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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
VC3 VC3 '3-(4-nitrophenyl)-1H-pyrazole ' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VC3
#
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
VC3 O8 O O 0.000 0.000 0.000 0.000
VC3 N1 N N 1.000 0.469 -0.924 -0.624
VC3 O7 O O -1.000 0.357 -0.953 -1.838
VC3 C5 C CR6 0.000 1.154 -2.017 0.088
VC3 C12 C CR16 0.000 1.459 -1.884 1.434
VC3 H12 H H 0.000 1.202 -0.976 1.966
VC3 C14 C CR16 0.000 2.094 -2.921 2.089
VC3 H14 H H 0.000 2.350 -2.825 3.137
VC3 C9 C CR6 0.000 2.406 -4.095 1.396
VC3 C13 C CR16 0.000 2.098 -4.217 0.040
VC3 H13 H H 0.000 2.351 -5.122 -0.498
VC3 C11 C CR16 0.000 1.468 -3.177 -0.609
VC3 H11 H H 0.000 1.219 -3.263 -1.659
VC3 C3 C CR5 0.000 3.104 -5.212 2.072
VC3 C6 C CR15 0.000 3.144 -6.550 1.637
VC3 H6 H H 0.000 2.651 -6.952 0.760
VC3 C10 C CR15 0.000 3.908 -7.243 2.508
VC3 H10 H H 0.000 4.139 -8.300 2.454
VC3 N4 N NR15 0.000 4.330 -6.386 3.458
VC3 H4 H H 0.000 4.929 -6.628 4.273
VC3 N2 N NRD5 0.000 3.828 -5.114 3.163
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
VC3 O8 n/a N1 START
VC3 N1 O8 C5 .
VC3 O7 N1 . .
VC3 C5 N1 C12 .
VC3 C12 C5 C14 .
VC3 H12 C12 . .
VC3 C14 C12 C9 .
VC3 H14 C14 . .
VC3 C9 C14 C3 .
VC3 C13 C9 C11 .
VC3 H13 C13 . .
VC3 C11 C13 H11 .
VC3 H11 C11 . .
VC3 C3 C9 C6 .
VC3 C6 C3 C10 .
VC3 H6 C6 . .
VC3 C10 C6 N4 .
VC3 H10 C10 . .
VC3 N4 C10 N2 .
VC3 H4 N4 . .
VC3 N2 N4 . END
VC3 N2 C3 . ADD
VC3 C5 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
VC3 C5 N1 single 1.400 0.020
VC3 O7 N1 single 1.400 0.020
VC3 N1 O8 double 1.220 0.020
VC3 N2 C3 double 1.350 0.020
VC3 N2 N4 single 1.402 0.020
VC3 C6 C3 single 1.387 0.020
VC3 C3 C9 single 1.490 0.020
VC3 N4 C10 single 1.350 0.020
VC3 C5 C11 single 1.390 0.020
VC3 C12 C5 double 1.390 0.020
VC3 C10 C6 double 1.380 0.020
VC3 C13 C9 single 1.390 0.020
VC3 C9 C14 double 1.390 0.020
VC3 C11 C13 double 1.390 0.020
VC3 C14 C12 single 1.390 0.020
VC3 H4 N4 single 1.040 0.020
VC3 H6 C6 single 1.083 0.020
VC3 H10 C10 single 1.083 0.020
VC3 H11 C11 single 1.083 0.020
VC3 H12 C12 single 1.083 0.020
VC3 H13 C13 single 1.083 0.020
VC3 H14 C14 single 1.083 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
VC3 O8 N1 O7 120.000 3.000
VC3 O8 N1 C5 120.000 3.000
VC3 O7 N1 C5 120.000 3.000
VC3 N1 C5 C12 120.000 3.000
VC3 N1 C5 C11 120.000 3.000
VC3 C12 C5 C11 120.000 3.000
VC3 C5 C12 H12 120.000 3.000
VC3 C5 C12 C14 120.000 3.000
VC3 H12 C12 C14 120.000 3.000
VC3 C12 C14 H14 120.000 3.000
VC3 C12 C14 C9 120.000 3.000
VC3 H14 C14 C9 120.000 3.000
VC3 C14 C9 C13 120.000 3.000
VC3 C14 C9 C3 120.000 3.000
VC3 C13 C9 C3 120.000 3.000
VC3 C9 C13 H13 120.000 3.000
VC3 C9 C13 C11 120.000 3.000
VC3 H13 C13 C11 120.000 3.000
VC3 C13 C11 H11 120.000 3.000
VC3 C13 C11 C5 120.000 3.000
VC3 H11 C11 C5 120.000 3.000
VC3 C9 C3 C6 126.000 3.000
VC3 C9 C3 N2 126.000 3.000
VC3 C6 C3 N2 108.000 3.000
VC3 C3 C6 H6 126.000 3.000
VC3 C3 C6 C10 108.000 3.000
VC3 H6 C6 C10 126.000 3.000
VC3 C6 C10 H10 126.000 3.000
VC3 C6 C10 N4 108.000 3.000
VC3 H10 C10 N4 126.000 3.000
VC3 C10 N4 H4 126.000 3.000
VC3 C10 N4 N2 108.000 3.000
VC3 H4 N4 N2 108.000 3.000
VC3 N4 N2 C3 108.000 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
VC3 var_1 O8 N1 C5 C12 -10.821 20.000 1
VC3 CONST_1 N1 C5 C11 C13 180.000 0.000 0
VC3 CONST_2 N1 C5 C12 C14 180.000 0.000 0
VC3 CONST_3 C5 C12 C14 C9 0.000 0.000 0
VC3 CONST_4 C12 C14 C9 C3 180.000 0.000 0
VC3 CONST_5 C14 C9 C13 C11 0.000 0.000 0
VC3 CONST_6 C9 C13 C11 C5 0.000 0.000 0
VC3 var_2 C14 C9 C3 C6 160.864 20.000 1
VC3 CONST_7 C9 C3 C6 C10 180.000 0.000 0
VC3 CONST_8 C3 C6 C10 N4 0.000 0.000 0
VC3 CONST_9 C6 C10 N4 N2 0.000 0.000 0
VC3 CONST_10 C10 N4 N2 C3 0.000 0.000 0
VC3 CONST_11 N4 N2 C3 C9 180.000 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
VC3 plan-1 N1 0.020
VC3 plan-1 C5 0.020
VC3 plan-1 O7 0.020
VC3 plan-1 O8 0.020
VC3 plan-2 N2 0.020
VC3 plan-2 C3 0.020
VC3 plan-2 N4 0.020
VC3 plan-2 C6 0.020
VC3 plan-2 C10 0.020
VC3 plan-2 C9 0.020
VC3 plan-2 H4 0.020
VC3 plan-2 H6 0.020
VC3 plan-2 H10 0.020
VC3 plan-3 C5 0.020
VC3 plan-3 N1 0.020
VC3 plan-3 C11 0.020
VC3 plan-3 C12 0.020
VC3 plan-3 C9 0.020
VC3 plan-3 C13 0.020
VC3 plan-3 C14 0.020
VC3 plan-3 C3 0.020
VC3 plan-3 H11 0.020
VC3 plan-3 H12 0.020
VC3 plan-3 H13 0.020
VC3 plan-3 H14 0.020
# ------------------------------------------------------
|
