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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
320 320 '2-(4-fluorophenyl)-N-{[3-fluoro-4-(1' non-polymer 47 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_320
#
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
320 F17 F F 0.000 0.000 0.000 0.000
320 C16 C CR6 0.000 -1.206 -0.514 -0.327
320 C15 C CR16 0.000 -2.361 0.060 0.172
320 H15 H H 0.000 -2.300 0.922 0.825
320 C11 C CR6 0.000 -1.286 -1.620 -1.164
320 O10 O O2 0.000 -0.151 -2.185 -1.655
320 C6 C CR6 0.000 0.471 -3.125 -0.900
320 C1 C CR56 0.000 1.582 -3.828 -1.390
320 C7 C CR15 0.000 2.330 -3.809 -2.648
320 H7 H H 0.000 2.125 -3.188 -3.511
320 C8 C CR15 0.000 3.317 -4.709 -2.526
320 H8 H H 0.000 4.057 -4.929 -3.286
320 N9 N NR15 0.000 3.251 -5.310 -1.296
320 HN9 H H 0.000 3.899 -6.050 -0.958
320 C2 C CR56 0.000 2.203 -4.791 -0.576
320 N3 N NRD6 0.000 1.729 -5.034 0.641
320 C4 C CR16 0.000 0.685 -4.391 1.121
320 H4 H H 0.000 0.334 -4.624 2.119
320 C5 C CR16 0.000 0.024 -3.425 0.381
320 H5 H H 0.000 -0.832 -2.909 0.796
320 C12 C CR16 0.000 -2.524 -2.152 -1.495
320 H12 H H 0.000 -2.585 -3.017 -2.143
320 C13 C CR16 0.000 -3.678 -1.579 -0.997
320 H13 H H 0.000 -4.644 -1.995 -1.255
320 C14 C CR6 0.000 -3.599 -0.470 -0.165
320 N18 N NH1 0.000 -4.770 0.110 0.340
320 HN18 H H 0.000 -5.562 -0.471 0.575
320 C19 C C 0.000 -4.840 1.446 0.512
320 O24 O O 0.000 -3.865 2.139 0.297
320 N20 N NH1 0.000 -5.992 2.013 0.923
320 HN20 H H 0.000 -6.802 1.437 1.102
320 C21 C C 0.000 -6.062 3.348 1.095
320 O25 O O 0.000 -5.090 4.039 0.879
320 C22 C CH2 0.000 -7.350 3.982 1.553
320 H22 H H 0.000 -7.629 3.574 2.527
320 H22A H H 0.000 -8.139 3.766 0.829
320 C23 C CR6 0.000 -7.163 5.473 1.666
320 C30 C CR16 0.000 -7.421 6.286 0.577
320 H30 H H 0.000 -7.756 5.850 -0.356
320 C29 C CR16 0.000 -7.251 7.653 0.679
320 H29 H H 0.000 -7.453 8.289 -0.174
320 C26 C CR16 0.000 -6.730 6.027 2.855
320 H26 H H 0.000 -6.523 5.390 3.706
320 C27 C CR16 0.000 -6.560 7.394 2.960
320 H27 H H 0.000 -6.221 7.828 3.892
320 C28 C CR6 0.000 -6.823 8.210 1.871
320 F31 F F 0.000 -6.656 9.546 1.973
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
320 F17 n/a C16 START
320 C16 F17 C11 .
320 C15 C16 H15 .
320 H15 C15 . .
320 C11 C16 C12 .
320 O10 C11 C6 .
320 C6 O10 C1 .
320 C1 C6 C7 .
320 C7 C1 C8 .
320 H7 C7 . .
320 C8 C7 N9 .
320 H8 C8 . .
320 N9 C8 C2 .
320 HN9 N9 . .
320 C2 N9 N3 .
320 N3 C2 C4 .
320 C4 N3 C5 .
320 H4 C4 . .
320 C5 C4 H5 .
320 H5 C5 . .
320 C12 C11 C13 .
320 H12 C12 . .
320 C13 C12 C14 .
320 H13 C13 . .
320 C14 C13 N18 .
320 N18 C14 C19 .
320 HN18 N18 . .
320 C19 N18 N20 .
320 O24 C19 . .
320 N20 C19 C21 .
320 HN20 N20 . .
320 C21 N20 C22 .
320 O25 C21 . .
320 C22 C21 C23 .
320 H22 C22 . .
320 H22A C22 . .
320 C23 C22 C26 .
320 C30 C23 C29 .
320 H30 C30 . .
320 C29 C30 H29 .
320 H29 C29 . .
320 C26 C23 C27 .
320 H26 C26 . .
320 C27 C26 C28 .
320 H27 C27 . .
320 C28 C27 F31 .
320 F31 C28 . END
320 C28 C29 . ADD
320 C14 C15 . ADD
320 C6 C5 . ADD
320 C2 C1 . 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
320 F31 C28 single 1.345 0.020
320 C28 C29 double 1.390 0.020
320 C28 C27 single 1.390 0.020
320 C29 C30 single 1.390 0.020
320 C30 C23 double 1.390 0.020
