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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
VGC VGC '6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-TH' non-polymer 44 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGC
#
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
VGC O2 O OC -0.500 0.000 0.000 0.000
VGC C6 C C 0.000 -0.839 -0.928 0.030
VGC O1 O OC -0.500 -0.454 -2.117 0.067
VGC C3 C CR5 0.000 -2.269 -0.621 0.024
VGC S1 S S2 0.000 -3.554 -1.816 0.063
VGC C4 C CR15 0.000 -2.796 0.632 -0.014
VGC H4 H H 0.000 -2.179 1.521 -0.043
VGC C1 C CR55 0.000 -4.182 0.689 -0.015
VGC C2 C CR55 0.000 -4.783 -0.558 0.024
VGC N1 N NR5 0.000 -5.210 1.637 -0.043
VGC C20 C CH3 0.000 -5.031 3.090 -0.089
VGC H203 H H 0.000 -5.845 3.556 0.398
VGC H202 H H 0.000 -4.129 3.345 0.401
VGC H201 H H 0.000 -4.990 3.404 -1.097
VGC C7 C CR5 0.000 -6.411 0.979 -0.027
VGC C8 C CR6 0.000 -7.741 1.622 -0.053
VGC C13 C CR16 0.000 -8.740 1.132 -0.897
VGC H13 H H 0.000 -8.541 0.283 -1.539
VGC C12 C CR16 0.000 -9.982 1.733 -0.912
VGC H12 H H 0.000 -10.760 1.349 -1.560
VGC C11 C CR16 0.000 -10.235 2.825 -0.102
VGC H11 H H 0.000 -11.211 3.295 -0.121
VGC C10 C CR16 0.000 -9.248 3.319 0.733
VGC H10 H H 0.000 -9.453 4.175 1.364
VGC C9 C CR16 0.000 -8.004 2.724 0.762
VGC H9 H H 0.000 -7.233 3.112 1.416
VGC C5 C CR5 0.000 -6.181 -0.360 0.021
VGC C14 C CH1 0.000 -7.231 -1.440 0.056
VGC H14 H H 0.000 -8.229 -0.981 0.043
VGC C15 C CH2 0.000 -7.068 -2.269 1.332
VGC H152 H H 0.000 -7.182 -1.620 2.203
VGC H151 H H 0.000 -6.075 -2.723 1.345
VGC C16 C CH2 0.000 -7.070 -2.347 -1.166
VGC H161 H H 0.000 -6.078 -2.802 -1.154
VGC H162 H H 0.000 -7.186 -1.755 -2.076
VGC C17 C CH2 0.000 -8.136 -3.444 -1.130
VGC H171 H H 0.000 -8.023 -4.090 -2.003
VGC H172 H H 0.000 -9.128 -2.987 -1.144
VGC C19 C CH2 0.000 -7.972 -4.273 0.146
VGC H191 H H 0.000 -6.980 -4.730 0.158
VGC H192 H H 0.000 -8.733 -5.057 0.170
VGC C18 C CH2 0.000 -8.133 -3.366 1.367
VGC H182 H H 0.000 -8.017 -3.958 2.277
VGC H181 H H 0.000 -9.126 -2.912 1.354
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
VGC O2 n/a C6 START
VGC C6 O2 C3 .
VGC O1 C6 . .
VGC C3 C6 C4 .
VGC S1 C3 . .
VGC C4 C3 C1 .
VGC H4 C4 . .
VGC C1 C4 N1 .
VGC C2 C1 . .
VGC N1 C1 C7 .
VGC C20 N1 H201 .
VGC H203 C20 . .
VGC H202 C20 . .
VGC H201 C20 . .
VGC C7 N1 C5 .
VGC C8 C7 C13 .
VGC C13 C8 C12 .
VGC H13 C13 . .
VGC C12 C13 C11 .
VGC H12 C12 . .
VGC C11 C12 C10 .
VGC H11 C11 . .
VGC C10 C11 C9 .
VGC H10 C10 . .
VGC C9 C10 H9 .
VGC H9 C9 . .
VGC C5 C7 C14 .
VGC C14 C5 C16 .
VGC H14 C14 . .
VGC C15 C14 H151 .
VGC H152 C15 . .
VGC H151 C15 . .
VGC C16 C14 C17 .
VGC H161 C16 . .
VGC H162 C16 . .
VGC C17 C16 C19 .
VGC H171 C17 . .
VGC H172 C17 . .
VGC C19 C17 C18 .
VGC H191 C19 . .
VGC H192 C19 . .
VGC C18 C19 H181 .
VGC H182 C18 . .
