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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
NIL NIL 'Nilotinib ' non-polymer 61 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NIL
#
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
NIL F1 F F 0.000 0.000 0.000 0.000
NIL C2 C CT 0.000 -0.757 1.017 -0.591
NIL F4 F F 0.000 -0.087 1.500 -1.721
NIL F3 F F 0.000 -0.937 2.059 0.326
NIL C5 C CR6 0.000 -2.100 0.471 -1.001
NIL C6 C CR16 0.000 -2.224 -0.858 -1.358
NIL H6 H H 0.000 -1.356 -1.505 -1.345
NIL C8 C CR6 0.000 -3.461 -1.366 -1.735
NIL N51 N NR5 0.000 -3.585 -2.714 -2.099
NIL C52 C CR15 0.000 -2.588 -3.636 -2.134
NIL H52 H H 0.000 -1.549 -3.454 -1.885
NIL N54 N NRD5 0.000 -3.091 -4.778 -2.517
NIL C55 C CR5 0.000 -4.405 -4.630 -2.745
NIL C58 C CH3 0.000 -5.348 -5.711 -3.208
NIL H58B H H 0.000 -5.012 -6.649 -2.851
NIL H58A H H 0.000 -6.319 -5.517 -2.831
NIL H58 H H 0.000 -5.377 -5.725 -4.266
NIL C56 C CR15 0.000 -4.734 -3.350 -2.491
NIL H56 H H 0.000 -5.718 -2.907 -2.580
NIL C9 C CR16 0.000 -4.573 -0.537 -1.754
NIL H9 H H 0.000 -5.538 -0.930 -2.047
NIL C12 C CR16 0.000 -3.204 1.301 -1.024
NIL H12 H H 0.000 -3.102 2.344 -0.752
NIL C11 C CR6 0.000 -4.445 0.797 -1.395
NIL N14 N NH1 0.000 -5.564 1.637 -1.411
NIL HN14 H H 0.000 -5.465 2.606 -1.679
NIL C16 C C 0.000 -6.774 1.154 -1.070
NIL O17 O O 0.000 -6.908 -0.028 -0.818
NIL C18 C CR6 0.000 -7.941 2.059 -1.007
NIL C19 C CR16 0.000 -9.198 1.558 -0.664
NIL H19 H H 0.000 -9.323 0.504 -0.447
NIL C21 C CR6 0.000 -10.287 2.414 -0.602
NIL C22 C CR6 0.000 -10.126 3.764 -0.890
NIL C27 C CH3 0.000 -11.311 4.692 -0.826
NIL H27B H H 0.000 -11.998 4.338 -0.102
NIL H27A H H 0.000 -10.985 5.663 -0.558
NIL H27 H H 0.000 -11.784 4.727 -1.773
NIL C23 C CR16 0.000 -8.882 4.259 -1.235
NIL H23 H H 0.000 -8.763 5.312 -1.459
NIL C25 C CR16 0.000 -7.791 3.416 -1.295
NIL H25 H H 0.000 -6.819 3.808 -1.565
NIL N31 N NH1 0.000 -11.547 1.919 -0.253
NIL HN31 H H 0.000 -12.378 2.310 -0.674
NIL C33 C CR6 0.000 -11.657 0.891 0.669
NIL N34 N NRD6 0.000 -12.860 0.489 1.048
NIL C35 C CR6 0.000 -12.998 -0.498 1.928
NIL C36 C CR16 0.000 -11.853 -1.100 2.457
NIL H36 H H 0.000 -11.933 -1.904 3.179
NIL C38 C CR16 0.000 -10.616 -0.645 2.038
NIL H38 H H 0.000 -9.708 -1.089 2.427
NIL N40 N NRD6 0.000 -10.554 0.339 1.155
NIL C41 C CR6 0.000 -14.348 -0.951 2.345
NIL C42 C CR16 0.000 -14.495 -1.986 3.267
NIL H42 H H 0.000 -13.616 -2.467 3.678
NIL N44 N NRD6 0.000 -15.692 -2.384 3.644
NIL C45 C CR16 0.000 -16.792 -1.836 3.162
NIL H45 H H 0.000 -17.757 -2.197 3.495
NIL C47 C CR16 0.000 -16.730 -0.808 2.238
NIL H47 H H 0.000 -17.639 -0.366 1.850
NIL C49 C CR16 0.000 -15.493 -0.350 1.817
NIL H49 H H 0.000 -15.416 0.455 1.095
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
NIL F1 n/a C2 START
NIL C2 F1 C5 .
