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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
NW1 NW1 '6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRI' non-polymer 35 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NW1
#
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
NW1 O8 O O 0.000 0.000 0.000 0.000
NW1 N7 N N 0.000 0.102 -0.032 -1.213
NW1 C5 C CR6 0.000 -0.983 -0.025 -1.970
NW1 C4 C CR6 0.000 -0.907 -0.203 -3.431
NW1 N9 N NH2 0.000 0.300 -0.383 -4.059
NW1 H9N2 H H 0.000 1.164 -0.320 -3.535
NW1 H9N3 H H 0.000 0.335 -0.581 -5.052
NW1 N3 N NRD6 0.000 -2.040 -0.182 -4.118
NW1 C2 C CR6 0.000 -3.210 -0.007 -3.523
NW1 N2 N NH2 0.000 -4.338 0.001 -4.308
NW1 H21 H H 0.000 -5.252 0.131 -3.889
NW1 H22 H H 0.000 -4.264 -0.123 -5.311
NW1 N1 N NRD6 0.000 -3.358 0.163 -2.217
NW1 C6 C CR6 0.000 -2.323 0.162 -1.394
NW1 O6 O O2 0.000 -2.491 0.335 -0.066
NW1 C1 C CH2 0.000 -3.893 0.486 0.158
NW1 H12 H H 0.000 -4.415 -0.409 -0.188
NW1 H11 H H 0.000 -4.258 1.354 -0.396
NW1 C3 C CH1 0.000 -4.154 0.685 1.652
NW1 H3 H H 0.000 -3.629 1.586 1.998
NW1 C7 C CH2 0.000 -3.644 -0.531 2.425
NW1 H72 H H 0.000 -2.572 -0.647 2.254
NW1 H71 H H 0.000 -4.166 -1.426 2.080
NW1 C8 C CH2 0.000 -3.905 -0.331 3.919
NW1 H82 H H 0.000 -3.382 0.564 4.263
NW1 H81 H H 0.000 -3.539 -1.200 4.471
NW1 C9 C CH2 0.000 -5.407 -0.170 4.158
NW1 H92 H H 0.000 -5.593 -0.028 5.225
NW1 H91 H H 0.000 -5.929 -1.066 3.815
NW1 C10 C CH2 0.000 -5.917 1.046 3.385
NW1 H102 H H 0.000 -5.396 1.941 3.730
NW1 H101 H H 0.000 -6.990 1.162 3.556
NW1 C11 C CH2 0.000 -5.657 0.847 1.890
NW1 H111 H H 0.000 -6.023 1.715 1.339
NW1 H112 H H 0.000 -6.179 -0.048 1.547
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
NW1 O8 n/a N7 START
NW1 N7 O8 C5 .
NW1 C5 N7 C6 .
NW1 C4 C5 N3 .
NW1 N9 C4 H9N3 .
NW1 H9N2 N9 . .
NW1 H9N3 N9 . .
NW1 N3 C4 C2 .
NW1 C2 N3 N1 .
NW1 N2 C2 H22 .
NW1 H21 N2 . .
NW1 H22 N2 . .
NW1 N1 C2 . .
NW1 C6 C5 O6 .
NW1 O6 C6 C1 .
NW1 C1 O6 C3 .
NW1 H12 C1 . .
NW1 H11 C1 . .
NW1 C3 C1 C7 .
NW1 H3 C3 . .
NW1 C7 C3 C8 .
NW1 H72 C7 . .
NW1 H71 C7 . .
NW1 C8 C7 C9 .
NW1 H82 C8 . .
NW1 H81 C8 . .
NW1 C9 C8 C10 .
NW1 H92 C9 . .
NW1 H91 C9 . .
NW1 C10 C9 C11 .
NW1 H102 C10 . .
NW1 H101 C10 . .
NW1 C11 C10 H112 .
NW1 H111 C11 . .
