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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
79Z 79Z '5-cyclopropyl-2-(4-fluorophenyl)-6-[' non-polymer 54 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_79Z
#
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
79Z F28 F F 0.000 0.000 0.000 0.000
79Z C7 C CR6 0.000 -1.350 0.039 -0.029
79Z C6 C CR16 0.000 -2.077 -1.136 0.093
79Z H6 H H 0.000 -1.561 -2.081 0.210
79Z C5 C CR16 0.000 -3.455 -1.103 0.064
79Z H5 H H 0.000 -4.022 -2.020 0.160
79Z C8 C CR16 0.000 -2.002 1.252 -0.180
79Z H8 H H 0.000 -1.429 2.166 -0.274
79Z C9 C CR16 0.000 -3.380 1.299 -0.211
79Z H9 H H 0.000 -3.889 2.248 -0.329
79Z C4 C CR6 0.000 -4.119 0.119 -0.089
79Z C17 C CR5 0.000 -5.592 0.160 -0.126
79Z C18 C CR5 0.000 -6.427 -0.939 -0.017
79Z C19 C C 0.000 -6.033 -2.341 0.157
79Z N21 N NH1 0.000 -5.877 -2.849 1.396
79Z HN21 H H 0.000 -6.033 -2.264 2.205
79Z C22 C CH3 0.000 -5.483 -4.250 1.570
79Z H322 H H 0.000 -4.543 -4.415 1.108
79Z H222 H H 0.000 -5.410 -4.474 2.604
79Z H122 H H 0.000 -6.209 -4.882 1.125
79Z O20 O O 0.000 -5.845 -3.046 -0.817
79Z C14 C CR56 0.000 -7.799 -0.402 -0.111
79Z C13 C CR16 0.000 -9.066 -0.978 -0.072
79Z H13A H H 0.000 -9.174 -2.049 0.051
79Z C10 C CR6 0.000 -10.182 -0.180 -0.192
79Z C2 C CH1 0.000 -11.557 -0.799 -0.150
79Z H2 H H 0.000 -12.379 -0.152 0.188
79Z C3 C CH2 0.000 -11.654 -2.280 0.220
79Z H13 H H 0.000 -12.548 -2.774 0.605
79Z H23 H H 0.000 -10.813 -2.976 0.251
79Z C1 C CH2 0.000 -11.897 -1.835 -1.224
79Z H21 H H 0.000 -12.875 -1.607 -1.655
79Z H11 H H 0.000 -11.140 -1.809 -2.009
79Z O16 O O2 0.000 -6.334 1.270 -0.273
79Z C15 C CR56 0.000 -7.653 0.985 -0.271
79Z C12 C CR16 0.000 -8.787 1.778 -0.385
79Z H12 H H 0.000 -8.689 2.850 -0.504
79Z C11 C CR6 0.000 -10.044 1.197 -0.345
79Z N23 N N 0.000 -11.183 2.000 -0.460
79Z S24 S ST 0.000 -11.960 2.535 0.901
79Z O26 O OS 0.000 -11.569 1.615 1.912
79Z C27 C CH3 0.000 -11.244 4.171 1.218
79Z H327 H H 0.000 -11.567 4.557 2.162
79Z H227 H H 0.000 -10.174 4.127 1.231
79Z H127 H H 0.000 -11.533 4.871 0.462
79Z O25 O OS 0.000 -13.319 2.653 0.505
79Z C29 C CH2 0.000 -11.689 2.368 -1.785
79Z H129 H H 0.000 -10.849 2.506 -2.469
79Z H229 H H 0.000 -12.255 3.299 -1.712
79Z C30 C CH2 0.000 -12.599 1.256 -2.310
79Z H130 H H 0.000 -12.057 0.308 -2.299
79Z H230 H H 0.000 -12.903 1.489 -3.333
79Z O31 O OH1 0.000 -13.756 1.155 -1.478
79Z HO31 H H 0.000 -14.331 0.452 -1.811
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
79Z F28 n/a C7 START
79Z C7 F28 C8 .
79Z C6 C7 C5 .
79Z H6 C6 . .
79Z C5 C6 H5 .
79Z H5 C5 . .
79Z C8 C7 C9 .
79Z H8 C8 . .
79Z C9 C8 C4 .
79Z H9 C9 . .
79Z C4 C9 C17 .
79Z C17 C4 O16 .
79Z C18 C17 C14 .