NIL F4 C2 . .
NIL F3 C2 . .
NIL C5 C2 C12 .
NIL C6 C5 C8 .
NIL H6 C6 . .
NIL C8 C6 C9 .
NIL N51 C8 C52 .
NIL C52 N51 N54 .
NIL H52 C52 . .
NIL N54 C52 C55 .
NIL C55 N54 C56 .
NIL C58 C55 H58 .
NIL H58B C58 . .
NIL H58A C58 . .
NIL H58 C58 . .
NIL C56 C55 H56 .
NIL H56 C56 . .
NIL C9 C8 H9 .
NIL H9 C9 . .
NIL C12 C5 C11 .
NIL H12 C12 . .
NIL C11 C12 N14 .
NIL N14 C11 C16 .
NIL HN14 N14 . .
NIL C16 N14 C18 .
NIL O17 C16 . .
NIL C18 C16 C19 .
NIL C19 C18 C21 .
NIL H19 C19 . .
NIL C21 C19 N31 .
NIL C22 C21 C23 .
NIL C27 C22 H27 .
NIL H27B C27 . .
NIL H27A C27 . .
NIL H27 C27 . .
NIL C23 C22 C25 .
NIL H23 C23 . .
NIL C25 C23 H25 .
NIL H25 C25 . .
NIL N31 C21 C33 .
NIL HN31 N31 . .
NIL C33 N31 N34 .
NIL N34 C33 C35 .
NIL C35 N34 C41 .
NIL C36 C35 C38 .
NIL H36 C36 . .
NIL C38 C36 N40 .
NIL H38 C38 . .
NIL N40 C38 . .
NIL C41 C35 C42 .
NIL C42 C41 N44 .
NIL H42 C42 . .
NIL N44 C42 C45 .
NIL C45 N44 C47 .
NIL H45 C45 . .
NIL C47 C45 C49 .
NIL H47 C47 . .
NIL C49 C47 H49 .
NIL H49 C49 . END
NIL C11 C9 . ADD
NIL N51 C56 . ADD
NIL C18 C25 . ADD
NIL C33 N40 . ADD
NIL C41 C49 . 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
NIL O17 C16 double 1.220 0.020
NIL C16 N14 single 1.330 0.020
NIL C18 C16 single 1.500 0.020
NIL N14 C11 single 1.350 0.020
NIL C11 C9 double 1.390 0.020
NIL C11 C12 single 1.390 0.020
NIL C9 C8 single 1.390 0.020
NIL N51 C8 single 1.337 0.020
NIL C8 C6 double 1.390 0.020
NIL N51 C56 single 1.337 0.020
NIL C52 N51 single 1.337 0.020
NIL C56 C55 double 1.387 0.020
NIL C58 C55 single 1.506 0.020
NIL C55 N54 single 1.350 0.020
NIL N54 C52 double 1.350 0.020
NIL C6 C5 single 1.390 0.020
NIL C12 C5 double 1.390 0.020
NIL C5 C2 single 1.500 0.020
NIL F4 C2 single 1.320 0.020
NIL F3 C2 single 1.320 0.020
NIL C2 F1 single 1.320 0.020
NIL C18 C25 double 1.390 0.020
NIL C19 C18 single 1.390 0.020
NIL C25 C23 single 1.390 0.020
NIL C23 C22 double 1.390 0.020
NIL C27 C22 single 1.506 0.020
NIL C22 C21 single 1.487 0.020
NIL C21 C19 double 1.390 0.020
NIL N31 C21 single 1.350 0.020
NIL C33 N31 single 1.350 0.020
NIL C33 N40 double 1.350 0.020
NIL N34 C33 single 1.350 0.020
NIL N40 C38 single 1.337 0.020
NIL C38 C36 double 1.390 0.020
NIL C36 C35 single 1.390 0.020
NIL C35 N34 double 1.350 0.020
NIL C41 C35 single 1.487 0.020
NIL C41 C49 double 1.390 0.020
NIL C42 C41 single 1.390 0.020
NIL C49 C47 single 1.390 0.020
NIL C47 C45 double 1.390 0.020
NIL C45 N44 single 1.337 0.020