NW1 H112 C11 . END
NW1 N1 C6 . ADD
NW1 C3 C11 . 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
NW1 N1 C6 double 1.350 0.020
NW1 N1 C2 single 1.350 0.020
NW1 O6 C6 single 1.370 0.020
NW1 C6 C5 single 1.487 0.020
NW1 C1 O6 single 1.426 0.020
NW1 C3 C1 single 1.524 0.020
NW1 H12 C1 single 1.092 0.020
NW1 H11 C1 single 1.092 0.020
NW1 C3 C11 single 1.524 0.020
NW1 C7 C3 single 1.524 0.020
NW1 H3 C3 single 1.099 0.020
NW1 C11 C10 single 1.524 0.020
NW1 H112 C11 single 1.092 0.020
NW1 H111 C11 single 1.092 0.020
NW1 C10 C9 single 1.524 0.020
NW1 H102 C10 single 1.092 0.020
NW1 H101 C10 single 1.092 0.020
NW1 C9 C8 single 1.524 0.020
NW1 H92 C9 single 1.092 0.020
NW1 H91 C9 single 1.092 0.020
NW1 C8 C7 single 1.524 0.020
NW1 H82 C8 single 1.092 0.020
NW1 H81 C8 single 1.092 0.020
NW1 H72 C7 single 1.092 0.020
NW1 H71 C7 single 1.092 0.020
NW1 C5 N7 single 1.400 0.020
NW1 C4 C5 double 1.487 0.020
NW1 N7 O8 double 1.220 0.020
NW1 N9 C4 single 1.355 0.020
NW1 N3 C4 single 1.350 0.020
NW1 H9N3 N9 single 1.010 0.020
NW1 H9N2 N9 single 1.010 0.020
NW1 C2 N3 double 1.350 0.020
NW1 N2 C2 single 1.355 0.020
NW1 H22 N2 single 1.010 0.020
NW1 H21 N2 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
NW1 O8 N7 C5 120.000 3.000
NW1 N7 C5 C4 120.000 3.000
NW1 N7 C5 C6 120.000 3.000
NW1 C4 C5 C6 120.000 3.000
NW1 C5 C4 N9 120.000 3.000
NW1 C5 C4 N3 120.000 3.000
NW1 N9 C4 N3 120.000 3.000
NW1 C4 N9 H9N2 120.000 3.000
NW1 C4 N9 H9N3 120.000 3.000
NW1 H9N2 N9 H9N3 120.000 3.000
NW1 C4 N3 C2 120.000 3.000
NW1 N3 C2 N2 120.000 3.000
NW1 N3 C2 N1 120.000 3.000
NW1 N2 C2 N1 120.000 3.000
NW1 C2 N2 H21 120.000 3.000
NW1 C2 N2 H22 120.000 3.000
NW1 H21 N2 H22 120.000 3.000
NW1 C2 N1 C6 120.000 3.000
NW1 C5 C6 O6 120.000 3.000
NW1 C5 C6 N1 120.000 3.000
NW1 O6 C6 N1 120.000 3.000
NW1 C6 O6 C1 120.000 3.000
NW1 O6 C1 H12 109.470 3.000
NW1 O6 C1 H11 109.470 3.000
NW1 O6 C1 C3 109.470 3.000
NW1 H12 C1 H11 107.900 3.000
NW1 H12 C1 C3 109.470 3.000
NW1 H11 C1 C3 109.470 3.000
NW1 C1 C3 H3 108.340 3.000
NW1 C1 C3 C7 109.470 3.000
NW1 C1 C3 C11 109.470 3.000
NW1 H3 C3 C7 108.340 3.000
NW1 H3 C3 C11 108.340 3.000
NW1 C7 C3 C11 109.470 3.000
NW1 C3 C7 H72 109.470 3.000
NW1 C3 C7 H71 109.470 3.000
NW1 C3 C7 C8 111.000 3.000