79Z C19 C18 O20 .
79Z N21 C19 C22 .
79Z HN21 N21 . .
79Z C22 N21 H122 .
79Z H322 C22 . .
79Z H222 C22 . .
79Z H122 C22 . .
79Z O20 C19 . .
79Z C14 C18 C13 .
79Z C13 C14 C10 .
79Z H13A C13 . .
79Z C10 C13 C2 .
79Z C2 C10 C3 .
79Z H2 C2 . .
79Z C3 C2 C1 .
79Z H13 C3 . .
79Z H23 C3 . .
79Z C1 C3 H11 .
79Z H21 C1 . .
79Z H11 C1 . .
79Z O16 C17 C15 .
79Z C15 O16 C12 .
79Z C12 C15 C11 .
79Z H12 C12 . .
79Z C11 C12 N23 .
79Z N23 C11 C29 .
79Z S24 N23 O25 .
79Z O26 S24 . .
79Z C27 S24 H127 .
79Z H327 C27 . .
79Z H227 C27 . .
79Z H127 C27 . .
79Z O25 S24 . .
79Z C29 N23 C30 .
79Z H129 C29 . .
79Z H229 C29 . .
79Z C30 C29 O31 .
79Z H130 C30 . .
79Z H230 C30 . .
79Z O31 C30 HO31 .
79Z HO31 O31 . END
79Z C1 C2 . ADD
79Z C4 C5 . ADD
79Z C10 C11 . ADD
79Z C14 C15 . 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
79Z C22 N21 single 1.450 0.020
79Z N21 C19 single 1.330 0.020
79Z O20 C19 double 1.220 0.020
79Z C19 C18 single 1.490 0.020
79Z C1 C3 single 1.524 0.020
79Z C1 C2 single 1.524 0.020
79Z C3 C2 single 1.524 0.020
79Z C14 C18 single 1.490 0.020
79Z C18 C17 double 1.490 0.020
79Z C13 C14 double 1.390 0.020
79Z C10 C13 single 1.390 0.020
79Z C5 C6 double 1.390 0.020
79Z C4 C5 single 1.390 0.020
79Z C6 C7 single 1.390 0.020
79Z C2 C10 single 1.480 0.020
79Z C14 C15 single 1.490 0.020
79Z C17 C4 single 1.490 0.020
79Z O16 C17 single 1.370 0.020
79Z C10 C11 double 1.487 0.020
79Z C4 C9 double 1.390 0.020
79Z C7 F28 single 1.345 0.020
79Z C8 C7 double 1.390 0.020
79Z O31 C30 single 1.432 0.020
79Z C9 C8 single 1.390 0.020
79Z C15 O16 single 1.329 0.020
79Z C12 C15 double 1.390 0.020
79Z C30 C29 single 1.524 0.020
79Z C11 C12 single 1.390 0.020
79Z N23 C11 single 1.400 0.020
79Z C29 N23 single 1.455 0.020
79Z S24 N23 single 1.520 0.020
79Z O26 S24 double 1.436 0.020
79Z O25 S24 double 1.436 0.020
79Z C27 S24 single 1.662 0.020
79Z H11 C1 single 1.092 0.020
79Z H21 C1 single 1.092 0.020
79Z H2 C2 single 1.099 0.020
79Z H13 C3 single 1.092 0.020
79Z H23 C3 single 1.092 0.020
79Z H5 C5 single 1.083 0.020
79Z H6 C6 single 1.083 0.020
79Z H8 C8 single 1.083 0.020
79Z H9 C9 single 1.083 0.020
79Z H12 C12 single 1.083 0.020
79Z H13A C13 single 1.083 0.020
79Z HN21 N21 single 1.010 0.020
79Z H122 C22 single 1.059 0.020
79Z H222 C22 single 1.059 0.020
79Z H322 C22 single 1.059 0.020
79Z H127 C27 single 1.059 0.020
79Z H227 C27 single 1.059 0.020
79Z H327 C27 single 1.059 0.020
79Z H129 C29 single 1.092 0.020
79Z H229 C29 single 1.092 0.020
79Z H130 C30 single 1.092 0.020
79Z H230 C30 single 1.092 0.020
79Z HO31 O31 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
79Z F28 C7 C6 120.000 3.000
