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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
OMN OMN '"4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-' non-polymer 27 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OMN
#
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
OMN F4 F F 0.000 0.000 0.000 0.000
OMN C12 C CR6 0.000 -0.284 0.882 0.984
OMN C11 C CR16 0.000 0.704 1.262 1.875
OMN H11 H H 0.000 1.702 0.852 1.783
OMN C10 C CR6 0.000 0.421 2.164 2.883
OMN CL1 CL CL 0.000 1.664 2.630 4.002
OMN C8 C CR6 0.000 -0.865 2.701 3.003
OMN C9 C C 0.000 -1.167 3.662 4.080
OMN O2 O OC -0.500 -0.272 3.999 4.886
OMN O1 O OC -0.500 -2.318 4.141 4.187
OMN C7 C CR16 0.000 -1.861 2.323 2.102
OMN H7 H H 0.000 -2.859 2.736 2.191
OMN C6 C CR6 0.000 -1.571 1.417 1.091
OMN C2 C CR5 0.000 -2.626 1.011 0.130
OMN N2 N NRD5 0.000 -3.532 1.802 -0.404
OMN C3 C CR5 0.000 -2.834 -0.288 -0.373
OMN BR1 BR BR 0.000 -1.820 -1.825 0.058
OMN C4 C CR5 0.000 -3.892 -0.242 -1.213
OMN C5 C CT 0.000 -4.468 -1.407 -1.978
OMN F3 F F 0.000 -5.839 -1.207 -2.167
OMN F2 F F 0.000 -4.263 -2.586 -1.254
OMN F1 F F 0.000 -3.834 -1.507 -3.221
OMN N1 N NR5 0.000 -4.336 1.033 -1.254
OMN C1 C CH3 0.000 -5.467 1.524 -2.046
OMN H13 H H 0.000 -6.173 0.746 -2.164
OMN H12 H H 0.000 -5.915 2.340 -1.544
OMN H11A H H 0.000 -5.119 1.836 -2.994
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
OMN F4 n/a C12 START
OMN C12 F4 C6 .
OMN C11 C12 C10 .
OMN H11 C11 . .
OMN C10 C11 C8 .
OMN CL1 C10 . .
OMN C8 C10 C7 .
OMN C9 C8 O1 .
OMN O2 C9 . .
OMN O1 C9 . .
OMN C7 C8 H7 .
OMN H7 C7 . .
OMN C6 C12 C2 .
OMN C2 C6 C3 .
OMN N2 C2 . .
OMN C3 C2 C4 .
OMN BR1 C3 . .
OMN C4 C3 N1 .
OMN C5 C4 F1 .
OMN F3 C5 . .
OMN F2 C5 . .
OMN F1 C5 . .
OMN N1 C4 C1 .
OMN C1 N1 H11A .
OMN H13 C1 . .
OMN H12 C1 . .
OMN H11A C1 . END
OMN N1 N2 . ADD
OMN C6 C7 . 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
OMN C1 N1 single 1.485 0.020
OMN H11A C1 single 1.059 0.020
OMN H12 C1 single 1.059 0.020
OMN H13 C1 single 1.059 0.020
OMN N1 N2 single 1.402 0.020
OMN N1 C4 single 1.337 0.020
OMN N2 C2 double 1.350 0.020
OMN C3 C2 single 1.490 0.020
OMN C2 C6 single 1.490 0.020
OMN BR1 C3 single 1.995 0.020
OMN C4 C3 double 1.490 0.020
OMN C5 C4 single 1.500 0.020
OMN F1 C5 single 1.320 0.020
OMN F2 C5 single 1.320 0.020
OMN F3 C5 single 1.320 0.020
OMN C6 C7 double 1.390 0.020
OMN C6 C12 single 1.487 0.020
OMN C7 C8 single 1.390 0.020
OMN H7 C7 single 1.083 0.020
OMN C9 C8 single 1.500 0.020
OMN C8 C10 double 1.487 0.020
OMN O1 C9 deloc 1.250 0.020
OMN O2 C9 deloc 1.250 0.020
OMN CL1 C10 single 1.795 0.020
OMN C10 C11 single 1.390 0.020
OMN C11 C12 double 1.390 0.020
OMN H11 C11 single 1.083 0.020