NW1 H72 C7 H71 107.900 3.000
NW1 H72 C7 C8 109.470 3.000
NW1 H71 C7 C8 109.470 3.000
NW1 C7 C8 H82 109.470 3.000
NW1 C7 C8 H81 109.470 3.000
NW1 C7 C8 C9 111.000 3.000
NW1 H82 C8 H81 107.900 3.000
NW1 H82 C8 C9 109.470 3.000
NW1 H81 C8 C9 109.470 3.000
NW1 C8 C9 H92 109.470 3.000
NW1 C8 C9 H91 109.470 3.000
NW1 C8 C9 C10 111.000 3.000
NW1 H92 C9 H91 107.900 3.000
NW1 H92 C9 C10 109.470 3.000
NW1 H91 C9 C10 109.470 3.000
NW1 C9 C10 H102 109.470 3.000
NW1 C9 C10 H101 109.470 3.000
NW1 C9 C10 C11 111.000 3.000
NW1 H102 C10 H101 107.900 3.000
NW1 H102 C10 C11 109.470 3.000
NW1 H101 C10 C11 109.470 3.000
NW1 C10 C11 H111 109.470 3.000
NW1 C10 C11 H112 109.470 3.000
NW1 C10 C11 C3 111.000 3.000
NW1 H111 C11 H112 107.900 3.000
NW1 H111 C11 C3 109.470 3.000
NW1 H112 C11 C3 109.470 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
NW1 var_1 O8 N7 C5 C6 6.460 20.000 1
NW1 CONST_1 N7 C5 C4 N3 180.000 0.000 0
NW1 CONST_2 C5 C4 N9 H9N3 174.898 0.000 0
NW1 CONST_3 C5 C4 N3 C2 0.000 0.000 0
NW1 CONST_4 C4 N3 C2 N1 0.000 0.000 0
NW1 CONST_5 N3 C2 N2 H22 -0.009 0.000 0
NW1 CONST_6 N3 C2 N1 C6 0.000 0.000 0
NW1 CONST_7 C2 N1 C6 C5 0.000 0.000 0
NW1 CONST_8 N7 C5 C6 O6 0.000 0.000 0
NW1 var_2 C5 C6 O6 C1 179.986 20.000 1
NW1 var_3 C6 O6 C1 C3 179.961 20.000 1
NW1 var_4 O6 C1 C3 C7 -60.026 20.000 3
NW1 var_5 C1 C3 C11 C10 180.000 20.000 3
NW1 var_6 C1 C3 C7 C8 180.000 20.000 3
NW1 var_7 C3 C7 C8 C9 60.000 20.000 3
NW1 var_8 C7 C8 C9 C10 -60.000 20.000 3
NW1 var_9 C8 C9 C10 C11 60.000 20.000 3
NW1 var_10 C9 C10 C11 C3 -60.000 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
NW1 chir_01 C3 C1 C11 C7 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
NW1 plan-1 N1 0.020
NW1 plan-1 C6 0.020
NW1 plan-1 C2 0.020
NW1 plan-1 C5 0.020
NW1 plan-1 C4 0.020
NW1 plan-1 N3 0.020
NW1 plan-1 O6 0.020
NW1 plan-1 N7 0.020
NW1 plan-1 N9 0.020
NW1 plan-1 N2 0.020
NW1 plan-1 H9N2 0.020
NW1 plan-1 H9N3 0.020
NW1 plan-1 H21 0.020
NW1 plan-1 H22 0.020
NW1 plan-2 N7 0.020
NW1 plan-2 C5 0.020
NW1 plan-2 O8 0.020
NW1 plan-3 N9 0.020
NW1 plan-3 C4 0.020
NW1 plan-3 H9N3 0.020
NW1 plan-3 H9N2 0.020
NW1 plan-4 N2 0.020
NW1 plan-4 C2 0.020
NW1 plan-4 H22 0.020
NW1 plan-4 H21 0.020
# ------------------------------------------------------
|