VGC H181 C18 . END
VGC C15 C18 . ADD
VGC C5 C2 . ADD
VGC C2 S1 . ADD
VGC C8 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
VGC C15 C18 single 1.524 0.020
VGC C15 C14 single 1.524 0.020
VGC C18 C19 single 1.524 0.020
VGC C19 C17 single 1.524 0.020
VGC C17 C16 single 1.524 0.020
VGC C16 C14 single 1.524 0.020
VGC C14 C5 single 1.480 0.020
VGC C5 C2 single 1.490 0.020
VGC C5 C7 double 1.490 0.020
VGC C2 S1 single 1.695 0.020
VGC C2 C1 double 1.390 0.020
VGC S1 C3 single 1.745 0.020
VGC C3 C6 single 1.490 0.020
VGC C4 C3 double 1.387 0.020
VGC O1 C6 deloc 1.250 0.020
VGC C6 O2 deloc 1.250 0.020
VGC C1 C4 single 1.390 0.020
VGC N1 C1 single 1.395 0.020
VGC C20 N1 single 1.485 0.020
VGC C7 N1 single 1.337 0.020
VGC C8 C7 single 1.490 0.020
VGC C8 C9 single 1.390 0.020
VGC C13 C8 double 1.390 0.020
VGC C9 C10 double 1.390 0.020
VGC C10 C11 single 1.390 0.020
VGC C11 C12 double 1.390 0.020
VGC C12 C13 single 1.390 0.020
VGC H151 C15 single 1.092 0.020
VGC H152 C15 single 1.092 0.020
VGC H181 C18 single 1.092 0.020
VGC H182 C18 single 1.092 0.020
VGC H14 C14 single 1.099 0.020
VGC H191 C19 single 1.092 0.020
VGC H192 C19 single 1.092 0.020
VGC H171 C17 single 1.092 0.020
VGC H172 C17 single 1.092 0.020
VGC H161 C16 single 1.092 0.020
VGC H162 C16 single 1.092 0.020
VGC H4 C4 single 1.083 0.020
VGC H201 C20 single 1.059 0.020
VGC H202 C20 single 1.059 0.020
VGC H203 C20 single 1.059 0.020
VGC H9 C9 single 1.083 0.020
VGC H13 C13 single 1.083 0.020
VGC H10 C10 single 1.083 0.020
VGC H11 C11 single 1.083 0.020
VGC H12 C12 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
VGC O2 C6 O1 123.000 3.000
VGC O2 C6 C3 120.000 3.000
VGC O1 C6 C3 120.000 3.000
VGC C6 C3 S1 108.000 3.000
VGC C6 C3 C4 126.000 3.000
VGC S1 C3 C4 108.000 3.000
VGC C3 S1 C2 91.378 3.000
VGC C3 C4 H4 126.000 3.000
VGC C3 C4 C1 108.000 3.000
VGC H4 C4 C1 108.000 3.000
VGC C4 C1 C2 108.000 3.000
VGC C4 C1 N1 108.000 3.000
VGC C2 C1 N1 108.000 3.000
VGC C1 C2 C5 108.000 3.000
VGC C1 C2 S1 108.000 3.000
VGC C5 C2 S1 108.000 3.000
VGC C1 N1 C20 108.000 3.000
VGC C1 N1 C7 108.000 3.000
VGC C20 N1 C7 126.000 3.000
VGC N1 C20 H203 109.470 3.000
VGC N1 C20 H202 109.470 3.000
VGC N1 C20 H201 109.470 3.000
VGC H203 C20 H202 109.470 3.000
VGC H203 C20 H201 109.470 3.000
VGC H202 C20 H201 109.470 3.000
VGC N1 C7 C8 126.000 3.000
VGC N1 C7 C5 108.000 3.000
VGC C8 C7 C5 126.000 3.000
VGC C7 C8 C13 120.000 3.000
VGC C7 C8 C9 120.000 3.000
VGC C13 C8 C9 120.000 3.000
VGC C8 C13 H13 120.000 3.000
VGC C8 C13 C12 120.000 3.000
VGC H13 C13 C12 120.000 3.000
VGC C13 C12 H12 120.000 3.000
VGC C13 C12 C11 120.000 3.000
VGC H12 C12 C11 120.000 3.000
VGC C12 C11 H11 120.000 3.000
VGC C12 C11 C10 120.000 3.000
VGC H11 C11 C10 120.000 3.000
VGC C11 C10 H10 120.000 3.000
VGC C11 C10 C9 120.000 3.000
VGC H10 C10 C9 120.000 3.000
VGC C10 C9 H9 120.000 3.000
VGC C10 C9 C8 120.000 3.000
VGC H9 C9 C8 120.000 3.000
VGC C7 C5 C14 126.000 3.000
VGC C7 C5 C2 108.000 3.000
VGC C14 C5 C2 108.000 3.000
