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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
PF2 PF2 '2-(4-{(3S,5S)-5-[(3,3-difluoropyrrol' non-polymer 50 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PF2
#
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
PF2 O7 O O 0.000 0.000 0.000 0.000
PF2 C6 C C 0.000 -0.799 -0.220 0.886
PF2 N8 N N 0.000 -0.808 -1.418 1.503
PF2 C9 C CH2 0.000 0.078 -2.566 1.229
PF2 H9 H H 0.000 1.007 -2.479 1.796
PF2 H9A H H 0.000 0.308 -2.629 0.163
PF2 C10 C CH2 0.000 -0.677 -3.834 1.669
PF2 H10A H H 0.000 -0.134 -4.375 2.447
PF2 H10 H H 0.000 -0.865 -4.502 0.826
PF2 C12 C CH2 0.000 -1.713 -1.851 2.596
PF2 H12 H H 0.000 -2.642 -1.278 2.621
PF2 H12A H H 0.000 -1.234 -1.808 3.577
PF2 C11 C CT 0.000 -2.022 -3.325 2.235
PF2 F25 F F 0.000 -3.028 -3.397 1.265
PF2 F26 F F 0.000 -2.384 -4.049 3.376
PF2 C4 C CH1 0.000 -1.782 0.846 1.295
PF2 H4 H H 0.000 -1.886 0.857 2.389
PF2 C5 C CH2 0.000 -3.153 0.576 0.641
PF2 H5 H H 0.000 -3.861 0.107 1.327
PF2 H5A H H 0.000 -3.074 -0.027 -0.267
PF2 C1 C CH1 0.000 -3.649 2.002 0.276
PF2 H1 H H 0.000 -4.113 2.490 1.144
PF2 C2 C CH2 0.000 -2.327 2.708 -0.114
PF2 H2 H H 0.000 -2.394 3.790 0.012
PF2 H2A H H 0.000 -2.034 2.479 -1.140
PF2 N3 N NH1 0.000 -1.320 2.163 0.822
PF2 HN3 H H 0.000 -0.459 2.618 1.091
PF2 N13 N NT 0.000 -4.579 1.962 -0.861
PF2 C14 C CH2 0.000 -5.782 1.186 -0.531
PF2 H14 H H 0.000 -6.319 1.677 0.283
PF2 H14A H H 0.000 -5.492 0.180 -0.220
PF2 C15 C CH2 0.000 -6.686 1.101 -1.763
PF2 H15 H H 0.000 -7.593 0.548 -1.512
PF2 H15A H H 0.000 -6.158 0.584 -2.567
PF2 N16 N NT 0.000 -7.042 2.459 -2.201
PF2 C17 C CH2 0.000 -5.839 3.234 -2.531
PF2 H17 H H 0.000 -6.128 4.240 -2.842
PF2 H17A H H 0.000 -5.301 2.744 -3.345
PF2 C18 C CH2 0.000 -4.934 3.319 -1.299
PF2 H18A H H 0.000 -5.462 3.836 -0.495
PF2 H18 H H 0.000 -4.027 3.872 -1.550
PF2 C19 C CR6 0.000 -7.917 2.420 -3.273
PF2 N20 N NRD6 0.000 -7.595 3.049 -4.394
PF2 C21 C CR16 0.000 -8.407 3.028 -5.437
PF2 H21 H H 0.000 -8.135 3.537 -6.353
PF2 C22 C CR16 0.000 -9.610 2.347 -5.345
PF2 H22 H H 0.000 -10.295 2.316 -6.183
PF2 C24 C CR16 0.000 -9.918 1.705 -4.156
PF2 H24 H H 0.000 -10.850 1.164 -4.051
PF2 N23 N NRD6 0.000 -9.059 1.760 -3.151
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
PF2 O7 n/a C6 START
PF2 C6 O7 C4 .
PF2 N8 C6 C12 .
PF2 C9 N8 C10 .
PF2 H9 C9 . .
PF2 H9A C9 . .
PF2 C10 C9 H10 .
PF2 H10A C10 . .
PF2 H10 C10 . .
PF2 C12 N8 C11 .
PF2 H12 C12 . .
PF2 H12A C12 . .
PF2 C11 C12 F26 .
PF2 F25 C11 . .