OMN C12 F4 single 1.345 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
OMN F4 C12 C11 120.000 3.000
OMN F4 C12 C6 120.000 3.000
OMN C11 C12 C6 120.000 3.000
OMN C12 C11 H11 120.000 3.000
OMN C12 C11 C10 120.000 3.000
OMN H11 C11 C10 120.000 3.000
OMN C11 C10 CL1 120.000 3.000
OMN C11 C10 C8 120.000 3.000
OMN CL1 C10 C8 120.000 3.000
OMN C10 C8 C9 120.000 3.000
OMN C10 C8 C7 120.000 3.000
OMN C9 C8 C7 120.000 3.000
OMN C8 C9 O2 120.000 3.000
OMN C8 C9 O1 120.000 3.000
OMN O2 C9 O1 123.000 3.000
OMN C8 C7 H7 120.000 3.000
OMN C8 C7 C6 120.000 3.000
OMN H7 C7 C6 120.000 3.000
OMN C12 C6 C2 120.000 3.000
OMN C12 C6 C7 120.000 3.000
OMN C2 C6 C7 120.000 3.000
OMN C6 C2 N2 126.000 3.000
OMN C6 C2 C3 126.000 3.000
OMN N2 C2 C3 108.000 3.000
OMN C2 N2 N1 108.000 3.000
OMN C2 C3 BR1 108.000 3.000
OMN C2 C3 C4 108.000 3.000
OMN BR1 C3 C4 108.000 3.000
OMN C3 C4 C5 126.000 3.000
OMN C3 C4 N1 108.000 3.000
OMN C5 C4 N1 108.000 3.000
OMN C4 C5 F3 109.500 3.000
OMN C4 C5 F2 109.500 3.000
OMN C4 C5 F1 109.500 3.000
OMN F3 C5 F2 109.470 3.000
OMN F3 C5 F1 109.470 3.000
OMN F2 C5 F1 109.470 3.000
OMN C4 N1 C1 126.000 3.000
OMN C4 N1 N2 108.000 3.000
OMN C1 N1 N2 108.000 3.000
OMN N1 C1 H13 109.470 3.000
OMN N1 C1 H12 109.470 3.000
OMN N1 C1 H11A 109.470 3.000
OMN H13 C1 H12 109.470 3.000
OMN H13 C1 H11A 109.470 3.000
OMN H12 C1 H11A 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
OMN CONST_1 F4 C12 C11 C10 180.000 0.000 0
OMN CONST_2 C12 C11 C10 C8 0.000 0.000 0
OMN CONST_3 C11 C10 C8 C7 0.000 0.000 0
OMN var_1 C10 C8 C9 O1 -179.976 20.000 1
OMN CONST_4 C10 C8 C7 C6 0.000 0.000 0
OMN CONST_5 F4 C12 C6 C2 0.000 0.000 0
OMN CONST_6 C12 C6 C7 C8 0.000 0.000 0
OMN var_2 C12 C6 C2 C3 39.680 20.000 1
OMN CONST_7 C6 C2 N2 N1 180.000 0.000 0
OMN CONST_8 C6 C2 C3 C4 180.000 0.000 0
OMN CONST_9 C2 C3 C4 N1 0.000 0.000 0
OMN var_3 C3 C4 C5 F1 -90.000 20.000 1
OMN CONST_10 C3 C4 N1 C1 180.000 0.000 0
OMN CONST_11 C4 N1 N2 C2 0.000 0.000 0
OMN var_4 C4 N1 C1 H11A -90.333 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
OMN chir_01 C5 C4 F1 F2 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
OMN plan-1 N1 0.020
OMN plan-1 C1 0.020
OMN plan-1 N2 0.020
OMN plan-1 C4 0.020
OMN plan-1 C2 0.020
OMN plan-1 C3 0.020
OMN plan-1 C6 0.020
OMN plan-1 BR1 0.020
OMN plan-1 C5 0.020
OMN plan-2 C6 0.020
OMN plan-2 C2 0.020
OMN plan-2 C7 0.020
OMN plan-2 C12 0.020
OMN plan-2 C8 0.020
OMN plan-2 C10 0.020
OMN plan-2 C11 0.020
OMN plan-2 H7 0.020
OMN plan-2 C9 0.020
OMN plan-2 CL1 0.020
OMN plan-2 H11 0.020
OMN plan-2 F4 0.020
OMN plan-3 C9 0.020
OMN plan-3 C8 0.020
OMN plan-3 O1 0.020
OMN plan-3 O2 0.020
# ------------------------------------------------------
|
