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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
PZF PZF '(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)' non-polymer 47 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PZF
#
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
PZF F28 F F 0.000 0.000 0.000 0.000
PZF C25 C CR6 0.000 -0.496 -0.929 0.846
PZF C26 C CR16 0.000 -1.854 -1.191 0.866
PZF H26 H H 0.000 -2.519 -0.652 0.203
PZF C24 C CR6 0.000 0.355 -1.619 1.695
PZF F29 F F 0.000 1.682 -1.362 1.678
PZF C23 C CR16 0.000 -0.155 -2.565 2.566
PZF H23 H H 0.000 0.509 -3.101 3.233
PZF C22 C CR6 0.000 -1.514 -2.827 2.584
PZF F27 F F 0.000 -2.013 -3.753 3.433
PZF C21 C CR6 0.000 -2.363 -2.141 1.732
PZF C13 C CH1 0.000 -3.843 -2.426 1.753
PZF H13 H H 0.000 -4.071 -3.210 2.489
PZF C17 C CH1 0.000 -4.326 -2.851 0.350
PZF H17 H H 0.000 -3.486 -2.854 -0.359
PZF N20 N NH2 0.000 -4.952 -4.180 0.408
PZF H202 H H 0.000 -5.015 -4.678 1.288
PZF H201 H H 0.000 -5.324 -4.607 -0.432
PZF C14 C CH2 0.000 -4.632 -1.140 2.077
PZF H141 H H 0.000 -4.069 -0.242 1.813
PZF H142 H H 0.000 -4.918 -1.093 3.130
PZF N15 N NT 0.000 -5.852 -1.227 1.234
PZF C16 C CH2 0.000 -5.366 -1.785 -0.055
PZF H162 H H 0.000 -4.887 -1.023 -0.672
PZF H161 H H 0.000 -6.171 -2.258 -0.621
PZF C12 C CR6 0.000 -6.420 0.024 1.051
PZF N7 N NRD6 0.000 -5.923 1.088 1.674
PZF C11 C CR16 0.000 -7.520 0.185 0.210
PZF H11 H H 0.000 -7.949 -0.661 -0.312
PZF C10 C CR6 0.000 -8.052 1.462 0.060
PZF N9 N NRD6 0.000 -7.494 2.478 0.722
PZF C8 C CR16 0.000 -6.456 2.282 1.507
PZF H8 H H 0.000 -6.026 3.127 2.030
PZF C1 C CR6 0.000 -9.222 1.692 -0.821
PZF C2 C CR16 0.000 -9.805 0.632 -1.511
PZF H2 H H 0.000 -9.399 -0.366 -1.403
PZF N3 N NRD6 0.000 -10.846 0.832 -2.295
PZF C6 C CR16 0.000 -9.758 2.978 -0.972
PZF H6 H H 0.000 -9.327 3.823 -0.448
PZF C5 C CR16 0.000 -10.848 3.141 -1.803
PZF H5 H H 0.000 -11.287 4.121 -1.944
PZF C4 C CR6 0.000 -11.375 2.034 -2.458
PZF O18 O O2 0.000 -12.445 2.188 -3.277
PZF C19 C CH3 0.000 -12.942 1.014 -3.923
PZF H193 H H 0.000 -13.243 0.309 -3.193
PZF H192 H H 0.000 -13.772 1.269 -4.530
PZF H191 H H 0.000 -12.180 0.593 -4.527
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
PZF F28 n/a C25 START
PZF C25 F28 C24 .
PZF C26 C25 H26 .
PZF H26 C26 . .
PZF C24 C25 C23 .
PZF F29 C24 . .
PZF C23 C24 C22 .
PZF H23 C23 . .
PZF C22 C23 C21 .
PZF F27 C22 . .
PZF C21 C22 C13 .
PZF C13 C21 C14 .
PZF H13 C13 . .
PZF C17 C13 N20 .
PZF H17 C17 . .
