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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
VX2 VX2 'N-cyclohexyl-3-[3-(trifluoromethyl)p' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VX2
#
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
VX2 F3 F F 0.000 0.000 0.000 0.000
VX2 C1 C CT 0.000 -0.661 -0.596 -1.078
VX2 F1 F F 0.000 -0.166 -1.891 -1.271
VX2 F2 F F 0.000 -0.446 0.162 -2.234
VX2 C2 C CR6 0.000 -2.138 -0.662 -0.789
VX2 C3 C CR16 0.000 -2.780 -1.887 -0.750
VX2 H3 H H 0.000 -2.219 -2.795 -0.928
VX2 C7 C CR16 0.000 -2.848 0.500 -0.563
VX2 H7 H H 0.000 -2.343 1.457 -0.585
VX2 C6 C CR6 0.000 -4.218 0.438 -0.306
VX2 C5 C CR16 0.000 -4.858 -0.802 -0.262
VX2 H5 H H 0.000 -5.920 -0.857 -0.055
VX2 C4 C CR16 0.000 -4.137 -1.956 -0.483
VX2 H4 H H 0.000 -4.633 -2.919 -0.448
VX2 C8 C CR5 0.000 -4.985 1.678 -0.063
VX2 N1 N NRD5 0.000 -4.584 2.909 -0.325
VX2 N2 N NRD5 0.000 -5.498 3.751 0.010
VX2 N5 N NR56 0.000 -6.235 1.764 0.472
VX2 C9 C CR56 0.000 -6.541 3.101 0.507
VX2 N4 N NRD6 0.000 -7.155 0.821 0.937
VX2 C12 C CR6 0.000 -8.318 1.204 1.413
VX2 C11 C CR16 0.000 -8.662 2.569 1.464
VX2 H11 H H 0.000 -9.625 2.870 1.858
VX2 C10 C CR16 0.000 -7.787 3.510 1.018
VX2 H10 H H 0.000 -8.046 4.561 1.056
VX2 N3 N NH1 0.000 -9.220 0.251 1.872
VX2 HN3 H H 0.000 -10.116 0.538 2.238
VX2 C13 C CH1 0.000 -8.871 -1.171 1.823
VX2 H13 H H 0.000 -7.795 -1.291 2.016
VX2 C18 C CH2 0.000 -9.206 -1.732 0.440
VX2 H18 H H 0.000 -8.638 -1.190 -0.319
VX2 H18A H H 0.000 -10.275 -1.611 0.249
VX2 C17 C CH2 0.000 -8.842 -3.217 0.389
VX2 H17 H H 0.000 -7.773 -3.335 0.580
VX2 H17A H H 0.000 -9.081 -3.616 -0.599
VX2 C16 C CH2 0.000 -9.638 -3.975 1.454
VX2 H16 H H 0.000 -9.378 -5.035 1.416
VX2 H16A H H 0.000 -10.707 -3.857 1.261
VX2 C15 C CH2 0.000 -9.302 -3.413 2.837
VX2 H15 H H 0.000 -8.234 -3.534 3.029
VX2 H15A H H 0.000 -9.870 -3.955 3.597
VX2 C14 C CH2 0.000 -9.667 -1.928 2.888
VX2 H14A H H 0.000 -9.427 -1.529 3.876
VX2 H14 H H 0.000 -10.736 -1.810 2.698
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
VX2 F3 n/a C1 START
VX2 C1 F3 C2 .
VX2 F1 C1 . .
VX2 F2 C1 . .
VX2 C2 C1 C7 .
VX2 C3 C2 H3 .
VX2 H3 C3 . .
VX2 C7 C2 C6 .
VX2 H7 C7 . .
VX2 C6 C7 C8 .
VX2 C5 C6 C4 .
VX2 H5 C5 . .
VX2 C4 C5 H4 .
VX2 H4 C4 . .
VX2 C8 C6 N5 .
VX2 N1 C8 N2 .
VX2 N2 N1 . .
VX2 N5 C8 N4 .
VX2 C9 N5 . .
VX2 N4 N5 C12 .
VX2 C12 N4 N3 .
VX2 C11 C12 C10 .
VX2 H11 C11 . .
VX2 C10 C11 H10 .
VX2 H10 C10 . .
VX2 N3 C12 C13 .
VX2 HN3 N3 . .
VX2 C13 N3 C18 .
VX2 H13 C13 . .
VX2 C18 C13 C17 .
VX2 H18 C18 . .
VX2 H18A C18 . .
VX2 C17 C18 C16 .
VX2 H17 C17 . .
VX2 H17A C17 . .
VX2 C16 C17 C15 .
VX2 H16 C16 . .
VX2 H16A C16 . .
VX2 C15 C16 C14 .
VX2 H15 C15 . .
VX2 H15A C15 . .
VX2 C14 C15 H14 .
VX2 H14A C14 . .