320 C27 C26 double 1.390 0.020
320 C26 C23 single 1.390 0.020
320 C23 C22 single 1.511 0.020
320 C22 C21 single 1.510 0.020
320 O25 C21 double 1.220 0.020
320 C21 N20 single 1.330 0.020
320 N20 C19 single 1.330 0.020
320 O24 C19 double 1.220 0.020
320 C19 N18 single 1.330 0.020
320 N18 C14 single 1.350 0.020
320 C14 C15 double 1.390 0.020
320 C14 C13 single 1.390 0.020
320 C15 C16 single 1.390 0.020
320 C16 F17 single 1.345 0.020
320 C11 C16 double 1.487 0.020
320 C13 C12 double 1.390 0.020
320 C12 C11 single 1.390 0.020
320 O10 C11 single 1.370 0.020
320 C6 O10 single 1.370 0.020
320 C6 C5 double 1.390 0.020
320 C1 C6 single 1.490 0.020
320 C5 C4 single 1.390 0.020
320 C4 N3 double 1.337 0.020
320 N3 C2 single 1.355 0.020
320 C2 C1 double 1.490 0.020
320 C2 N9 single 1.340 0.020
320 C7 C1 single 1.440 0.020
320 N9 C8 single 1.350 0.020
320 C8 C7 double 1.380 0.020
320 H29 C29 single 1.083 0.020
320 H30 C30 single 1.083 0.020
320 H27 C27 single 1.083 0.020
320 H26 C26 single 1.083 0.020
320 H22 C22 single 1.092 0.020
320 H22A C22 single 1.092 0.020
320 HN20 N20 single 1.010 0.020
320 HN18 N18 single 1.010 0.020
320 H15 C15 single 1.083 0.020
320 H13 C13 single 1.083 0.020
320 H12 C12 single 1.083 0.020
320 H5 C5 single 1.083 0.020
320 H4 C4 single 1.083 0.020
320 HN9 N9 single 1.040 0.020
320 H8 C8 single 1.083 0.020
320 H7 C7 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
320 F17 C16 C15 120.000 3.000
320 F17 C16 C11 120.000 3.000
320 C15 C16 C11 120.000 3.000
320 C16 C15 H15 120.000 3.000
320 C16 C15 C14 120.000 3.000
320 H15 C15 C14 120.000 3.000
320 C16 C11 O10 120.000 3.000
320 C16 C11 C12 120.000 3.000
320 O10 C11 C12 120.000 3.000
320 C11 O10 C6 120.000 3.000
320 O10 C6 C1 120.000 3.000
320 O10 C6 C5 120.000 3.000
320 C1 C6 C5 120.000 3.000
320 C6 C1 C7 132.000 3.000
320 C6 C1 C2 120.000 3.000
320 C7 C1 C2 120.000 3.000
320 C1 C7 H7 108.000 3.000
320 C1 C7 C8 108.000 3.000
320 H7 C7 C8 126.000 3.000
320 C7 C8 H8 126.000 3.000
320 C7 C8 N9 108.000 3.000
320 H8 C8 N9 126.000 3.000
320 C8 N9 HN9 126.000 3.000
320 C8 N9 C2 108.000 3.000
320 HN9 N9 C2 126.000 3.000
320 N9 C2 N3 132.000 3.000
320 N9 C2 C1 108.000 3.000
320 N3 C2 C1 120.000 3.000
320 C2 N3 C4 120.000 3.000
320 N3 C4 H4 120.000 3.000
320 N3 C4 C5 120.000 3.000
320 H4 C4 C5 120.000 3.000
320 C4 C5 H5 120.000 3.000
320 C4 C5 C6 120.000 3.000
320 H5 C5 C6 120.000 3.000
320 C11 C12 H12 120.000 3.000
320 C11 C12 C13 120.000 3.000
320 H12 C12 C13 120.000 3.000
320 C12 C13 H13 120.000 3.000
320 C12 C13 C14 120.000 3.000
320 H13 C13 C14 120.000 3.000
320 C13 C14 N18 120.000 3.000
320 C13 C14 C15 120.000 3.000
320 N18 C14 C15 120.000 3.000
320 C14 N18 HN18 120.000 3.000
320 C14 N18 C19 120.000 3.000
320 HN18 N18 C19 120.000 3.000
320 N18 C19 O24 123.000 3.000
320 N18 C19 N20 120.000 3.000
320 O24 C19 N20 123.000 3.000
320 C19 N20 HN20 120.000 3.000
320 C19 N20 C21 120.000 3.000
320 HN20 N20 C21 120.000 3.000
320 N20 C21 O25 123.000 3.000
320 N20 C21 C22 116.500 3.000
320 O25 C21 C22 120.500 3.000
320 C21 C22 H22 109.470 3.000
320 C21 C22 H22A 109.470 3.000
320 C21 C22 C23 109.470 3.000
320 H22 C22 H22A 107.900 3.000
320 H22 C22 C23 109.470 3.000
320 H22A C22 C23 109.470 3.000