NIL N44 C42 double 1.337 0.020
NIL HN14 N14 single 1.010 0.020
NIL H9 C9 single 1.083 0.020
NIL H56 C56 single 1.083 0.020
NIL H58 C58 single 1.059 0.020
NIL H58A C58 single 1.059 0.020
NIL H58B C58 single 1.059 0.020
NIL H52 C52 single 1.083 0.020
NIL H6 C6 single 1.083 0.020
NIL H12 C12 single 1.083 0.020
NIL H25 C25 single 1.083 0.020
NIL H23 C23 single 1.083 0.020
NIL H27 C27 single 1.059 0.020
NIL H27A C27 single 1.059 0.020
NIL H27B C27 single 1.059 0.020
NIL H19 C19 single 1.083 0.020
NIL HN31 N31 single 1.010 0.020
NIL H38 C38 single 1.083 0.020
NIL H36 C36 single 1.083 0.020
NIL H49 C49 single 1.083 0.020
NIL H47 C47 single 1.083 0.020
NIL H45 C45 single 1.083 0.020
NIL H42 C42 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
NIL F1 C2 F4 109.470 3.000
NIL F1 C2 F3 109.470 3.000
NIL F1 C2 C5 109.470 3.000
NIL F4 C2 F3 109.470 3.000
NIL F4 C2 C5 109.470 3.000
NIL F3 C2 C5 109.470 3.000
NIL C2 C5 C6 120.000 3.000
NIL C2 C5 C12 120.000 3.000
NIL C6 C5 C12 120.000 3.000
NIL C5 C6 H6 120.000 3.000
NIL C5 C6 C8 120.000 3.000
NIL H6 C6 C8 120.000 3.000
NIL C6 C8 N51 132.000 3.000
NIL C6 C8 C9 120.000 3.000
NIL N51 C8 C9 132.000 3.000
NIL C8 N51 C52 108.000 3.000
NIL C8 N51 C56 108.000 3.000
NIL C52 N51 C56 108.000 3.000
NIL N51 C52 H52 126.000 3.000
NIL N51 C52 N54 108.000 3.000
NIL H52 C52 N54 126.000 3.000
NIL C52 N54 C55 108.000 3.000
NIL N54 C55 C58 126.000 3.000
NIL N54 C55 C56 108.000 3.000
NIL C58 C55 C56 108.000 3.000
NIL C55 C58 H58B 109.470 3.000
NIL C55 C58 H58A 109.470 3.000
NIL C55 C58 H58 109.470 3.000
NIL H58B C58 H58A 109.470 3.000
NIL H58B C58 H58 109.470 3.000
NIL H58A C58 H58 109.470 3.000
NIL C55 C56 H56 126.000 3.000
NIL C55 C56 N51 108.000 3.000
NIL H56 C56 N51 126.000 3.000
NIL C8 C9 H9 120.000 3.000
NIL C8 C9 C11 120.000 3.000
NIL H9 C9 C11 120.000 3.000
NIL C5 C12 H12 120.000 3.000
NIL C5 C12 C11 120.000 3.000
NIL H12 C12 C11 120.000 3.000
NIL C12 C11 N14 120.000 3.000
NIL C12 C11 C9 120.000 3.000
NIL N14 C11 C9 120.000 3.000
NIL C11 N14 HN14 120.000 3.000
NIL C11 N14 C16 120.000 3.000
NIL HN14 N14 C16 120.000 3.000
NIL N14 C16 O17 123.000 3.000
NIL N14 C16 C18 120.000 3.000
NIL O17 C16 C18 120.500 3.000
NIL C16 C18 C19 120.000 3.000
NIL C16 C18 C25 120.000 3.000
NIL C19 C18 C25 120.000 3.000
NIL C18 C19 H19 120.000 3.000
NIL C18 C19 C21 120.000 3.000
NIL H19 C19 C21 120.000 3.000
NIL C19 C21 C22 120.000 3.000
NIL C19 C21 N31 120.000 3.000
NIL C22 C21 N31 120.000 3.000