PF2 F26 C11 . .
PF2 C4 C6 C5 .
PF2 H4 C4 . .
PF2 C5 C4 C1 .
PF2 H5 C5 . .
PF2 H5A C5 . .
PF2 C1 C5 N13 .
PF2 H1 C1 . .
PF2 C2 C1 N3 .
PF2 H2 C2 . .
PF2 H2A C2 . .
PF2 N3 C2 HN3 .
PF2 HN3 N3 . .
PF2 N13 C1 C14 .
PF2 C14 N13 C15 .
PF2 H14 C14 . .
PF2 H14A C14 . .
PF2 C15 C14 N16 .
PF2 H15 C15 . .
PF2 H15A C15 . .
PF2 N16 C15 C19 .
PF2 C17 N16 C18 .
PF2 H17 C17 . .
PF2 H17A C17 . .
PF2 C18 C17 H18 .
PF2 H18A C18 . .
PF2 H18 C18 . .
PF2 C19 N16 N20 .
PF2 N20 C19 C21 .
PF2 C21 N20 C22 .
PF2 H21 C21 . .
PF2 C22 C21 C24 .
PF2 H22 C22 . .
PF2 C24 C22 N23 .
PF2 H24 C24 . .
PF2 N23 C24 . END
PF2 C11 C10 . ADD
PF2 C4 N3 . ADD
PF2 N13 C18 . ADD
PF2 C19 N23 . 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
PF2 F26 C11 single 1.320 0.020
PF2 C11 C10 single 1.524 0.020
PF2 C11 C12 single 1.524 0.020
PF2 F25 C11 single 1.320 0.020
PF2 C10 C9 single 1.524 0.020
PF2 H10 C10 single 1.092 0.020
PF2 H10A C10 single 1.092 0.020
PF2 C9 N8 single 1.455 0.020
PF2 H9 C9 single 1.092 0.020
PF2 H9A C9 single 1.092 0.020
PF2 C12 N8 single 1.455 0.020
PF2 H12 C12 single 1.092 0.020
PF2 H12A C12 single 1.092 0.020
PF2 N8 C6 single 1.330 0.020
PF2 C4 C6 single 1.500 0.020
PF2 C6 O7 double 1.220 0.020
PF2 C5 C4 single 1.524 0.020
PF2 C4 N3 single 1.450 0.020
PF2 H4 C4 single 1.099 0.020
PF2 N3 C2 single 1.450 0.020
PF2 HN3 N3 single 1.010 0.020
PF2 C2 C1 single 1.524 0.020
PF2 H2 C2 single 1.092 0.020
PF2 H2A C2 single 1.092 0.020
PF2 C1 C5 single 1.524 0.020
PF2 H5 C5 single 1.092 0.020
PF2 H5A C5 single 1.092 0.020
PF2 N13 C1 single 1.469 0.020
PF2 H1 C1 single 1.099 0.020
PF2 N13 C18 single 1.469 0.020
PF2 C14 N13 single 1.469 0.020
PF2 C18 C17 single 1.524 0.020
PF2 H18 C18 single 1.092 0.020
PF2 H18A C18 single 1.092 0.020
PF2 C17 N16 single 1.469 0.020
PF2 H17 C17 single 1.092 0.020
PF2 H17A C17 single 1.092 0.020
PF2 C19 N16 single 1.405 0.020
PF2 N16 C15 single 1.469 0.020
PF2 C15 C14 single 1.524 0.020
PF2 H15 C15 single 1.092 0.020
PF2 H15A C15 single 1.092 0.020
PF2 H14 C14 single 1.092 0.020
PF2 H14A C14 single 1.092 0.020
PF2 C19 N23 double 1.350 0.020
PF2 N20 C19 single 1.350 0.020
PF2 N23 C24 single 1.337 0.020
PF2 C24 C22 double 1.390 0.020
PF2 H24 C24 single 1.083 0.020
PF2 C22 C21 single 1.390 0.020
PF2 H22 C22 single 1.083 0.020
PF2 C21 N20 double 1.337 0.020
PF2 H21 C21 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
PF2 O7 C6 N8 123.000 3.000
PF2 O7 C6 C4 120.500 3.000