320 C22 C23 C30 120.000 3.000
320 C22 C23 C26 120.000 3.000
320 C30 C23 C26 120.000 3.000
320 C23 C30 H30 120.000 3.000
320 C23 C30 C29 120.000 3.000
320 H30 C30 C29 120.000 3.000
320 C30 C29 H29 120.000 3.000
320 C30 C29 C28 120.000 3.000
320 H29 C29 C28 120.000 3.000
320 C23 C26 H26 120.000 3.000
320 C23 C26 C27 120.000 3.000
320 H26 C26 C27 120.000 3.000
320 C26 C27 H27 120.000 3.000
320 C26 C27 C28 120.000 3.000
320 H27 C27 C28 120.000 3.000
320 C27 C28 F31 120.000 3.000
320 C27 C28 C29 120.000 3.000
320 F31 C28 C29 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
320 CONST_1 F17 C16 C15 C14 180.000 0.000 0
320 CONST_2 F17 C16 C11 C12 180.000 0.000 0
320 var_1 C16 C11 O10 C6 86.622 20.000 1
320 var_2 C11 O10 C6 C1 174.649 20.000 1
320 CONST_3 O10 C6 C5 C4 180.000 0.000 0
320 CONST_4 O10 C6 C1 C7 0.000 0.000 0
320 CONST_5 C6 C1 C7 C8 180.000 0.000 0
320 CONST_6 C1 C7 C8 N9 0.000 0.000 0
320 CONST_7 C7 C8 N9 C2 0.000 0.000 0
320 CONST_8 C8 N9 C2 N3 180.000 0.000 0
320 CONST_9 N9 C2 C1 C6 180.000 0.000 0
320 CONST_10 N9 C2 N3 C4 180.000 0.000 0
320 CONST_11 C2 N3 C4 C5 0.000 0.000 0
320 CONST_12 N3 C4 C5 C6 0.000 0.000 0
320 CONST_13 C16 C11 C12 C13 0.000 0.000 0
320 CONST_14 C11 C12 C13 C14 0.000 0.000 0
320 CONST_15 C12 C13 C14 N18 180.000 0.000 0
320 CONST_16 C13 C14 C15 C16 0.000 0.000 0
320 var_3 C13 C14 N18 C19 -145.045 20.000 1
320 CONST_17 C14 N18 C19 N20 180.000 0.000 0
320 CONST_18 N18 C19 N20 C21 180.000 0.000 0
320 CONST_19 C19 N20 C21 C22 180.000 0.000 0
320 var_4 N20 C21 C22 C23 179.982 20.000 3
320 var_5 C21 C22 C23 C26 -89.701 20.000 2
320 CONST_20 C22 C23 C30 C29 180.000 0.000 0
320 CONST_21 C23 C30 C29 C28 0.000 0.000 0
320 CONST_22 C22 C23 C26 C27 180.000 0.000 0
320 CONST_23 C23 C26 C27 C28 0.000 0.000 0
320 CONST_24 C26 C27 C28 F31 180.000 0.000 0
320 CONST_25 C27 C28 C29 C30 0.000 0.000 0
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
320 plan-1 C28 0.020
320 plan-1 F31 0.020
320 plan-1 C29 0.020
320 plan-1 C27 0.020
320 plan-1 C30 0.020
320 plan-1 C26 0.020
320 plan-1 C23 0.020
320 plan-1 H29 0.020
320 plan-1 H30 0.020
320 plan-1 H27 0.020
320 plan-1 H26 0.020
320 plan-1 C22 0.020
320 plan-2 C21 0.020
320 plan-2 C22 0.020
320 plan-2 O25 0.020
320 plan-2 N20 0.020
320 plan-2 HN20 0.020
320 plan-3 N20 0.020
320 plan-3 C21 0.020
320 plan-3 C19 0.020
320 plan-3 HN20 0.020
320 plan-4 C19 0.020
320 plan-4 N20 0.020
320 plan-4 O24 0.020
320 plan-4 N18 0.020
320 plan-4 HN20 0.020
320 plan-4 HN18 0.020
320 plan-5 N18 0.020
320 plan-5 C19 0.020
320 plan-5 C14 0.020
320 plan-5 HN18 0.020
320 plan-6 C14 0.020
320 plan-6 N18 0.020
320 plan-6 C15 0.020
320 plan-6 C13 0.020
320 plan-6 C16 0.020
320 plan-6 C12 0.020
320 plan-6 C11 0.020
320 plan-6 H15 0.020
320 plan-6 F17 0.020
320 plan-6 H13 0.020
320 plan-6 H12 0.020
320 plan-6 O10 0.020
320 plan-6 HN18 0.020
320 plan-7 C6 0.020
320 plan-7 O10 0.020
320 plan-7 C5 0.020
320 plan-7 C1 0.020
320 plan-7 C4 0.020
320 plan-7 N3 0.020
320 plan-7 H5 0.020
320 plan-7 H4 0.020
320 plan-7 C2 0.020
320 plan-7 N9 0.020
320 plan-7 C8 0.020
320 plan-7 C7 0.020
320 plan-7 HN9 0.020
320 plan-7 H8 0.020
320 plan-7 H7 0.020
# ------------------------------------------------------
|