NIL C21 C22 C27 120.000 3.000
NIL C21 C22 C23 120.000 3.000
NIL C27 C22 C23 120.000 3.000
NIL C22 C27 H27B 109.470 3.000
NIL C22 C27 H27A 109.470 3.000
NIL C22 C27 H27 109.470 3.000
NIL H27B C27 H27A 109.470 3.000
NIL H27B C27 H27 109.470 3.000
NIL H27A C27 H27 109.470 3.000
NIL C22 C23 H23 120.000 3.000
NIL C22 C23 C25 120.000 3.000
NIL H23 C23 C25 120.000 3.000
NIL C23 C25 H25 120.000 3.000
NIL C23 C25 C18 120.000 3.000
NIL H25 C25 C18 120.000 3.000
NIL C21 N31 HN31 120.000 3.000
NIL C21 N31 C33 120.000 3.000
NIL HN31 N31 C33 120.000 3.000
NIL N31 C33 N34 120.000 3.000
NIL N31 C33 N40 120.000 3.000
NIL N34 C33 N40 120.000 3.000
NIL C33 N34 C35 120.000 3.000
NIL N34 C35 C36 120.000 3.000
NIL N34 C35 C41 120.000 3.000
NIL C36 C35 C41 120.000 3.000
NIL C35 C36 H36 120.000 3.000
NIL C35 C36 C38 120.000 3.000
NIL H36 C36 C38 120.000 3.000
NIL C36 C38 H38 120.000 3.000
NIL C36 C38 N40 120.000 3.000
NIL H38 C38 N40 120.000 3.000
NIL C38 N40 C33 120.000 3.000
NIL C35 C41 C42 120.000 3.000
NIL C35 C41 C49 120.000 3.000
NIL C42 C41 C49 120.000 3.000
NIL C41 C42 H42 120.000 3.000
NIL C41 C42 N44 120.000 3.000
NIL H42 C42 N44 120.000 3.000
NIL C42 N44 C45 120.000 3.000
NIL N44 C45 H45 120.000 3.000
NIL N44 C45 C47 120.000 3.000
NIL H45 C45 C47 120.000 3.000
NIL C45 C47 H47 120.000 3.000
NIL C45 C47 C49 120.000 3.000
NIL H47 C47 C49 120.000 3.000
NIL C47 C49 H49 120.000 3.000
NIL C47 C49 C41 120.000 3.000
NIL H49 C49 C41 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
NIL var_1 F1 C2 C5 C12 150.320 20.000 1
NIL CONST_1 C2 C5 C6 C8 180.000 0.000 0
NIL CONST_2 C5 C6 C8 C9 0.000 0.000 0
NIL var_2 C6 C8 N51 C52 -0.210 20.000 1
NIL CONST_3 C8 N51 C56 C55 180.000 0.000 0
NIL CONST_4 C8 N51 C52 N54 180.000 0.000 0
NIL CONST_5 N51 C52 N54 C55 0.000 0.000 0
NIL CONST_6 C52 N54 C55 C56 0.000 0.000 0
NIL var_3 N54 C55 C58 H58 -89.982 20.000 1
NIL CONST_7 N54 C55 C56 N51 0.000 0.000 0
NIL CONST_8 C6 C8 C9 C11 0.000 0.000 0
NIL CONST_9 C2 C5 C12 C11 180.000 0.000 0
NIL CONST_10 C5 C12 C11 N14 180.000 0.000 0
NIL CONST_11 C12 C11 C9 C8 0.000 0.000 0
NIL var_4 C12 C11 N14 C16 -144.990 20.000 1
NIL CONST_12 C11 N14 C16 C18 180.000 0.000 0
NIL var_5 N14 C16 C18 C19 179.475 20.000 1
NIL CONST_13 C16 C18 C25 C23 180.000 0.000 0
NIL CONST_14 C16 C18 C19 C21 180.000 0.000 0
NIL CONST_15 C18 C19 C21 N31 180.000 0.000 0
NIL CONST_16 C19 C21 C22 C23 0.000 0.000 0
NIL var_6 C21 C22 C27 H27 -90.023 20.000 1
