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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
VRV VRV '6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-' non-polymer 34 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VRV
#
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
VRV BR23 BR BR 0.000 0.000 0.000 0.000
VRV C6 C CR6 0.000 -1.615 -0.767 -0.611
VRV C1 C CR16 0.000 -1.751 -1.132 -1.950
VRV H1 H H 0.000 -0.931 -0.976 -2.640
VRV C5 C CR16 0.000 -2.673 -0.968 0.277
VRV H5 H H 0.000 -2.566 -0.685 1.316
VRV C4 C CR6 0.000 -3.870 -1.535 -0.171
VRV C3 C CR6 0.000 -4.000 -1.900 -1.514
VRV O22 O OH1 0.000 -5.153 -2.456 -1.982
VRV HO22 H H 0.000 -5.739 -2.657 -1.239
VRV C2 C CR16 0.000 -2.943 -1.698 -2.402
VRV H2 H H 0.000 -3.047 -1.981 -3.442
VRV C7 C CR6 0.000 -4.940 -1.730 0.759
VRV C12 C CR16 0.000 -5.865 -0.782 0.967
VRV H12 H H 0.000 -5.803 0.150 0.420
VRV C11 C CR6 0.000 -6.953 -0.985 1.919
VRV C10 C CR6 0.000 -7.032 -2.149 2.608
VRV C19 C CSP 0.000 -8.063 -2.426 3.556
VRV N20 N NS 0.000 -8.902 -2.651 4.326
VRV C9 C CR6 0.000 -5.992 -3.214 2.377
VRV O21 O O 0.000 -6.034 -4.283 2.985
VRV N8 N NR16 0.000 -5.008 -2.916 1.453
VRV HN8 H H 0.000 -4.275 -3.631 1.271
VRV C13 C CR6 0.000 -7.944 0.036 2.133
VRV C18 C CR16 0.000 -7.738 0.999 3.115
VRV H18 H H 0.000 -6.837 0.981 3.715
VRV C17 C CR16 0.000 -8.698 1.989 3.324
VRV H17 H H 0.000 -8.543 2.742 4.087
VRV C16 C CR16 0.000 -9.858 2.010 2.549
VRV H16 H H 0.000 -10.604 2.779 2.711
VRV C15 C CR16 0.000 -10.058 1.041 1.566
VRV H15 H H 0.000 -10.958 1.057 0.964
VRV C14 C CR16 0.000 -9.098 0.051 1.357
VRV H14 H H 0.000 -9.250 -0.703 0.595
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
VRV BR23 n/a C6 START
VRV C6 BR23 C5 .
VRV C1 C6 H1 .
VRV H1 C1 . .
VRV C5 C6 C4 .
VRV H5 C5 . .
VRV C4 C5 C7 .
VRV C3 C4 C2 .
VRV O22 C3 HO22 .
VRV HO22 O22 . .
VRV C2 C3 H2 .
VRV H2 C2 . .
VRV C7 C4 C12 .
VRV C12 C7 C11 .
VRV H12 C12 . .
VRV C11 C12 C13 .
VRV C10 C11 C9 .
VRV C19 C10 N20 .
VRV N20 C19 . .
VRV C9 C10 N8 .
VRV O21 C9 . .
VRV N8 C9 HN8 .
VRV HN8 N8 . .
VRV C13 C11 C18 .
VRV C18 C13 C17 .
VRV H18 C18 . .
VRV C17 C18 C16 .
VRV H17 C17 . .
VRV C16 C17 C15 .
VRV H16 C16 . .
VRV C15 C16 C14 .
VRV H15 C15 . .
VRV C14 C15 H14 .
VRV H14 C14 . END
VRV C1 C2 . ADD
VRV C7 N8 . ADD
VRV C13 C14 . 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
VRV C1 C6 single 1.390 0.020
VRV C1 C2 double 1.390 0.020
VRV H1 C1 single 1.083 0.020
VRV C2 C3 single 1.390 0.020
VRV H2 C2 single 1.083 0.020
VRV C3 C4 double 1.487 0.020
VRV O22 C3 single 1.362 0.020
VRV C4 C5 single 1.390 0.020
VRV C7 C4 single 1.487 0.020
VRV C5 C6 double 1.390 0.020
VRV H5 C5 single 1.083 0.020
VRV C6 BR23 single 1.890 0.020
VRV C12 C7 double 1.390 0.020
VRV C7 N8 single 1.337 0.020
VRV N8 C9 single 1.337 0.020
VRV HN8 N8 single 1.040 0.020
VRV C9 C10 single 1.487 0.020
VRV O21 C9 double 1.250 0.020
VRV C10 C11 double 1.487 0.020
VRV C19 C10 single 1.285 0.020
VRV C13 C11 single 1.487 0.020
VRV C11 C12 single 1.390 0.020
VRV H12 C12 single 1.083 0.020
VRV C18 C13 double 1.390 0.020
VRV C13 C14 single 1.390 0.020
VRV C14 C15 double 1.390 0.020
VRV H14 C14 single 1.083 0.020
VRV C15 C16 single 1.390 0.020
VRV H15 C15 single 1.083 0.020
VRV C16 C17 double 1.390 0.020
VRV H16 C16 single 1.083 0.020
VRV C17 C18 single 1.390 0.020
VRV H17 C17 single 1.083 0.020
VRV H18 C18 single 1.083 0.020
VRV N20 C19 triple 1.158 0.020