PZF N20 C17 H201 .
PZF H202 N20 . .
PZF H201 N20 . .
PZF C14 C13 N15 .
PZF H141 C14 . .
PZF H142 C14 . .
PZF N15 C14 C12 .
PZF C16 N15 H161 .
PZF H162 C16 . .
PZF H161 C16 . .
PZF C12 N15 C11 .
PZF N7 C12 . .
PZF C11 C12 C10 .
PZF H11 C11 . .
PZF C10 C11 C1 .
PZF N9 C10 C8 .
PZF C8 N9 H8 .
PZF H8 C8 . .
PZF C1 C10 C6 .
PZF C2 C1 N3 .
PZF H2 C2 . .
PZF N3 C2 . .
PZF C6 C1 C5 .
PZF H6 C6 . .
PZF C5 C6 C4 .
PZF H5 C5 . .
PZF C4 C5 O18 .
PZF O18 C4 C19 .
PZF C19 O18 H191 .
PZF H193 C19 . .
PZF H192 C19 . .
PZF H191 C19 . END
PZF N3 C4 . ADD
PZF C21 C26 . ADD
PZF C8 N7 . ADD
PZF C16 C17 . 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
PZF N3 C4 single 1.350 0.020
PZF N3 C2 double 1.337 0.020
PZF O18 C4 single 1.370 0.020
PZF C4 C5 double 1.390 0.020
PZF C5 C6 single 1.390 0.020
PZF C6 C1 double 1.390 0.020
PZF H6 C6 single 1.083 0.020
PZF C14 C13 single 1.524 0.020
PZF C17 C13 single 1.524 0.020
PZF C13 C21 single 1.480 0.020
PZF H13 C13 single 1.099 0.020
PZF C21 C22 double 1.487 0.020
PZF C21 C26 single 1.390 0.020
PZF C8 N9 single 1.337 0.020
PZF C8 N7 double 1.337 0.020
PZF H8 C8 single 1.083 0.020
PZF C16 N15 single 1.469 0.020
PZF C16 C17 single 1.524 0.020
PZF H161 C16 single 1.092 0.020
PZF H162 C16 single 1.092 0.020
PZF C19 O18 single 1.426 0.020
PZF H191 C19 single 1.059 0.020
PZF H192 C19 single 1.059 0.020
PZF H193 C19 single 1.059 0.020
PZF C26 C25 double 1.390 0.020
PZF H26 C26 single 1.083 0.020
PZF F29 C24 single 1.345 0.020
PZF C23 C24 double 1.390 0.020
PZF C24 C25 single 1.487 0.020
PZF C22 C23 single 1.390 0.020
PZF H23 C23 single 1.083 0.020
PZF F27 C22 single 1.345 0.020
PZF C25 F28 single 1.345 0.020
PZF N20 C17 single 1.450 0.020
PZF H17 C17 single 1.099 0.020
PZF H201 N20 single 1.010 0.020
PZF H202 N20 single 1.010 0.020
PZF C12 N15 single 1.405 0.020
PZF N15 C14 single 1.469 0.020
PZF H141 C14 single 1.092 0.020
PZF H142 C14 single 1.092 0.020
PZF C11 C12 double 1.390 0.020
PZF N7 C12 single 1.350 0.020
PZF C10 C11 single 1.390 0.020
PZF H11 C11 single 1.083 0.020
PZF C1 C10 single 1.487 0.020
PZF N9 C10 double 1.350 0.020
PZF C2 C1 single 1.390 0.020
PZF H5 C5 single 1.083 0.020
PZF H2 C2 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
PZF F28 C25 C26 120.000 3.000
PZF F28 C25 C24 120.000 3.000
PZF C26 C25 C24 120.000 3.000
PZF C25 C26 H26 120.000 3.000