PF2 N8 C6 C4 116.500 3.000
PF2 C6 N8 C9 127.000 3.000
PF2 C6 N8 C12 127.000 3.000
PF2 C9 N8 C12 120.000 3.000
PF2 N8 C9 H9 109.470 3.000
PF2 N8 C9 H9A 109.470 3.000
PF2 N8 C9 C10 105.000 3.000
PF2 H9 C9 H9A 107.900 3.000
PF2 H9 C9 C10 109.470 3.000
PF2 H9A C9 C10 109.470 3.000
PF2 C9 C10 H10A 109.470 3.000
PF2 C9 C10 H10 109.470 3.000
PF2 C9 C10 C11 111.000 3.000
PF2 H10A C10 H10 107.900 3.000
PF2 H10A C10 C11 109.470 3.000
PF2 H10 C10 C11 109.470 3.000
PF2 N8 C12 H12 109.470 3.000
PF2 N8 C12 H12A 109.470 3.000
PF2 N8 C12 C11 109.500 3.000
PF2 H12 C12 H12A 107.900 3.000
PF2 H12 C12 C11 109.470 3.000
PF2 H12A C12 C11 109.470 3.000
PF2 C12 C11 F25 109.470 3.000
PF2 C12 C11 F26 109.470 3.000
PF2 C12 C11 C10 111.000 3.000
PF2 F25 C11 F26 109.470 3.000
PF2 F25 C11 C10 109.470 3.000
PF2 F26 C11 C10 109.470 3.000
PF2 C6 C4 H4 108.810 3.000
PF2 C6 C4 C5 109.470 3.000
PF2 C6 C4 N3 111.600 3.000
PF2 H4 C4 C5 108.340 3.000
PF2 H4 C4 N3 108.550 3.000
PF2 C5 C4 N3 110.000 3.000
PF2 C4 C5 H5 109.470 3.000
PF2 C4 C5 H5A 109.470 3.000
PF2 C4 C5 C1 111.000 3.000
PF2 H5 C5 H5A 107.900 3.000
PF2 H5 C5 C1 109.470 3.000
PF2 H5A C5 C1 109.470 3.000
PF2 C5 C1 H1 108.340 3.000
PF2 C5 C1 C2 109.470 3.000
PF2 C5 C1 N13 109.500 3.000
PF2 H1 C1 C2 108.340 3.000
PF2 H1 C1 N13 109.500 3.000
PF2 C2 C1 N13 109.500 3.000
PF2 C1 C2 H2 109.470 3.000
PF2 C1 C2 H2A 109.470 3.000
PF2 C1 C2 N3 110.000 3.000
PF2 H2 C2 H2A 107.900 3.000
PF2 H2 C2 N3 109.470 3.000
PF2 H2A C2 N3 109.470 3.000
PF2 C2 N3 HN3 118.500 3.000
PF2 C2 N3 C4 120.000 3.000
PF2 HN3 N3 C4 118.500 3.000
PF2 C1 N13 C14 109.470 3.000
PF2 C1 N13 C18 109.470 3.000
PF2 C14 N13 C18 109.470 3.000
PF2 N13 C14 H14 109.470 3.000
PF2 N13 C14 H14A 109.470 3.000
PF2 N13 C14 C15 109.470 3.000
PF2 H14 C14 H14A 107.900 3.000
PF2 H14 C14 C15 109.470 3.000
PF2 H14A C14 C15 109.470 3.000
PF2 C14 C15 H15 109.470 3.000
PF2 C14 C15 H15A 109.470 3.000
PF2 C14 C15 N16 109.470 3.000
PF2 H15 C15 H15A 107.900 3.000
PF2 H15 C15 N16 109.470 3.000
PF2 H15A C15 N16 109.470 3.000
PF2 C15 N16 C17 109.470 3.000
PF2 C15 N16 C19 109.500 3.000
PF2 C17 N16 C19 109.500 3.000
PF2 N16 C17 H17 109.470 3.000
PF2 N16 C17 H17A 109.470 3.000
PF2 N16 C17 C18 109.470 3.000
PF2 H17 C17 H17A 107.900 3.000
PF2 H17 C17 C18 109.470 3.000
PF2 H17A C17 C18 109.470 3.000
PF2 C17 C18 H18A 109.470 3.000
PF2 C17 C18 H18 109.470 3.000
PF2 C17 C18 N13 109.470 3.000
PF2 H18A C18 H18 107.900 3.000