VRV HO22 O22 single 0.967 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
VRV BR23 C6 C1 120.000 3.000
VRV BR23 C6 C5 120.000 3.000
VRV C1 C6 C5 120.000 3.000
VRV C6 C1 H1 120.000 3.000
VRV C6 C1 C2 120.000 3.000
VRV H1 C1 C2 120.000 3.000
VRV C6 C5 H5 120.000 3.000
VRV C6 C5 C4 120.000 3.000
VRV H5 C5 C4 120.000 3.000
VRV C5 C4 C3 120.000 3.000
VRV C5 C4 C7 120.000 3.000
VRV C3 C4 C7 120.000 3.000
VRV C4 C3 O22 120.000 3.000
VRV C4 C3 C2 120.000 3.000
VRV O22 C3 C2 120.000 3.000
VRV C3 O22 HO22 109.470 3.000
VRV C3 C2 H2 120.000 3.000
VRV C3 C2 C1 120.000 3.000
VRV H2 C2 C1 120.000 3.000
VRV C4 C7 C12 120.000 3.000
VRV C4 C7 N8 120.000 3.000
VRV C12 C7 N8 120.000 3.000
VRV C7 C12 H12 120.000 3.000
VRV C7 C12 C11 120.000 3.000
VRV H12 C12 C11 120.000 3.000
VRV C12 C11 C10 120.000 3.000
VRV C12 C11 C13 120.000 3.000
VRV C10 C11 C13 120.000 3.000
VRV C11 C10 C19 120.000 3.000
VRV C11 C10 C9 120.000 3.000
VRV C19 C10 C9 120.000 3.000
VRV C10 C19 N20 180.000 3.000
VRV C10 C9 O21 120.000 3.000
VRV C10 C9 N8 120.000 3.000
VRV O21 C9 N8 120.000 3.000
VRV C9 N8 HN8 120.000 3.000
VRV C9 N8 C7 120.000 3.000
VRV HN8 N8 C7 120.000 3.000
VRV C11 C13 C18 120.000 3.000
VRV C11 C13 C14 120.000 3.000
VRV C18 C13 C14 120.000 3.000
VRV C13 C18 H18 120.000 3.000
VRV C13 C18 C17 120.000 3.000
VRV H18 C18 C17 120.000 3.000
VRV C18 C17 H17 120.000 3.000
VRV C18 C17 C16 120.000 3.000
VRV H17 C17 C16 120.000 3.000
VRV C17 C16 H16 120.000 3.000
VRV C17 C16 C15 120.000 3.000
VRV H16 C16 C15 120.000 3.000
VRV C16 C15 H15 120.000 3.000
VRV C16 C15 C14 120.000 3.000
VRV H15 C15 C14 120.000 3.000
VRV C15 C14 H14 120.000 3.000
VRV C15 C14 C13 120.000 3.000
VRV H14 C14 C13 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
VRV CONST_1 BR23 C6 C1 C2 180.000 0.000 0
VRV CONST_2 C6 C1 C2 C3 0.000 0.000 0
VRV CONST_3 BR23 C6 C5 C4 180.000 0.000 0
VRV CONST_4 C6 C5 C4 C7 180.000 0.000 0
VRV CONST_5 C5 C4 C3 C2 0.000 0.000 0
VRV var_1 C4 C3 O22 HO22 -8.507 20.000 1
VRV CONST_6 C4 C3 C2 C1 0.000 0.000 0
VRV CONST_7 C5 C4 C7 C12 0.000 0.000 0
VRV CONST_8 C4 C7 N8 C9 180.000 0.000 0
VRV CONST_9 C4 C7 C12 C11 180.000 0.000 0
VRV CONST_10 C7 C12 C11 C13 180.000 0.000 0
VRV CONST_11 C12 C11 C10 C9 0.000 0.000 0
VRV var_2 C11 C10 C19 N20 2.434 20.000 1
VRV CONST_12 C11 C10 C9 N8 0.000 0.000 0
VRV CONST_13 C10 C9 N8 C7 0.000 0.000 0
VRV CONST_14 C12 C11 C13 C18 180.000 0.000 0
VRV CONST_15 C11 C13 C14 C15 180.000 0.000 0
VRV CONST_16 C11 C13 C18 C17 180.000 0.000 0
VRV CONST_17 C13 C18 C17 C16 0.000 0.000 0
VRV CONST_18 C18 C17 C16 C15 0.000 0.000 0
VRV CONST_19 C17 C16 C15 C14 0.000 0.000 0
VRV CONST_20 C16 C15 C14 C13 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
VRV plan-1 C1 0.020
VRV plan-1 C2 0.020
VRV plan-1 C6 0.020
VRV plan-1 H1 0.020
VRV plan-1 C3 0.020
VRV plan-1 C4 0.020
VRV plan-1 C5 0.020
VRV plan-1 H2 0.020
VRV plan-1 O22 0.020
VRV plan-1 C7 0.020
VRV plan-1 H5 0.020
VRV plan-1 BR23 0.020
VRV plan-2 C7 0.020
VRV plan-2 C4 0.020
VRV plan-2 N8 0.020
VRV plan-2 C12 0.020
VRV plan-2 C9 0.020
VRV plan-2 C10 0.020
VRV plan-2 C11 0.020
VRV plan-2 HN8 0.020
VRV plan-2 O21 0.020
VRV plan-2 C19 0.020
VRV plan-2 C13 0.020
VRV plan-2 H12 0.020
VRV plan-3 C13 0.020
VRV plan-3 C11 0.020
VRV plan-3 C14 0.020
VRV plan-3 C18 0.020
VRV plan-3 C15 0.020
VRV plan-3 C16 0.020
VRV plan-3 C17 0.020
VRV plan-3 H14 0.020
VRV plan-3 H15 0.020
VRV plan-3 H16 0.020
VRV plan-3 H17 0.020
VRV plan-3 H18 0.020
# ------------------------------------------------------
|