PZF C25 C26 C21 120.000 3.000
PZF H26 C26 C21 120.000 3.000
PZF C25 C24 F29 120.000 3.000
PZF C25 C24 C23 120.000 3.000
PZF F29 C24 C23 120.000 3.000
PZF C24 C23 H23 120.000 3.000
PZF C24 C23 C22 120.000 3.000
PZF H23 C23 C22 120.000 3.000
PZF C23 C22 F27 120.000 3.000
PZF C23 C22 C21 120.000 3.000
PZF F27 C22 C21 120.000 3.000
PZF C22 C21 C13 120.000 3.000
PZF C22 C21 C26 120.000 3.000
PZF C13 C21 C26 120.000 3.000
PZF C21 C13 H13 109.470 3.000
PZF C21 C13 C17 109.470 3.000
PZF C21 C13 C14 109.470 3.000
PZF H13 C13 C17 108.340 3.000
PZF H13 C13 C14 108.340 3.000
PZF C17 C13 C14 111.000 3.000
PZF C13 C17 H17 108.340 3.000
PZF C13 C17 N20 109.470 3.000
PZF C13 C17 C16 111.000 3.000
PZF H17 C17 N20 109.470 3.000
PZF H17 C17 C16 108.340 3.000
PZF N20 C17 C16 109.470 3.000
PZF C17 N20 H202 120.000 3.000
PZF C17 N20 H201 120.000 3.000
PZF H202 N20 H201 120.000 3.000
PZF C13 C14 H141 109.470 3.000
PZF C13 C14 H142 109.470 3.000
PZF C13 C14 N15 109.500 3.000
PZF H141 C14 H142 107.900 3.000
PZF H141 C14 N15 109.470 3.000
PZF H142 C14 N15 109.470 3.000
PZF C14 N15 C16 109.470 3.000
PZF C14 N15 C12 109.500 3.000
PZF C16 N15 C12 109.500 3.000
PZF N15 C16 H162 109.470 3.000
PZF N15 C16 H161 109.470 3.000
PZF N15 C16 C17 109.500 3.000
PZF H162 C16 H161 107.900 3.000
PZF H162 C16 C17 109.470 3.000
PZF H161 C16 C17 109.470 3.000
PZF N15 C12 N7 120.000 3.000
PZF N15 C12 C11 120.000 3.000
PZF N7 C12 C11 120.000 3.000
PZF C12 N7 C8 120.000 3.000
PZF C12 C11 H11 120.000 3.000
PZF C12 C11 C10 120.000 3.000
PZF H11 C11 C10 120.000 3.000
PZF C11 C10 N9 120.000 3.000
PZF C11 C10 C1 120.000 3.000
PZF N9 C10 C1 120.000 3.000
PZF C10 N9 C8 120.000 3.000
PZF N9 C8 H8 120.000 3.000
PZF N9 C8 N7 120.000 3.000
PZF H8 C8 N7 120.000 3.000
PZF C10 C1 C2 120.000 3.000
PZF C10 C1 C6 120.000 3.000
PZF C2 C1 C6 120.000 3.000
PZF C1 C2 H2 120.000 3.000
PZF C1 C2 N3 120.000 3.000
PZF H2 C2 N3 120.000 3.000
PZF C2 N3 C4 120.000 3.000
PZF C1 C6 H6 120.000 3.000
PZF C1 C6 C5 120.000 3.000
PZF H6 C6 C5 120.000 3.000
PZF C6 C5 H5 120.000 3.000
PZF C6 C5 C4 120.000 3.000
PZF H5 C5 C4 120.000 3.000
PZF C5 C4 O18 120.000 3.000
PZF C5 C4 N3 120.000 3.000
PZF O18 C4 N3 120.000 3.000
PZF C4 O18 C19 120.000 3.000
PZF O18 C19 H193 109.470 3.000
PZF O18 C19 H192 109.470 3.000
PZF O18 C19 H191 109.470 3.000
PZF H193 C19 H192 109.470 3.000
