXN C10 O18 C9 120.000 3.000
NXN O18 C9 H91 109.470 3.000
NXN O18 C9 H92 109.470 3.000
NXN O18 C9 C12 109.470 3.000
NXN H91 C9 H92 107.900 3.000
NXN H91 C9 C12 109.470 3.000
NXN H92 C9 C12 109.470 3.000
NXN C9 C12 O17 120.500 3.000
NXN C9 C12 N1 116.500 3.000
NXN O17 C12 N1 123.000 3.000
NXN C12 N1 H1 120.000 3.000
NXN C12 N1 C14 121.500 3.000
NXN H1 N1 C14 118.500 3.000
NXN N1 C14 H141 109.470 3.000
NXN N1 C14 H142 109.470 3.000
NXN N1 C14 C15 112.000 3.000
NXN H141 C14 H142 107.900 3.000
NXN H141 C14 C15 109.470 3.000
NXN H142 C14 C15 109.470 3.000
NXN C14 C15 H151 109.470 3.000
NXN C14 C15 H152 109.470 3.000
NXN C14 C15 S19 109.470 3.000
NXN H151 C15 H152 107.900 3.000
NXN H151 C15 S19 109.470 3.000
NXN H152 C15 S19 109.470 3.000
NXN C15 S19 H19 96.000 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
NXN CONST_1 CL3 C16 C5 C6 180.000 0.000 0
NXN CONST_2 C16 C5 C6 C10 0.000 0.000 0
NXN CONST_3 CL3 C16 C11 C8 180.000 0.000 0
NXN CONST_4 C16 C11 C8 C10 0.000 0.000 0
NXN CONST_5 C11 C8 C10 O18 180.000 0.000 0
NXN CONST_6 C8 C10 C6 C5 0.000 0.000 0
NXN var_1 C8 C10 O18 C9 179.737 20.000 1
NXN var_2 C10 O18 C9 C12 179.999 20.000 1
NXN var_3 O18 C9 C12 N1 -179.972 20.000 3
NXN CONST_7 C9 C12 N1 C14 180.000 0.000 0
NXN var_4 C12 N1 C14 C15 -179.991 20.000 3
NXN var_5 N1 C14 C15 S19 179.967 20.000 3
NXN var_6 C14 C15 S19 H19 179.959 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
NXN plan-1 C12 0.020
NXN plan-1 O17 0.020
NXN plan-1 N1 0.020
NXN plan-1 C9 0.020
NXN plan-1 H1 0.020
NXN plan-2 N1 0.020
NXN plan-2 C12 0.020
NXN plan-2 C14 0.020
NXN plan-2 H1 0.020
NXN plan-3 C10 0.020
NXN plan-3 O18 0.020
NXN plan-3 C6 0.020
NXN plan-3 C8 0.020
NXN plan-3 C5 0.020
NXN plan-3 C11 0.020
NXN plan-3 C16 0.020
NXN plan-3 H6 0.020
NXN plan-3 H5 0.020
NXN plan-3 CL4 0.020
NXN plan-3 H11 0.020
NXN plan-3 CL3 0.020
# ------------------------------------------------------
|