PF2 H18A C18 N13 109.470 3.000
PF2 H18 C18 N13 109.470 3.000
PF2 N16 C19 N20 120.000 3.000
PF2 N16 C19 N23 120.000 3.000
PF2 N20 C19 N23 120.000 3.000
PF2 C19 N20 C21 120.000 3.000
PF2 N20 C21 H21 120.000 3.000
PF2 N20 C21 C22 120.000 3.000
PF2 H21 C21 C22 120.000 3.000
PF2 C21 C22 H22 120.000 3.000
PF2 C21 C22 C24 120.000 3.000
PF2 H22 C22 C24 120.000 3.000
PF2 C22 C24 H24 120.000 3.000
PF2 C22 C24 N23 120.000 3.000
PF2 H24 C24 N23 120.000 3.000
PF2 C24 N23 C19 120.000 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
PF2 CONST_1 O7 C6 N8 C12 180.000 0.000 0
PF2 var_1 C6 N8 C9 C10 -150.000 20.000 1
PF2 var_2 N8 C9 C10 C11 0.000 20.000 3
PF2 var_3 C6 N8 C12 C11 150.000 20.000 1
PF2 var_4 N8 C12 C11 F26 150.000 20.000 1
PF2 var_5 C12 C11 C10 C9 -30.000 20.000 1
PF2 var_6 O7 C6 C4 C5 99.717 20.000 3
PF2 var_7 C6 C4 N3 C2 120.000 20.000 3
PF2 var_8 C6 C4 C5 C1 -150.000 20.000 3
PF2 var_9 C4 C5 C1 N13 150.000 20.000 3
PF2 var_10 C5 C1 C2 N3 -30.000 20.000 3
PF2 var_11 C1 C2 N3 C4 30.000 20.000 3
PF2 var_12 C5 C1 N13 C14 62.339 20.000 1
PF2 var_13 C1 N13 C18 C17 180.000 20.000 1
PF2 var_14 C1 N13 C14 C15 180.000 20.000 1
PF2 var_15 N13 C14 C15 N16 -60.000 20.000 3
PF2 var_16 C14 C15 N16 C19 180.000 20.000 1
PF2 var_17 C15 N16 C17 C18 -60.000 20.000 1
PF2 var_18 N16 C17 C18 N13 60.000 20.000 3
PF2 var_19 C15 N16 C19 N20 -124.098 20.000 1
PF2 CONST_2 N16 C19 N23 C24 180.000 0.000 0
PF2 CONST_3 N16 C19 N20 C21 180.000 0.000 0
PF2 CONST_4 C19 N20 C21 C22 0.000 0.000 0
PF2 CONST_5 N20 C21 C22 C24 0.000 0.000 0
PF2 CONST_6 C21 C22 C24 N23 0.000 0.000 0
PF2 CONST_7 C22 C24 N23 C19 0.000 0.000 0
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
PF2 chir_01 C11 F26 F25 C10 positiv
PF2 chir_02 C4 C6 N3 C5 negativ
PF2 chir_03 C1 C2 C5 N13 positiv
PF2 chir_04 N13 C1 C18 C14 positiv
PF2 chir_05 N16 C17 C15 C19 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
PF2 plan-1 N8 0.020
PF2 plan-1 C9 0.020
PF2 plan-1 C12 0.020
PF2 plan-1 C6 0.020
PF2 plan-2 C6 0.020
PF2 plan-2 N8 0.020
PF2 plan-2 O7 0.020
PF2 plan-2 C4 0.020
PF2 plan-3 N3 0.020
PF2 plan-3 C4 0.020
PF2 plan-3 C2 0.020
PF2 plan-3 HN3 0.020
PF2 plan-4 C19 0.020
PF2 plan-4 N16 0.020
PF2 plan-4 N23 0.020
PF2 plan-4 N20 0.020
PF2 plan-4 C24 0.020
PF2 plan-4 C22 0.020
PF2 plan-4 C21 0.020
PF2 plan-4 H24 0.020
PF2 plan-4 H22 0.020
PF2 plan-4 H21 0.020
# ------------------------------------------------------
|