PZF H193 C19 H191 109.470 3.000
PZF H192 C19 H191 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
PZF CONST_1 F28 C25 C26 C21 180.000 0.000 0
PZF CONST_2 F28 C25 C24 C23 180.000 0.000 0
PZF CONST_3 C25 C24 C23 C22 0.000 0.000 0
PZF CONST_4 C24 C23 C22 C21 0.000 0.000 0
PZF CONST_5 C23 C22 C21 C13 180.000 0.000 0
PZF CONST_6 C22 C21 C26 C25 0.000 0.000 0
PZF var_1 C22 C21 C13 C14 121.461 20.000 1
PZF var_2 C21 C13 C17 N20 120.000 20.000 3
PZF var_3 C13 C17 N20 H201 179.999 20.000 1
PZF var_4 C21 C13 C14 N15 150.000 20.000 3
PZF var_5 C13 C14 N15 C12 -150.000 20.000 1
PZF var_6 C14 N15 C16 C17 30.000 20.000 1
PZF var_7 N15 C16 C17 C13 -30.000 20.000 3
PZF var_8 C14 N15 C12 C11 175.293 20.000 1
PZF CONST_7 N15 C12 N7 C8 180.000 0.000 0
PZF CONST_8 N15 C12 C11 C10 180.000 0.000 0
PZF CONST_9 C12 C11 C10 C1 180.000 0.000 0
PZF CONST_10 C11 C10 N9 C8 0.000 0.000 0
PZF CONST_11 C10 N9 C8 N7 0.000 0.000 0
PZF CONST_12 N9 C8 N7 C12 0.000 0.000 0
PZF CONST_13 C11 C10 C1 C6 180.000 0.000 0
PZF CONST_14 C10 C1 C2 N3 180.000 0.000 0
PZF CONST_15 C1 C2 N3 C4 0.000 0.000 0
PZF CONST_16 C2 N3 C4 C5 0.000 0.000 0
PZF CONST_17 C10 C1 C6 C5 180.000 0.000 0
PZF CONST_18 C1 C6 C5 C4 0.000 0.000 0
PZF CONST_19 C6 C5 C4 O18 180.000 0.000 0
PZF var_9 C5 C4 O18 C19 179.962 20.000 1
PZF var_10 C4 O18 C19 H191 -59.968 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
PZF chir_01 C13 C21 C17 C14 positiv
PZF chir_02 C17 C13 C16 N20 positiv
PZF chir_03 N15 C16 C14 C12 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
PZF plan-1 N3 0.020
PZF plan-1 C4 0.020
PZF plan-1 C2 0.020
PZF plan-1 C6 0.020
PZF plan-1 C1 0.020
PZF plan-1 C5 0.020
PZF plan-1 O18 0.020
PZF plan-1 H6 0.020
PZF plan-1 C10 0.020
PZF plan-1 H5 0.020
PZF plan-1 H2 0.020
PZF plan-2 C21 0.020
PZF plan-2 C13 0.020
PZF plan-2 C26 0.020
PZF plan-2 C22 0.020
PZF plan-2 C24 0.020
PZF plan-2 C23 0.020
PZF plan-2 C25 0.020
PZF plan-2 H26 0.020
PZF plan-2 F29 0.020
PZF plan-2 H23 0.020
PZF plan-2 F27 0.020
PZF plan-2 F28 0.020
PZF plan-3 C8 0.020
PZF plan-3 N7 0.020
PZF plan-3 N9 0.020
PZF plan-3 H8 0.020
PZF plan-3 C12 0.020
PZF plan-3 C11 0.020
PZF plan-3 C10 0.020
PZF plan-3 N15 0.020
PZF plan-3 H11 0.020
PZF plan-3 C1 0.020
PZF plan-4 N20 0.020
PZF plan-4 C17 0.020
PZF plan-4 H201 0.020
PZF plan-4 H202 0.020
# ------------------------------------------------------
|
