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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
PIX PIX '4-(3-{[5-(trifluoromethyl)pyridin-2-' non-polymer 46 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIX
#
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
PIX F27 F F 0.000 0.000 0.000 0.000
PIX C25 C CT 0.000 -0.764 1.168 -0.092
PIX F28 F F 0.000 -0.211 2.012 -1.062
PIX F26 F F 0.000 -0.772 1.821 1.145
PIX C24 C CR6 0.000 -2.176 0.814 -0.482
PIX C21 C CR16 0.000 -2.429 -0.305 -1.263
PIX H21 H H 0.000 -1.618 -0.938 -1.603
PIX C20 C CR16 0.000 -3.741 -0.594 -1.598
PIX H20 H H 0.000 -3.974 -1.459 -2.206
PIX C23 C CR16 0.000 -3.232 1.604 -0.070
PIX H23 H H 0.000 -3.039 2.481 0.536
PIX N24 N NRD6 0.000 -4.472 1.303 -0.405
PIX C19 C CR6 0.000 -4.754 0.241 -1.143
PIX O18 O O2 0.000 -6.044 -0.031 -1.465
PIX C16 C CR6 0.000 -6.995 0.872 -1.106
PIX C15 C CR16 0.000 -7.058 2.103 -1.741
PIX H15 H H 0.000 -6.349 2.347 -2.522
PIX C14 C CR16 0.000 -8.027 3.019 -1.375
PIX H14 H H 0.000 -8.077 3.981 -1.870
PIX C13 C CR16 0.000 -8.931 2.708 -0.376
PIX H13 H H 0.000 -9.688 3.427 -0.090
PIX C17 C CR16 0.000 -7.900 0.565 -0.101
PIX H17 H H 0.000 -7.846 -0.393 0.403
PIX C12 C CR6 0.000 -8.870 1.480 0.257
PIX C7 C CH2 0.000 -9.857 1.144 1.345
PIX H71C H H 0.000 -10.157 2.059 1.859
PIX H72C H H 0.000 -9.393 0.462 2.060
PIX C6 C CH1 0.000 -11.088 0.477 0.726
PIX H6 H H 0.000 -11.502 1.125 -0.059
PIX C1 C CH2 0.000 -12.143 0.249 1.812
PIX H11C H H 0.000 -12.412 1.205 2.266
PIX H12C H H 0.000 -11.740 -0.417 2.578
PIX C2 C CH2 0.000 -13.387 -0.387 1.183
PIX H22C H H 0.000 -13.845 0.313 0.482
PIX H21C H H 0.000 -14.106 -0.642 1.964
PIX C5 C CH2 0.000 -10.685 -0.865 0.122
PIX H51C H H 0.000 -10.299 -1.517 0.908
PIX H52C H H 0.000 -9.910 -0.707 -0.632
PIX C4 C CH2 0.000 -11.909 -1.517 -0.530
PIX H41C H H 0.000 -11.651 -2.519 -0.880
PIX H42C H H 0.000 -12.244 -0.912 -1.375
PIX N3 N N 0.000 -12.985 -1.606 0.467
PIX C8 C C 0.000 -13.586 -2.784 0.725
PIX O9 O O 0.000 -14.471 -2.846 1.556
PIX OXT O OH1 0.000 -13.203 -3.894 0.066
PIX HOT H H 0.000 -13.727 -4.650 0.368
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
PIX F27 n/a C25 START
PIX C25 F27 C24 .
PIX F28 C25 . .
PIX F26 C25 . .
PIX C24 C25 C23 .
PIX C21 C24 C20 .
PIX H21 C21 . .
PIX C20 C21 H20 .
PIX H20 C20 . .
PIX C23 C24 N24 .
PIX H23 C23 . .
PIX N24 C23 C19 .
PIX C19 N24 O18 .
PIX O18 C19 C16 .
PIX C16 O18 C17 .
PIX C15 C16 C14 .
PIX H15 C15 . .
PIX C14 C15 C13 .
PIX H14 C14 . .
PIX C13 C14 H13 .
PIX H13 C13 . .
PIX C17 C16 C12 .
PIX H17 C17 . .
PIX C12 C17 C7 .
PIX C7 C12 C6 .
PIX H71C C7 . .
PIX H72C C7 . .
PIX C6 C7 C5 .
PIX H6 C6 . .
PIX C1 C6 C2 .
PIX H11C C1 . .
PIX H12C C1 . .
PIX C2 C1 H21C .
PIX H22C C2 . .
PIX H21C C2 . .
PIX C5 C6 C4 .
PIX H51C C5 . .
PIX H52C C5 . .
PIX C4 C5 N3 .
PIX H41C C4 . .
PIX H42C C4 . .
PIX N3 C4 C8 .
PIX C8 N3 OXT .
PIX O9 C8 . .
PIX OXT C8 HOT .
