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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
GVC GVC '1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1' non-polymer 23 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GVC
#
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
GVC OXT O OC -0.500 0.000 0.000 0.000
GVC C1 C C 0.000 -0.901 -0.695 0.520
GVC O5 O OC -0.500 -0.630 -1.809 1.021
GVC C35 C CR5 0.000 -2.193 -0.083 0.466
GVC N9 N NRD5 0.000 -2.404 1.141 -0.100
GVC C34 C CR5 0.000 -3.695 1.311 0.066
GVC C36 C CH3 0.000 -4.494 2.478 -0.357
GVC H363 H H 0.000 -3.922 3.065 -1.023
GVC H362 H H 0.000 -5.371 2.140 -0.839
GVC H361 H H 0.000 -4.750 3.048 0.495
GVC N8 N NR5 0.000 -4.228 0.229 0.706
GVC N10 N NRD5 0.000 -3.273 -0.681 0.973
GVC C30 C CR6 0.000 -5.547 0.019 1.066
GVC C29 C CR16 0.000 -6.055 -1.279 1.123
GVC H29 H H 0.000 -5.417 -2.122 0.886
GVC C28 C CR6 0.000 -7.386 -1.491 1.485
GVC CL1 CL CL 0.000 -8.013 -3.092 1.556
GVC C33 C CR16 0.000 -8.207 -0.406 1.790
GVC H33 H H 0.000 -9.240 -0.571 2.071
GVC C32 C CR6 0.000 -7.699 0.892 1.732
GVC CL5 CL CL 0.000 -8.713 2.231 2.107
GVC C31 C CR16 0.000 -6.368 1.104 1.371
GVC H31 H H 0.000 -5.973 2.111 1.326
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
GVC OXT n/a C1 START
GVC C1 OXT C35 .
GVC O5 C1 . .
GVC C35 C1 N9 .
GVC N9 C35 C34 .
GVC C34 N9 N8 .
GVC C36 C34 H361 .
GVC H363 C36 . .
GVC H362 C36 . .
GVC H361 C36 . .
GVC N8 C34 C30 .
GVC N10 N8 . .
GVC C30 N8 C29 .
GVC C29 C30 C28 .
GVC H29 C29 . .
GVC C28 C29 C33 .
GVC CL1 C28 . .
GVC C33 C28 C32 .
GVC H33 C33 . .
GVC C32 C33 C31 .
GVC CL5 C32 . .
GVC C31 C32 H31 .
GVC H31 C31 . END
GVC C35 N10 . ADD
GVC C30 C31 . 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
GVC O5 C1 deloc 1.250 0.020
GVC C35 C1 single 1.490 0.020
GVC C35 N10 double 1.350 0.020
GVC N9 C35 single 1.350 0.020
GVC C34 N9 double 1.350 0.020
GVC C36 C34 single 1.506 0.020
GVC N10 N8 single 1.402 0.020
GVC N8 C34 single 1.337 0.020
GVC C30 N8 single 1.337 0.020
GVC C30 C31 single 1.390 0.020
GVC C31 C32 double 1.390 0.020
GVC C32 C33 single 1.390 0.020
GVC CL5 C32 single 1.795 0.020
GVC C29 C30 double 1.390 0.020
GVC C33 C28 double 1.390 0.020
GVC C28 C29 single 1.390 0.020
GVC CL1 C28 single 1.795 0.020
GVC C1 OXT deloc 1.250 0.020
GVC H361 C36 single 1.059 0.020
GVC H362 C36 single 1.059 0.020
GVC H363 C36 single 1.059 0.020
GVC H31 C31 single 1.083 0.020
GVC H29 C29 single 1.083 0.020
GVC H33 C33 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
GVC OXT C1 O5 123.000 3.000
GVC OXT C1 C35 120.000 3.000
GVC O5 C1 C35 120.000 3.000
GVC C1 C35 N9 126.000 3.000
GVC C1 C35 N10 126.000 3.000
GVC N9 C35 N10 108.000 3.000
GVC C35 N9 C34 108.000 3.000
GVC N9 C34 C36 126.000 3.000
GVC N9 C34 N8 108.000 3.000
GVC C36 C34 N8 126.000 3.000
GVC C34 C36 H363 109.470 3.000
GVC C34 C36 H362 109.470 3.000
GVC C34 C36 H361 109.470 3.000
GVC H363 C36 H362 109.470 3.000
GVC H363 C36 H361 109.470 3.000
GVC H362 C36 H361 109.470 3.000
GVC C34 N8 N10 108.000 3.000
GVC C34 N8 C30 108.000 3.000
GVC N10 N8 C30 108.000 3.000
GVC N8 N10 C35 108.000 3.000
GVC N8 C30 C29 132.000 3.000
GVC N8 C30 C31 132.000 3.000
GVC C29 C30 C31 120.000 3.000
GVC C30 C29 H29 120.000 3.000
GVC C30 C29 C28 120.000 3.000
GVC H29 C29 C28 120.000 3.000
GVC C29 C28 CL1 120.000 3.000
GVC C29 C28 C33 120.000 3.000
GVC CL1 C28 C33 120.000 3.000
GVC C28 C33 H33 120.000 3.000
GVC C28 C33 C32 120.000 3.000
GVC H33 C33 C32 120.000 3.000
GVC C33 C32 CL5 120.000 3.000
GVC C33 C32 C31 120.000 3.000
GVC CL5 C32 C31 120.000 3.000
GVC C32 C31 H31 120.000 3.000
GVC C32 C31 C30 120.000 3.000
GVC H31 C31 C30 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
GVC var_1 OXT C1 C35 N9 -0.062 20.000 1
GVC CONST_1 C1 C35 N10 N8 180.000 0.000 0
GVC CONST_2 C1 C35 N9 C34 180.000 0.000 0
GVC CONST_3 C35 N9 C34 N8 0.000 0.000 0
GVC var_2 N9 C34 C36 H361 -106.437 20.000 1
GVC CONST_4 N9 C34 N8 C30 180.000 0.000 0
GVC CONST_5 C34 N8 N10 C35 0.000 0.000 0
GVC var_3 C34 N8 C30 C29 149.935 20.000 1
GVC CONST_6 N8 C30 C31 C32 180.000 0.000 0
GVC CONST_7 N8 C30 C29 C28 180.000 0.000 0
GVC CONST_8 C30 C29 C28 C33 0.000 0.000 0
GVC CONST_9 C29 C28 C33 C32 0.000 0.000 0
GVC CONST_10 C28 C33 C32 C31 0.000 0.000 0
GVC CONST_11 C33 C32 C31 C30 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
GVC plan-1 C1 0.020
GVC plan-1 O5 0.020
GVC plan-1 C35 0.020
GVC plan-1 OXT 0.020
GVC plan-2 C35 0.020
GVC plan-2 C1 0.020
GVC plan-2 N10 0.020
GVC plan-2 N9 0.020
GVC plan-2 C34 0.020
GVC plan-2 N8 0.020
GVC plan-2 C36 0.020
GVC plan-2 C30 0.020
GVC plan-3 C30 0.020
GVC plan-3 N8 0.020
GVC plan-3 C31 0.020
GVC plan-3 C29 0.020
GVC plan-3 C32 0.020
GVC plan-3 C33 0.020
GVC plan-3 C28 0.020
GVC plan-3 H31 0.020
GVC plan-3 CL5 0.020
GVC plan-3 H33 0.020
GVC plan-3 H29 0.020
GVC plan-3 CL1 0.020
# ------------------------------------------------------
|
