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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
OBZ OBZ 'O-benzylhydroxylamine ' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OBZ
#
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
OBZ N1 N NH2 0.000 0.000 0.000 0.000
OBZ HN1 H H 0.000 0.353 -0.002 0.973
OBZ HN1A H H 0.000 0.728 0.001 -0.736
OBZ O2 O O2 0.000 -1.429 0.001 -0.313
OBZ C3 C CH2 0.000 -2.277 -0.002 0.837
OBZ H3 H H 0.000 -2.077 0.888 1.437
OBZ H3A H H 0.000 -2.077 -0.894 1.434
OBZ C4 C CR6 0.000 -3.719 -0.001 0.399
OBZ C5 C CR16 0.000 -4.381 1.196 0.204
OBZ H5 H H 0.000 -3.865 2.134 0.370
OBZ C6 C CR16 0.000 -5.703 1.197 -0.201
OBZ H6 H H 0.000 -6.220 2.136 -0.359
OBZ C7 C CR16 0.000 -6.363 0.001 -0.405
OBZ H7 H H 0.000 -7.399 0.001 -0.721
OBZ C8 C CR16 0.000 -5.702 -1.197 -0.206
OBZ H8 H H 0.000 -6.221 -2.134 -0.365
OBZ C9 C CR16 0.000 -4.380 -1.198 0.195
OBZ H9 H H 0.000 -3.861 -2.136 0.351
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
OBZ N1 n/a O2 START
OBZ HN1 N1 . .
OBZ HN1A N1 . .
OBZ O2 N1 C3 .
OBZ C3 O2 C4 .
OBZ H3 C3 . .
OBZ H3A C3 . .
OBZ C4 C3 C5 .
OBZ C5 C4 C6 .
OBZ H5 C5 . .
OBZ C6 C5 C7 .
OBZ H6 C6 . .
OBZ C7 C6 C8 .
OBZ H7 C7 . .
OBZ C8 C7 C9 .
OBZ H8 C8 . .
OBZ C9 C8 H9 .
OBZ H9 C9 . END
OBZ C4 C9 . 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
OBZ C3 O2 single 1.426 0.020
OBZ C4 C3 single 1.511 0.020
OBZ C4 C9 double 1.390 0.020
OBZ C5 C4 single 1.390 0.020
OBZ C9 C8 single 1.390 0.020
OBZ C8 C7 double 1.390 0.020
OBZ C7 C6 single 1.390 0.020
OBZ C6 C5 double 1.390 0.020
OBZ O2 N1 single 1.335 0.020
OBZ H3 C3 single 1.092 0.020
OBZ H3A C3 single 1.092 0.020
OBZ H9 C9 single 1.083 0.020
OBZ H8 C8 single 1.083 0.020
OBZ H7 C7 single 1.083 0.020
OBZ H6 C6 single 1.083 0.020
OBZ H5 C5 single 1.083 0.020
OBZ HN1 N1 single 1.010 0.020
OBZ HN1A N1 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
OBZ HN1 N1 HN1A 120.000 3.000
OBZ HN1 N1 O2 120.000 3.000
OBZ HN1A N1 O2 120.000 3.000
OBZ N1 O2 C3 120.000 3.000
OBZ O2 C3 H3 109.470 3.000
OBZ O2 C3 H3A 109.470 3.000
OBZ O2 C3 C4 109.470 3.000
OBZ H3 C3 H3A 107.900 3.000
OBZ H3 C3 C4 109.470 3.000
OBZ H3A C3 C4 109.470 3.000
OBZ C3 C4 C5 120.000 3.000
OBZ C3 C4 C9 120.000 3.000
OBZ C5 C4 C9 120.000 3.000
OBZ C4 C5 H5 120.000 3.000
OBZ C4 C5 C6 120.000 3.000
OBZ H5 C5 C6 120.000 3.000
OBZ C5 C6 H6 120.000 3.000
OBZ C5 C6 C7 120.000 3.000
OBZ H6 C6 C7 120.000 3.000
OBZ C6 C7 H7 120.000 3.000
OBZ C6 C7 C8 120.000 3.000
OBZ H7 C7 C8 120.000 3.000
OBZ C7 C8 H8 120.000 3.000
OBZ C7 C8 C9 120.000 3.000
OBZ H8 C8 C9 120.000 3.000
OBZ C8 C9 H9 120.000 3.000
OBZ C8 C9 C4 120.000 3.000
OBZ H9 C9 C4 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
OBZ var_1 HN1A N1 O2 C3 179.975 20.000 1
OBZ var_2 N1 O2 C3 C4 -179.994 20.000 1
OBZ var_3 O2 C3 C4 C5 -90.212 20.000 2
OBZ CONST_1 C3 C4 C9 C8 180.000 0.000 0
OBZ CONST_2 C3 C4 C5 C6 180.000 0.000 0
OBZ CONST_3 C4 C5 C6 C7 0.000 0.000 0
OBZ CONST_4 C5 C6 C7 C8 0.000 0.000 0
OBZ CONST_5 C6 C7 C8 C9 0.000 0.000 0
OBZ CONST_6 C7 C8 C9 C4 0.000 0.000 0
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
OBZ plan-1 C4 0.020
OBZ plan-1 C3 0.020
OBZ plan-1 C9 0.020
OBZ plan-1 C5 0.020
OBZ plan-1 C8 0.020
OBZ plan-1 C7 0.020
OBZ plan-1 C6 0.020
OBZ plan-1 H9 0.020
OBZ plan-1 H8 0.020
OBZ plan-1 H7 0.020
OBZ plan-1 H6 0.020
OBZ plan-1 H5 0.020
OBZ plan-2 N1 0.020
OBZ plan-2 O2 0.020
OBZ plan-2 HN1 0.020
OBZ plan-2 HN1A 0.020
# ------------------------------------------------------
|