PIX HOT OXT . END
PIX N3 C2 . ADD
PIX C12 C13 . ADD
PIX C19 C20 . 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
PIX O9 C8 double 1.220 0.020
PIX C8 N3 single 1.330 0.020
PIX OXT C8 single 1.330 0.020
PIX N3 C2 single 1.455 0.020
PIX N3 C4 single 1.455 0.020
PIX C2 C1 single 1.524 0.020
PIX C1 C6 single 1.524 0.020
PIX C4 C5 single 1.524 0.020
PIX C5 C6 single 1.524 0.020
PIX C6 C7 single 1.524 0.020
PIX C7 C12 single 1.511 0.020
PIX C12 C13 single 1.390 0.020
PIX C12 C17 double 1.390 0.020
PIX C13 C14 double 1.390 0.020
PIX C14 C15 single 1.390 0.020
PIX C15 C16 double 1.390 0.020
PIX C17 C16 single 1.390 0.020
PIX C16 O18 single 1.370 0.020
PIX O18 C19 single 1.370 0.020
PIX C19 C20 single 1.390 0.020
PIX C19 N24 double 1.350 0.020
PIX C20 C21 double 1.390 0.020
PIX C21 C24 single 1.390 0.020
PIX N24 C23 single 1.337 0.020
PIX C23 C24 double 1.390 0.020
PIX C24 C25 single 1.500 0.020
PIX F28 C25 single 1.320 0.020
PIX F26 C25 single 1.320 0.020
PIX C25 F27 single 1.320 0.020
PIX HOT OXT single 0.967 0.020
PIX H21C C2 single 1.092 0.020
PIX H22C C2 single 1.092 0.020
PIX H41C C4 single 1.092 0.020
PIX H42C C4 single 1.092 0.020
PIX H11C C1 single 1.092 0.020
PIX H12C C1 single 1.092 0.020
PIX H6 C6 single 1.099 0.020
PIX H51C C5 single 1.092 0.020
PIX H52C C5 single 1.092 0.020
PIX H71C C7 single 1.092 0.020
PIX H72C C7 single 1.092 0.020
PIX H13 C13 single 1.083 0.020
PIX H17 C17 single 1.083 0.020
PIX H14 C14 single 1.083 0.020
PIX H15 C15 single 1.083 0.020
PIX H20 C20 single 1.083 0.020
PIX H21 C21 single 1.083 0.020
PIX H23 C23 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
PIX F27 C25 F28 109.470 3.000
PIX F27 C25 F26 109.470 3.000
PIX F27 C25 C24 109.470 3.000
PIX F28 C25 F26 109.470 3.000
PIX F28 C25 C24 109.470 3.000
PIX F26 C25 C24 109.470 3.000
PIX C25 C24 C21 120.000 3.000
PIX C25 C24 C23 120.000 3.000
PIX C21 C24 C23 120.000 3.000
PIX C24 C21 H21 120.000 3.000
PIX C24 C21 C20 120.000 3.000
PIX H21 C21 C20 120.000 3.000
PIX C21 C20 H20 120.000 3.000
PIX C21 C20 C19 120.000 3.000
PIX H20 C20 C19 120.000 3.000
PIX C24 C23 H23 120.000 3.000
PIX C24 C23 N24 120.000 3.000
PIX H23 C23 N24 120.000 3.000
PIX C23 N24 C19 120.000 3.000
PIX N24 C19 O18 120.000 3.000
PIX N24 C19 C20 120.000 3.000
PIX O18 C19 C20 120.000 3.000
PIX C19 O18 C16 120.000 3.000
PIX O18 C16 C15 120.000 3.000
PIX O18 C16 C17 120.000 3.000
PIX C15 C16 C17 120.000 3.000
PIX C16 C15 H15 120.000 3.000
PIX C16 C15 C14 120.000 3.000
PIX H15 C15 C14 120.000 3.000
PIX C15 C14 H14 120.000 3.000
PIX C15 C14 C13 120.000 3.000
PIX H14 C14 C13 120.000 3.000
PIX C14 C13 H13 120.000 3.000
PIX C14 C13 C12 120.000 3.000
PIX H13 C13 C12 120.000 3.000
PIX C16 C17 H17 120.000 3.000
PIX C16 C17 C12 120.000 3.000
PIX H17 C17 C12 120.000 3.000
PIX C17 C12 C7 120.000 3.000
PIX C17 C12 C13 120.000 3.000
PIX C7 C12 C13 120.000 3.000
PIX C12 C7 H71C 109.470 3.000
PIX C12 C7 H72C 109.470 3.000
PIX C12 C7 C6 109.470 3.000
PIX H71C C7 H72C 107.900 3.000
PIX H71C C7 C6 109.470 3.000