NIL CONST_17 C21 C22 C23 C25 0.000 0.000 0
NIL CONST_18 C22 C23 C25 C18 0.000 0.000 0
NIL var_7 C19 C21 N31 C33 34.763 20.000 1
NIL var_8 C21 N31 C33 N34 175.920 20.000 1
NIL CONST_19 N31 C33 N40 C38 180.000 0.000 0
NIL CONST_20 N31 C33 N34 C35 180.000 0.000 0
NIL CONST_21 C33 N34 C35 C41 180.000 0.000 0
NIL CONST_22 N34 C35 C36 C38 0.000 0.000 0
NIL CONST_23 C35 C36 C38 N40 0.000 0.000 0
NIL CONST_24 C36 C38 N40 C33 0.000 0.000 0
NIL CONST_25 N34 C35 C41 C42 180.000 0.000 0
NIL CONST_26 C35 C41 C49 C47 180.000 0.000 0
NIL CONST_27 C35 C41 C42 N44 180.000 0.000 0
NIL CONST_28 C41 C42 N44 C45 0.000 0.000 0
NIL CONST_29 C42 N44 C45 C47 0.000 0.000 0
NIL CONST_30 N44 C45 C47 C49 0.000 0.000 0
NIL CONST_31 C45 C47 C49 C41 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
NIL chir_01 C2 C5 F4 F3 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
NIL plan-1 C16 0.020
NIL plan-1 O17 0.020
NIL plan-1 N14 0.020
NIL plan-1 C18 0.020
NIL plan-1 HN14 0.020
NIL plan-2 N14 0.020
NIL plan-2 C16 0.020
NIL plan-2 C11 0.020
NIL plan-2 HN14 0.020
NIL plan-3 C11 0.020
NIL plan-3 N14 0.020
NIL plan-3 C9 0.020
NIL plan-3 C12 0.020
NIL plan-3 C8 0.020
NIL plan-3 C6 0.020
NIL plan-3 C5 0.020
NIL plan-3 H9 0.020
NIL plan-3 N51 0.020
NIL plan-3 H6 0.020
NIL plan-3 H12 0.020
NIL plan-3 C2 0.020
NIL plan-3 HN14 0.020
NIL plan-4 N51 0.020
NIL plan-4 C8 0.020
NIL plan-4 C56 0.020
NIL plan-4 C52 0.020
NIL plan-4 C55 0.020
NIL plan-4 N54 0.020
NIL plan-4 H56 0.020
NIL plan-4 C58 0.020
NIL plan-4 H52 0.020
NIL plan-5 C18 0.020
NIL plan-5 C16 0.020
NIL plan-5 C25 0.020
NIL plan-5 C19 0.020
NIL plan-5 C23 0.020
NIL plan-5 C22 0.020
NIL plan-5 C21 0.020
NIL plan-5 H25 0.020
NIL plan-5 H23 0.020
NIL plan-5 C27 0.020
NIL plan-5 N31 0.020
NIL plan-5 H19 0.020
NIL plan-5 HN31 0.020
NIL plan-6 N31 0.020
NIL plan-6 C21 0.020
NIL plan-6 C33 0.020
NIL plan-6 HN31 0.020
NIL plan-7 C33 0.020
NIL plan-7 N31 0.020
NIL plan-7 N40 0.020
NIL plan-7 N34 0.020
NIL plan-7 C38 0.020
NIL plan-7 C36 0.020
NIL plan-7 C35 0.020
NIL plan-7 H38 0.020
NIL plan-7 H36 0.020
NIL plan-7 C41 0.020
NIL plan-7 HN31 0.020
NIL plan-8 C41 0.020
NIL plan-8 C35 0.020
NIL plan-8 C49 0.020
NIL plan-8 C42 0.020
NIL plan-8 C47 0.020
NIL plan-8 C45 0.020
NIL plan-8 N44 0.020
NIL plan-8 H49 0.020
NIL plan-8 H47 0.020
NIL plan-8 H45 0.020
NIL plan-8 H42 0.020
# ------------------------------------------------------
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