VX2 H14 C14 . END
VX2 N2 C9 . ADD
VX2 C3 C4 . ADD
VX2 C9 C10 . ADD
VX2 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
VX2 F2 C1 single 1.320 0.020
VX2 C1 F3 single 1.320 0.020
VX2 F1 C1 single 1.320 0.020
VX2 C2 C1 single 1.500 0.020
VX2 N2 C9 double 1.350 0.020
VX2 N2 N1 single 1.404 0.020
VX2 C3 C2 double 1.390 0.020
VX2 C3 C4 single 1.390 0.020
VX2 H3 C3 single 1.083 0.020
VX2 C4 C5 double 1.390 0.020
VX2 H4 C4 single 1.083 0.020
VX2 C5 C6 single 1.390 0.020
VX2 H5 C5 single 1.083 0.020
VX2 C9 C10 single 1.390 0.020
VX2 C9 N5 single 1.337 0.020
VX2 C10 C11 double 1.390 0.020
VX2 H10 C10 single 1.083 0.020
VX2 N3 C12 single 1.350 0.020
VX2 C11 C12 single 1.390 0.020
VX2 C12 N4 double 1.350 0.020
VX2 C18 C13 single 1.524 0.020
VX2 C13 C14 single 1.524 0.020
VX2 C13 N3 single 1.450 0.020
VX2 H13 C13 single 1.099 0.020
VX2 C7 C2 single 1.390 0.020
VX2 C6 C7 double 1.390 0.020
VX2 H7 C7 single 1.083 0.020
VX2 H11 C11 single 1.083 0.020
VX2 C15 C16 single 1.524 0.020
VX2 C14 C15 single 1.524 0.020
VX2 H15 C15 single 1.092 0.020
VX2 H15A C15 single 1.092 0.020
VX2 N1 C8 double 1.350 0.020
VX2 C8 C6 single 1.490 0.020
VX2 N5 C8 single 1.337 0.020
VX2 HN3 N3 single 1.010 0.020
VX2 H14 C14 single 1.092 0.020
VX2 H14A C14 single 1.092 0.020
VX2 C16 C17 single 1.524 0.020
VX2 H16 C16 single 1.092 0.020
VX2 H16A C16 single 1.092 0.020
VX2 C17 C18 single 1.524 0.020
VX2 H17 C17 single 1.092 0.020
VX2 H17A C17 single 1.092 0.020
VX2 H18 C18 single 1.092 0.020
VX2 H18A C18 single 1.092 0.020
VX2 N4 N5 single 1.400 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
VX2 F3 C1 F1 109.470 3.000
VX2 F3 C1 F2 109.470 3.000
VX2 F3 C1 C2 109.470 3.000
VX2 F1 C1 F2 109.470 3.000
VX2 F1 C1 C2 109.470 3.000
VX2 F2 C1 C2 109.470 3.000
VX2 C1 C2 C3 120.000 3.000
VX2 C1 C2 C7 120.000 3.000
VX2 C3 C2 C7 120.000 3.000
VX2 C2 C3 H3 120.000 3.000
VX2 C2 C3 C4 120.000 3.000
VX2 H3 C3 C4 120.000 3.000
VX2 C2 C7 H7 120.000 3.000
VX2 C2 C7 C6 120.000 3.000
VX2 H7 C7 C6 120.000 3.000
VX2 C7 C6 C5 120.000 3.000
VX2 C7 C6 C8 120.000 3.000
VX2 C5 C6 C8 120.000 3.000
VX2 C6 C5 H5 120.000 3.000
VX2 C6 C5 C4 120.000 3.000
VX2 H5 C5 C4 120.000 3.000
VX2 C5 C4 H4 120.000 3.000
VX2 C5 C4 C3 120.000 3.000
VX2 H4 C4 C3 120.000 3.000
VX2 C6 C8 N1 126.000 3.000
VX2 C6 C8 N5 108.000 3.000
VX2 N1 C8 N5 108.000 3.000
VX2 C8 N1 N2 108.000 3.000
VX2 N1 N2 C9 108.000 3.000
VX2 C8 N5 C9 108.000 3.000
VX2 C8 N5 N4 120.000 3.000
VX2 C9 N5 N4 120.000 3.000
VX2 N5 C9 N2 108.000 3.000
VX2 N5 C9 C10 120.000 3.000
VX2 N2 C9 C10 132.000 3.000
VX2 N5 N4 C12 120.000 3.000
VX2 N4 C12 C11 120.000 3.000
VX2 N4 C12 N3 120.000 3.000
VX2 C11 C12 N3 120.000 3.000
VX2 C12 C11 H11 120.000 3.000
VX2 C12 C11 C10 120.000 3.000
VX2 H11 C11 C10 120.000 3.000
VX2 C11 C10 H10 120.000 3.000
VX2 C11 C10 C9 120.000 3.000
VX2 H10 C10 C9 120.000 3.000
VX2 C12 N3 HN3 120.000 3.000
VX2 C12 N3 C13 120.000 3.000
VX2 HN3 N3 C13 118.500 3.000
VX2 N3 C13 H13 108.550 3.000
VX2 N3 C13 C18 110.000 3.000
