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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
CPF CPF '"1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPE' non-polymer 41 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPF
#
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
CPF O3 O O 0.000 0.000 0.000 0.000
CPF C4 C CR6 0.000 -1.008 -0.684 -0.040
CPF C2 C CR6 0.000 -0.937 -2.154 -0.106
CPF C3 C C 0.000 0.364 -2.836 -0.126
CPF O1 O OC -0.500 0.413 -4.085 -0.178
CPF O2 O OC -0.500 1.422 -2.170 -0.092
CPF C5 C CR66 0.000 -2.349 -0.075 -0.029
CPF C10 C CR66 0.000 -3.473 -0.920 -0.071
CPF N1 N NR6 0.000 -3.313 -2.289 -0.127
CPF C11 C CH1 0.000 -4.509 -3.134 -0.171
CPF H11 H H 0.000 -5.441 -2.652 -0.498
CPF C13 C CH2 0.000 -4.323 -4.602 -0.560
CPF H131 H H 0.000 -3.365 -5.124 -0.602
CPF H132 H H 0.000 -5.108 -5.253 -0.949
CPF C12 C CH2 0.000 -4.639 -4.229 0.890
CPF H122 H H 0.000 -3.896 -4.068 1.674
CPF H121 H H 0.000 -5.640 -4.197 1.327
CPF C1 C CR16 0.000 -2.110 -2.878 -0.144
CPF H1 H H 0.000 -2.057 -3.959 -0.189
CPF C6 C CR16 0.000 -2.511 1.311 0.030
CPF H6 H H 0.000 -1.643 1.958 0.064
CPF C7 C CR6 0.000 -3.767 1.848 0.044
CPF F1 F F 0.000 -3.924 3.189 0.099
CPF C8 C CR6 0.000 -4.889 1.017 0.002
CPF C9 C CR16 0.000 -4.745 -0.359 -0.055
CPF H9 H H 0.000 -5.620 -0.996 -0.087
CPF N2 N NT 0.000 -6.164 1.578 0.018
CPF C14 C CH2 0.000 -6.897 1.184 1.230
CPF H141 H H 0.000 -6.325 1.476 2.113
CPF H142 H H 0.000 -7.042 0.102 1.233
CPF C15 C CH2 0.000 -8.259 1.883 1.248
CPF H151 H H 0.000 -8.113 2.965 1.274
CPF H152 H H 0.000 -8.817 1.571 2.134
CPF N3 N NH1 0.000 -9.011 1.517 0.040
CPF HN3 H H 0.000 -9.910 1.057 0.041
CPF C16 C CH2 0.000 -8.278 1.911 -1.171
CPF H161 H H 0.000 -8.133 2.994 -1.173
CPF H162 H H 0.000 -8.850 1.620 -2.055
CPF C17 C CH2 0.000 -6.916 1.213 -1.191
CPF H172 H H 0.000 -6.358 1.525 -2.076
CPF H171 H H 0.000 -7.062 0.131 -1.217
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
CPF O3 n/a C4 START
CPF C4 O3 C5 .
CPF C2 C4 C3 .
CPF C3 C2 O2 .
CPF O1 C3 . .
CPF O2 C3 . .
CPF C5 C4 C6 .
CPF C10 C5 N1 .
CPF N1 C10 C1 .
CPF C11 N1 C13 .
CPF H11 C11 . .
CPF C13 C11 C12 .
CPF H131 C13 . .
CPF H132 C13 . .
CPF C12 C13 H121 .
CPF H122 C12 . .
CPF H121 C12 . .
CPF C1 N1 H1 .
CPF H1 C1 . .
CPF C6 C5 C7 .
CPF H6 C6 . .
CPF C7 C6 C8 .
CPF F1 C7 . .
CPF C8 C7 N2 .
CPF C9 C8 H9 .
CPF H9 C9 . .
CPF N2 C8 C14 .
CPF C14 N2 C15 .
CPF H141 C14 . .
CPF H142 C14 . .
CPF C15 C14 N3 .
CPF H151 C15 . .
CPF H152 C15 . .
CPF N3 C15 C16 .
CPF HN3 N3 . .
CPF C16 N3 C17 .
CPF H161 C16 . .
CPF H162 C16 . .
CPF C17 C16 H171 .
CPF H172 C17 . .