79Z F28 C7 C8 120.000 3.000
79Z C6 C7 C8 120.000 3.000
79Z C7 C6 H6 120.000 3.000
79Z C7 C6 C5 120.000 3.000
79Z H6 C6 C5 120.000 3.000
79Z C6 C5 H5 120.000 3.000
79Z C6 C5 C4 120.000 3.000
79Z H5 C5 C4 120.000 3.000
79Z C7 C8 H8 120.000 3.000
79Z C7 C8 C9 120.000 3.000
79Z H8 C8 C9 120.000 3.000
79Z C8 C9 H9 120.000 3.000
79Z C8 C9 C4 120.000 3.000
79Z H9 C9 C4 120.000 3.000
79Z C9 C4 C17 120.000 3.000
79Z C9 C4 C5 120.000 3.000
79Z C17 C4 C5 120.000 3.000
79Z C4 C17 C18 126.000 3.000
79Z C4 C17 O16 126.000 3.000
79Z C18 C17 O16 108.000 3.000
79Z C17 C18 C19 117.000 3.000
79Z C17 C18 C14 108.000 3.000
79Z C19 C18 C14 108.000 3.000
79Z C18 C19 N21 120.000 3.000
79Z C18 C19 O20 120.500 3.000
79Z N21 C19 O20 123.000 3.000
79Z C19 N21 HN21 120.000 3.000
79Z C19 N21 C22 121.500 3.000
79Z HN21 N21 C22 118.500 3.000
79Z N21 C22 H322 109.470 3.000
79Z N21 C22 H222 109.470 3.000
79Z N21 C22 H122 109.470 3.000
79Z H322 C22 H222 109.470 3.000
79Z H322 C22 H122 109.470 3.000
79Z H222 C22 H122 109.470 3.000
79Z C18 C14 C13 126.000 3.000
79Z C18 C14 C15 108.000 3.000
79Z C13 C14 C15 120.000 3.000
79Z C14 C13 H13A 120.000 3.000
79Z C14 C13 C10 120.000 3.000
79Z H13A C13 C10 120.000 3.000
79Z C13 C10 C2 120.000 3.000
79Z C13 C10 C11 120.000 3.000
79Z C2 C10 C11 120.000 3.000
79Z C10 C2 H2 109.470 3.000
79Z C10 C2 C3 109.470 3.000
79Z C10 C2 C1 109.470 3.000
79Z H2 C2 C3 108.340 3.000
79Z H2 C2 C1 108.340 3.000
79Z C3 C2 C1 60.000 3.000
79Z C2 C3 H13 109.470 3.000
79Z C2 C3 H23 109.470 3.000
79Z C2 C3 C1 60.000 3.000
79Z H13 C3 H23 107.900 3.000
79Z H13 C3 C1 109.470 3.000
79Z H23 C3 C1 109.470 3.000
79Z C3 C1 H21 109.470 3.000
79Z C3 C1 H11 109.470 3.000
79Z C3 C1 C2 60.000 3.000
79Z H21 C1 H11 107.900 3.000
79Z H21 C1 C2 109.470 3.000
79Z H11 C1 C2 109.470 3.000
79Z C17 O16 C15 120.000 3.000
79Z O16 C15 C12 120.000 3.000
79Z O16 C15 C14 120.000 3.000
79Z C12 C15 C14 120.000 3.000
79Z C15 C12 H12 120.000 3.000
79Z C15 C12 C11 120.000 3.000
79Z H12 C12 C11 120.000 3.000
79Z C12 C11 N23 120.000 3.000
79Z C12 C11 C10 120.000 3.000
79Z N23 C11 C10 120.000 3.000
79Z C11 N23 S24 120.000 3.000
79Z C11 N23 C29 120.000 3.000
79Z S24 N23 C29 120.000 3.000
79Z N23 S24 C27 109.500 3.000
79Z N23 S24 O26 109.500 3.000
79Z N23 S24 O25 109.500 3.000
79Z C27 S24 O26 109.500 3.000
79Z C27 S24 O25 109.500 3.000
79Z O26 S24 O25 109.500 3.000
79Z S24 C27 H327 109.500 3.000
79Z S24 C27 H227 109.500 3.000
79Z S24 C27 H127 109.500 3.000
79Z H327 C27 H227 109.470 3.000
79Z H327 C27 H127 109.470 3.000
79Z H227 C27 H127 109.470 3.000
79Z N23 C29 H129 109.470 3.000
79Z N23 C29 H229 109.470 3.000
79Z N23 C29 C30 105.000 3.000