VGC C5 C14 H14 109.470 3.000
VGC C5 C14 C15 109.470 3.000
VGC C5 C14 C16 109.470 3.000
VGC H14 C14 C15 108.340 3.000
VGC H14 C14 C16 108.340 3.000
VGC C15 C14 C16 109.470 3.000
VGC C14 C15 H152 109.470 3.000
VGC C14 C15 H151 109.470 3.000
VGC C14 C15 C18 111.000 3.000
VGC H152 C15 H151 107.900 3.000
VGC H152 C15 C18 109.470 3.000
VGC H151 C15 C18 109.470 3.000
VGC C14 C16 H161 109.470 3.000
VGC C14 C16 H162 109.470 3.000
VGC C14 C16 C17 111.000 3.000
VGC H161 C16 H162 107.900 3.000
VGC H161 C16 C17 109.470 3.000
VGC H162 C16 C17 109.470 3.000
VGC C16 C17 H171 109.470 3.000
VGC C16 C17 H172 109.470 3.000
VGC C16 C17 C19 111.000 3.000
VGC H171 C17 H172 107.900 3.000
VGC H171 C17 C19 109.470 3.000
VGC H172 C17 C19 109.470 3.000
VGC C17 C19 H191 109.470 3.000
VGC C17 C19 H192 109.470 3.000
VGC C17 C19 C18 111.000 3.000
VGC H191 C19 H192 107.900 3.000
VGC H191 C19 C18 109.470 3.000
VGC H192 C19 C18 109.470 3.000
VGC C19 C18 H182 109.470 3.000
VGC C19 C18 H181 109.470 3.000
VGC C19 C18 C15 111.000 3.000
VGC H182 C18 H181 107.900 3.000
VGC H182 C18 C15 109.470 3.000
VGC H181 C18 C15 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
VGC var_1 O2 C6 C3 C4 0.033 20.000 1
VGC CONST_1 C6 C3 S1 C2 180.000 0.000 0
VGC CONST_2 C6 C3 C4 C1 180.000 0.000 0
VGC CONST_3 C3 C4 C1 N1 180.000 0.000 0
VGC CONST_4 C4 C1 C2 C5 180.000 0.000 0
VGC CONST_5 C1 C2 S1 C3 0.000 0.000 0
VGC CONST_6 C4 C1 N1 C7 180.000 0.000 0
VGC var_2 C1 N1 C20 H201 90.013 20.000 1
VGC CONST_7 C1 N1 C7 C5 0.000 0.000 0
VGC var_3 N1 C7 C8 C13 134.888 20.000 1
VGC CONST_8 C7 C8 C9 C10 180.000 0.000 0
VGC CONST_9 C7 C8 C13 C12 180.000 0.000 0
VGC CONST_10 C8 C13 C12 C11 0.000 0.000 0
VGC CONST_11 C13 C12 C11 C10 0.000 0.000 0
VGC CONST_12 C12 C11 C10 C9 0.000 0.000 0
VGC CONST_13 C11 C10 C9 C8 0.000 0.000 0
VGC CONST_14 N1 C7 C5 C14 180.000 0.000 0
VGC CONST_15 C7 C5 C2 C1 0.000 0.000 0
VGC var_4 C7 C5 C14 C16 119.715 20.000 1
VGC var_5 C5 C14 C15 C18 180.000 20.000 3
VGC var_6 C14 C15 C18 C19 60.000 20.000 3
VGC var_7 C5 C14 C16 C17 180.000 20.000 3
VGC var_8 C14 C16 C17 C19 -60.000 20.000 3
VGC var_9 C16 C17 C19 C18 60.000 20.000 3
VGC var_10 C17 C19 C18 C15 -60.000 20.000 3
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
VGC chir_01 C14 C15 C16 C5 positiv
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
VGC plan-1 C5 0.020
VGC plan-1 C14 0.020
VGC plan-1 C2 0.020
VGC plan-1 C7 0.020
VGC plan-1 N1 0.020
VGC plan-1 S1 0.020
VGC plan-1 C1 0.020
VGC plan-1 C3 0.020
VGC plan-1 C4 0.020
VGC plan-1 C6 0.020
VGC plan-1 H4 0.020
VGC plan-1 C20 0.020
VGC plan-1 C8 0.020
VGC plan-2 C6 0.020
VGC plan-2 C3 0.020
VGC plan-2 O1 0.020
VGC plan-2 O2 0.020
VGC plan-3 C8 0.020
VGC plan-3 C7 0.020
VGC plan-3 C9 0.020
VGC plan-3 C13 0.020
VGC plan-3 C10 0.020
VGC plan-3 C11 0.020
VGC plan-3 C12 0.020
VGC plan-3 H9 0.020
VGC plan-3 H10 0.020
VGC plan-3 H11 0.020
VGC plan-3 H12 0.020
VGC plan-3 H13 0.020
# ------------------------------------------------------
|