CPF H171 C17 . END
CPF C2 C1 . ADD
CPF C10 C9 . ADD
CPF N2 C17 . ADD
CPF C11 C12 . 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
CPF O2 C3 deloc 1.250 0.020
CPF O1 C3 deloc 1.250 0.020
CPF C3 C2 single 1.500 0.020
CPF C2 C1 double 1.390 0.020
CPF C2 C4 single 1.487 0.020
CPF C1 N1 single 1.337 0.020
CPF H1 C1 single 1.083 0.020
CPF N1 C10 single 1.410 0.020
CPF C11 N1 single 1.465 0.020
CPF C10 C9 double 1.390 0.020
CPF C10 C5 single 1.490 0.020
CPF C9 C8 single 1.390 0.020
CPF H9 C9 single 1.083 0.020
CPF N2 C8 single 1.405 0.020
CPF C8 C7 double 1.487 0.020
CPF N2 C17 single 1.469 0.020
CPF C14 N2 single 1.469 0.020
CPF C17 C16 single 1.524 0.020
CPF H171 C17 single 1.092 0.020
CPF H172 C17 single 1.092 0.020
CPF C16 N3 single 1.450 0.020
CPF H161 C16 single 1.092 0.020
CPF H162 C16 single 1.092 0.020
CPF N3 C15 single 1.450 0.020
CPF HN3 N3 single 1.010 0.020
CPF C15 C14 single 1.524 0.020
CPF H151 C15 single 1.092 0.020
CPF H152 C15 single 1.092 0.020
CPF H141 C14 single 1.092 0.020
CPF H142 C14 single 1.092 0.020
CPF F1 C7 single 1.345 0.020
CPF C7 C6 single 1.390 0.020
CPF C6 C5 double 1.390 0.020
CPF H6 C6 single 1.083 0.020
CPF C5 C4 single 1.490 0.020
CPF C4 O3 double 1.250 0.020
CPF C11 C12 single 1.524 0.020
CPF C13 C11 single 1.524 0.020
CPF H11 C11 single 1.099 0.020
CPF C12 C13 single 1.524 0.020
CPF H121 C12 single 1.092 0.020
CPF H122 C12 single 1.092 0.020
CPF H131 C13 single 1.092 0.020
CPF H132 C13 single 1.092 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
CPF O3 C4 C2 120.000 3.000
CPF O3 C4 C5 120.000 3.000
CPF C2 C4 C5 120.000 3.000
CPF C4 C2 C3 120.000 3.000
CPF C4 C2 C1 120.000 3.000
CPF C3 C2 C1 120.000 3.000
CPF C2 C3 O1 120.000 3.000
CPF C2 C3 O2 120.000 3.000
CPF O1 C3 O2 123.000 3.000
CPF C4 C5 C10 120.000 3.000
CPF C4 C5 C6 120.000 3.000
CPF C10 C5 C6 120.000 3.000
CPF C5 C10 N1 120.000 3.000
CPF C5 C10 C9 120.000 3.000
CPF N1 C10 C9 120.000 3.000
CPF C10 N1 C11 120.000 3.000
CPF C10 N1 C1 120.000 3.000
CPF C11 N1 C1 120.000 3.000
CPF N1 C11 H11 109.470 3.000
CPF N1 C11 C13 109.470 3.000
CPF N1 C11 C12 109.470 3.000
CPF H11 C11 C13 108.340 3.000
CPF H11 C11 C12 108.340 3.000
CPF C13 C11 C12 60.000 3.000
CPF C11 C13 H131 109.470 3.000
CPF C11 C13 H132 109.470 3.000
CPF C11 C13 C12 60.000 3.000
CPF H131 C13 H132 107.900 3.000
CPF H131 C13 C12 109.470 3.000
CPF H132 C13 C12 109.470 3.000
CPF C13 C12 H122 109.470 3.000
CPF C13 C12 H121 109.470 3.000
CPF C13 C12 C11 60.000 3.000
CPF H122 C12 H121 107.900 3.000
CPF H122 C12 C11 109.470 3.000
CPF H121 C12 C11 109.470 3.000
CPF N1 C1 H1 120.000 3.000
CPF N1 C1 C2 120.000 3.000
CPF H1 C1 C2 120.000 3.000
CPF C5 C6 H6 120.000 3.000
CPF C5 C6 C7 120.000 3.000
CPF H6 C6 C7 120.000 3.000
CPF C6 C7 F1 120.000 3.000
CPF C6 C7 C8 120.000 3.000