79Z H129 C29 H229 107.900 3.000
79Z H129 C29 C30 109.470 3.000
79Z H229 C29 C30 109.470 3.000
79Z C29 C30 H130 109.470 3.000
79Z C29 C30 H230 109.470 3.000
79Z C29 C30 O31 109.470 3.000
79Z H130 C30 H230 107.900 3.000
79Z H130 C30 O31 109.470 3.000
79Z H230 C30 O31 109.470 3.000
79Z C30 O31 HO31 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
79Z CONST_1 F28 C7 C6 C5 180.000 0.000 0
79Z CONST_2 C7 C6 C5 C4 0.000 0.000 0
79Z CONST_3 F28 C7 C8 C9 180.000 0.000 0
79Z CONST_4 C7 C8 C9 C4 0.000 0.000 0
79Z CONST_5 C8 C9 C4 C17 180.000 0.000 0
79Z CONST_6 C9 C4 C5 C6 0.000 0.000 0
79Z var_1 C9 C4 C17 O16 0.011 20.000 1
79Z CONST_7 C4 C17 C18 C14 180.000 0.000 0
79Z var_2 C17 C18 C19 O20 -90.014 20.000 1
79Z CONST_8 C18 C19 N21 C22 180.000 0.000 0
79Z var_3 C19 N21 C22 H122 -59.984 20.000 1
79Z CONST_9 C17 C18 C14 C13 180.000 0.000 0
79Z CONST_10 C18 C14 C15 O16 0.000 0.000 0
79Z CONST_11 C18 C14 C13 C10 180.000 0.000 0
79Z CONST_12 C14 C13 C10 C2 180.000 0.000 0
79Z CONST_13 C13 C10 C11 C12 0.000 0.000 0
79Z var_4 C13 C10 C2 C3 8.345 20.000 1
79Z var_5 C10 C2 C3 C1 -107.462 20.000 3
79Z var_6 C3 C1 C2 C10 107.502 20.000 3
79Z CONST_14 C4 C17 O16 C15 180.000 0.000 0
79Z CONST_15 C17 O16 C15 C12 180.000 0.000 0
79Z CONST_16 O16 C15 C12 C11 180.000 0.000 0
79Z CONST_17 C15 C12 C11 N23 180.000 0.000 0
79Z var_7 C12 C11 N23 C29 84.973 20.000 1
79Z var_8 C11 N23 S24 O25 -149.986 20.000 1
79Z var_9 N23 S24 C27 H127 68.438 20.000 1
79Z var_10 C11 N23 C29 C30 85.013 20.000 1
79Z var_11 N23 C29 C30 O31 64.990 20.000 3
79Z var_12 C29 C30 O31 HO31 179.948 20.000 1
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
79Z chir_01 C2 C1 C3 C10 negativ
79Z chir_02 S24 N23 O25 O26 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
79Z plan-1 C4 0.020
79Z plan-1 C5 0.020
79Z plan-1 C9 0.020
79Z plan-1 C17 0.020
79Z plan-1 C6 0.020
79Z plan-1 C7 0.020
79Z plan-1 C8 0.020
79Z plan-1 H5 0.020
79Z plan-1 H6 0.020
79Z plan-1 F28 0.020
79Z plan-1 H8 0.020
79Z plan-1 H9 0.020
79Z plan-2 C10 0.020
79Z plan-2 C2 0.020
79Z plan-2 C11 0.020
79Z plan-2 C13 0.020
79Z plan-2 C12 0.020
79Z plan-2 N23 0.020
79Z plan-2 C15 0.020
79Z plan-2 H12 0.020
79Z plan-2 C14 0.020
79Z plan-2 H13A 0.020
79Z plan-2 C18 0.020
79Z plan-2 O16 0.020
79Z plan-2 C17 0.020
79Z plan-2 C4 0.020
79Z plan-2 C19 0.020
79Z plan-3 C19 0.020
79Z plan-3 C18 0.020
79Z plan-3 O20 0.020
79Z plan-3 N21 0.020
79Z plan-3 HN21 0.020
79Z plan-4 N21 0.020
79Z plan-4 C19 0.020
79Z plan-4 C22 0.020
79Z plan-4 HN21 0.020
79Z plan-5 N23 0.020
79Z plan-5 C11 0.020
79Z plan-5 S24 0.020
79Z plan-5 C29 0.020
# ------------------------------------------------------
|