VX2 N3 C13 C14 110.000 3.000
VX2 H13 C13 C18 108.340 3.000
VX2 H13 C13 C14 108.340 3.000
VX2 C18 C13 C14 109.470 3.000
VX2 C13 C18 H18 109.470 3.000
VX2 C13 C18 H18A 109.470 3.000
VX2 C13 C18 C17 111.000 3.000
VX2 H18 C18 H18A 107.900 3.000
VX2 H18 C18 C17 109.470 3.000
VX2 H18A C18 C17 109.470 3.000
VX2 C18 C17 H17 109.470 3.000
VX2 C18 C17 H17A 109.470 3.000
VX2 C18 C17 C16 111.000 3.000
VX2 H17 C17 H17A 107.900 3.000
VX2 H17 C17 C16 109.470 3.000
VX2 H17A C17 C16 109.470 3.000
VX2 C17 C16 H16 109.470 3.000
VX2 C17 C16 H16A 109.470 3.000
VX2 C17 C16 C15 111.000 3.000
VX2 H16 C16 H16A 107.900 3.000
VX2 H16 C16 C15 109.470 3.000
VX2 H16A C16 C15 109.470 3.000
VX2 C16 C15 H15 109.470 3.000
VX2 C16 C15 H15A 109.470 3.000
VX2 C16 C15 C14 111.000 3.000
VX2 H15 C15 H15A 107.900 3.000
VX2 H15 C15 C14 109.470 3.000
VX2 H15A C15 C14 109.470 3.000
VX2 C15 C14 H14A 109.470 3.000
VX2 C15 C14 H14 109.470 3.000
VX2 C15 C14 C13 111.000 3.000
VX2 H14A C14 H14 107.900 3.000
VX2 H14A C14 C13 109.470 3.000
VX2 H14 C14 C13 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
VX2 var_1 F3 C1 C2 C7 59.952 20.000 1
VX2 CONST_1 C1 C2 C3 C4 180.000 0.000 0
VX2 CONST_2 C2 C3 C4 C5 0.000 0.000 0
VX2 CONST_3 C1 C2 C7 C6 180.000 0.000 0
VX2 CONST_4 C2 C7 C6 C8 180.000 0.000 0
VX2 CONST_5 C7 C6 C5 C4 0.000 0.000 0
VX2 CONST_6 C6 C5 C4 C3 0.000 0.000 0
VX2 var_2 C7 C6 C8 N5 -165.051 20.000 1
VX2 CONST_7 C6 C8 N1 N2 180.000 0.000 0
VX2 CONST_8 C8 N1 N2 C9 0.000 0.000 0
VX2 CONST_9 N1 N2 C9 N5 0.000 0.000 0
VX2 CONST_10 C6 C8 N5 N4 0.000 0.000 0
VX2 CONST_11 C8 N5 C9 N2 0.000 0.000 0
VX2 CONST_12 N5 C9 C10 C11 0.000 0.000 0
VX2 CONST_13 C8 N5 N4 C12 180.000 0.000 0
VX2 CONST_14 N5 N4 C12 N3 180.000 0.000 0
VX2 CONST_15 N4 C12 C11 C10 0.000 0.000 0
VX2 CONST_16 C12 C11 C10 C9 0.000 0.000 0
VX2 var_3 N4 C12 N3 C13 0.075 20.000 1
VX2 var_4 C12 N3 C13 C18 -85.028 20.000 3
VX2 var_5 N3 C13 C14 C15 180.000 20.000 3
VX2 var_6 N3 C13 C18 C17 180.000 20.000 3
VX2 var_7 C13 C18 C17 C16 60.000 20.000 3
VX2 var_8 C18 C17 C16 C15 -60.000 20.000 3
VX2 var_9 C17 C16 C15 C14 60.000 20.000 3
VX2 var_10 C16 C15 C14 C13 -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
VX2 chir_01 C1 C2 F1 F2 negativ
VX2 chir_02 C13 N3 C14 C18 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
VX2 plan-1 N2 0.020
VX2 plan-1 C9 0.020
VX2 plan-1 N1 0.020
VX2 plan-1 C8 0.020
VX2 plan-1 C10 0.020
VX2 plan-1 N5 0.020
VX2 plan-1 C12 0.020
VX2 plan-1 C11 0.020
VX2 plan-1 N4 0.020
VX2 plan-1 H10 0.020
VX2 plan-1 N3 0.020
VX2 plan-1 H11 0.020
VX2 plan-1 C6 0.020
VX2 plan-1 HN3 0.020
VX2 plan-2 C3 0.020
VX2 plan-2 C4 0.020
VX2 plan-2 C2 0.020
VX2 plan-2 H3 0.020
VX2 plan-2 C5 0.020
VX2 plan-2 C7 0.020
VX2 plan-2 C6 0.020
VX2 plan-2 H4 0.020
VX2 plan-2 H5 0.020
VX2 plan-2 C1 0.020
VX2 plan-2 H7 0.020
VX2 plan-2 C8 0.020
VX2 plan-3 N3 0.020
VX2 plan-3 C12 0.020
VX2 plan-3 C13 0.020
VX2 plan-3 HN3 0.020
# ------------------------------------------------------
|