PIX H72C C7 C6 109.470 3.000
PIX C7 C6 H6 108.340 3.000
PIX C7 C6 C1 109.470 3.000
PIX C7 C6 C5 109.470 3.000
PIX H6 C6 C1 108.340 3.000
PIX H6 C6 C5 108.340 3.000
PIX C1 C6 C5 109.470 3.000
PIX C6 C1 H11C 109.470 3.000
PIX C6 C1 H12C 109.470 3.000
PIX C6 C1 C2 111.000 3.000
PIX H11C C1 H12C 107.900 3.000
PIX H11C C1 C2 109.470 3.000
PIX H12C C1 C2 109.470 3.000
PIX C1 C2 H22C 109.470 3.000
PIX C1 C2 H21C 109.470 3.000
PIX C1 C2 N3 105.000 3.000
PIX H22C C2 H21C 107.900 3.000
PIX H22C C2 N3 109.470 3.000
PIX H21C C2 N3 109.470 3.000
PIX C6 C5 H51C 109.470 3.000
PIX C6 C5 H52C 109.470 3.000
PIX C6 C5 C4 111.000 3.000
PIX H51C C5 H52C 107.900 3.000
PIX H51C C5 C4 109.470 3.000
PIX H52C C5 C4 109.470 3.000
PIX C5 C4 H41C 109.470 3.000
PIX C5 C4 H42C 109.470 3.000
PIX C5 C4 N3 105.000 3.000
PIX H41C C4 H42C 107.900 3.000
PIX H41C C4 N3 109.470 3.000
PIX H42C C4 N3 109.470 3.000
PIX C4 N3 C8 127.000 3.000
PIX C4 N3 C2 120.000 3.000
PIX C8 N3 C2 127.000 3.000
PIX N3 C8 O9 123.000 3.000
PIX N3 C8 OXT 120.000 3.000
PIX O9 C8 OXT 119.000 3.000
PIX C8 OXT HOT 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
PIX var_1 F27 C25 C24 C23 150.300 20.000 1
PIX CONST_1 C25 C24 C21 C20 180.000 0.000 0
PIX CONST_2 C24 C21 C20 C19 0.000 0.000 0
PIX CONST_3 C25 C24 C23 N24 180.000 0.000 0
PIX CONST_4 C24 C23 N24 C19 0.000 0.000 0
PIX CONST_5 C23 N24 C19 O18 180.000 0.000 0
PIX CONST_6 N24 C19 C20 C21 0.000 0.000 0
PIX var_2 N24 C19 O18 C16 5.508 20.000 1
PIX var_3 C19 O18 C16 C17 -109.712 20.000 1
PIX CONST_7 O18 C16 C15 C14 180.000 0.000 0
PIX CONST_8 C16 C15 C14 C13 0.000 0.000 0
PIX CONST_9 C15 C14 C13 C12 0.000 0.000 0
PIX CONST_10 O18 C16 C17 C12 180.000 0.000 0
PIX CONST_11 C16 C17 C12 C7 180.000 0.000 0
PIX CONST_12 C17 C12 C13 C14 0.000 0.000 0
PIX var_4 C17 C12 C7 C6 -90.365 20.000 2
PIX var_5 C12 C7 C6 C5 65.237 20.000 3
PIX var_6 C7 C6 C1 C2 180.000 20.000 3
PIX var_7 C6 C1 C2 N3 60.000 20.000 3
PIX var_8 C7 C6 C5 C4 180.000 20.000 3
PIX var_9 C6 C5 C4 N3 -60.000 20.000 3
PIX var_10 C5 C4 N3 C8 -120.000 20.000 1
PIX var_11 C4 N3 C2 C1 -60.000 20.000 1
PIX CONST_13 C4 N3 C8 OXT 0.000 0.000 0
PIX var_12 N3 C8 OXT HOT 179.713 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
PIX chir_01 C6 C1 C5 C7 positiv
PIX chir_02 C25 C24 F28 F26 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
PIX plan-1 C8 0.020
PIX plan-1 O9 0.020
PIX plan-1 N3 0.020
PIX plan-1 OXT 0.020
PIX plan-2 N3 0.020
PIX plan-2 C8 0.020
PIX plan-2 C2 0.020
PIX plan-2 C4 0.020
PIX plan-3 C12 0.020
PIX plan-3 C7 0.020
PIX plan-3 C13 0.020
PIX plan-3 C17 0.020
PIX plan-3 C14 0.020
PIX plan-3 C15 0.020
PIX plan-3 C16 0.020
PIX plan-3 H13 0.020
PIX plan-3 H14 0.020
PIX plan-3 H15 0.020
PIX plan-3 H17 0.020
PIX plan-3 O18 0.020
PIX plan-4 C19 0.020
PIX plan-4 O18 0.020
PIX plan-4 C20 0.020
PIX plan-4 N24 0.020
PIX plan-4 C21 0.020
PIX plan-4 C23 0.020
PIX plan-4 C24 0.020
PIX plan-4 H20 0.020
PIX plan-4 H21 0.020
PIX plan-4 H23 0.020
PIX plan-4 C25 0.020
# ------------------------------------------------------
|