CPF F1 C7 C8 120.000 3.000
CPF C7 C8 C9 120.000 3.000
CPF C7 C8 N2 120.000 3.000
CPF C9 C8 N2 120.000 3.000
CPF C8 C9 H9 120.000 3.000
CPF C8 C9 C10 120.000 3.000
CPF H9 C9 C10 120.000 3.000
CPF C8 N2 C14 109.500 3.000
CPF C8 N2 C17 109.500 3.000
CPF C14 N2 C17 109.470 3.000
CPF N2 C14 H141 109.470 3.000
CPF N2 C14 H142 109.470 3.000
CPF N2 C14 C15 109.470 3.000
CPF H141 C14 H142 107.900 3.000
CPF H141 C14 C15 109.470 3.000
CPF H142 C14 C15 109.470 3.000
CPF C14 C15 H151 109.470 3.000
CPF C14 C15 H152 109.470 3.000
CPF C14 C15 N3 112.000 3.000
CPF H151 C15 H152 107.900 3.000
CPF H151 C15 N3 109.470 3.000
CPF H152 C15 N3 109.470 3.000
CPF C15 N3 HN3 118.500 3.000
CPF C15 N3 C16 120.000 3.000
CPF HN3 N3 C16 118.500 3.000
CPF N3 C16 H161 109.470 3.000
CPF N3 C16 H162 109.470 3.000
CPF N3 C16 C17 112.000 3.000
CPF H161 C16 H162 107.900 3.000
CPF H161 C16 C17 109.470 3.000
CPF H162 C16 C17 109.470 3.000
CPF C16 C17 H172 109.470 3.000
CPF C16 C17 H171 109.470 3.000
CPF C16 C17 N2 109.470 3.000
CPF H172 C17 H171 107.900 3.000
CPF H172 C17 N2 109.470 3.000
CPF H171 C17 N2 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
CPF CONST_1 O3 C4 C2 C3 0.000 0.000 0
CPF CONST_2 C4 C2 C1 N1 0.000 0.000 0
CPF var_1 C4 C2 C3 O2 -0.222 20.000 1
CPF CONST_3 O3 C4 C5 C6 0.000 0.000 0
CPF CONST_4 C4 C5 C10 N1 0.000 0.000 0
CPF CONST_5 C5 C10 C9 C8 0.000 0.000 0
CPF CONST_6 C5 C10 N1 C1 0.000 0.000 0
CPF var_2 C10 N1 C11 C13 166.013 20.000 1
CPF var_3 N1 C11 C12 C13 -107.503 20.000 3
CPF var_4 N1 C11 C13 C12 107.468 20.000 3
CPF CONST_7 C10 N1 C1 C2 0.000 0.000 0
CPF CONST_8 C4 C5 C6 C7 180.000 0.000 0
CPF CONST_9 C5 C6 C7 C8 0.000 0.000 0
CPF CONST_10 C6 C7 C8 N2 180.000 0.000 0
CPF CONST_11 C7 C8 C9 C10 0.000 0.000 0
CPF var_5 C7 C8 N2 C14 -116.201 20.000 1
CPF var_6 C8 N2 C17 C16 180.000 20.000 1
CPF var_7 C8 N2 C14 C15 180.000 20.000 1
CPF var_8 N2 C14 C15 N3 60.000 20.000 3
CPF var_9 C14 C15 N3 C16 -60.000 20.000 3
CPF var_10 C15 N3 C16 C17 60.000 20.000 3
CPF var_11 N3 C16 C17 N2 -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
CPF chir_01 N2 C8 C17 C14 negativ
CPF chir_02 C11 N1 C12 C13 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
CPF plan-1 C3 0.020
CPF plan-1 O2 0.020
CPF plan-1 O1 0.020
CPF plan-1 C2 0.020
CPF plan-2 C2 0.020
CPF plan-2 C3 0.020
CPF plan-2 C1 0.020
CPF plan-2 C4 0.020
CPF plan-2 N1 0.020
CPF plan-2 H1 0.020
CPF plan-2 C10 0.020
CPF plan-2 C11 0.020
CPF plan-2 C9 0.020
CPF plan-2 C5 0.020
CPF plan-2 C8 0.020
CPF plan-2 C7 0.020
CPF plan-2 C6 0.020
CPF plan-2 H9 0.020
CPF plan-2 N2 0.020
CPF plan-2 F1 0.020
CPF plan-2 H6 0.020
CPF plan-2 O3 0.020
CPF plan-3 N3 0.020
CPF plan-3 C16 0.020
CPF plan-3 C15 0.020
CPF plan-3 HN3 0.020
# ------------------------------------------------------
|
