# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:53:48 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 E32  E32  7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one  ligand  42  24  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E32
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 E32  F25  F  F     0  -0.312  -1.6202  -3.0955   0.6314
 E32  C24  C  CR6   0   0.517  -0.8727  -2.0116   0.3701
 E32  C23  C  CR16  0  -0.500   0.4834  -2.1028   0.5430
 E32  C8   C  CR6   0   0.219  -1.5038  -0.8524  -0.1027
 E32  N6   N  NT    0  -0.516  -2.8750  -0.8373  -0.2654
 E32  C5   C  CH2   0  -0.282  -3.7246  -1.1970   0.8865
 E32  C7   C  CH2   0  -0.304  -3.5427   0.2098  -1.0214
 E32  C2   C  CH1   0  -0.092  -4.3483   0.9741   0.0217
 E32  N1   N  NH2   0  -0.799  -5.4082   1.7662  -0.5671
 E32  C4   C  CH2   0  -0.485  -4.8752  -0.1836   0.8631
 E32  C9   C  CR16  0  -0.459  -0.6691   0.2249  -0.3996
 E32  C10  C  CR66  0   0.375   0.7138   0.1724  -0.2340
 E32  N11  N  NR6   0  -0.610   1.5209   1.2804  -0.5227
 E32  C12  C  CH1   0  -0.121   0.9115   2.5351  -0.8738
 E32  C14  C  CH2   0  -0.501  -0.0119   3.1970   0.1062
 E32  C13  C  CH2   0  -0.489   1.3357   3.7759  -0.1600
 E32  C15  C  CR6   0   0.515   2.8923   1.1967  -0.5976
 E32  O16  O  O     0  -0.449   3.5914   2.0946  -1.0235
 E32  C17  C  CR56  0   0.338   3.4614  -0.0460  -0.0914
 E32  N21  N  N     0  -0.563   2.6715  -1.0665   0.3341
 E32  C22  C  CR66  0   0.361   1.2845  -1.0129   0.2328
 E32  C20  C  CR15  0  -0.107   3.4991  -2.0575   0.7652
 E32  N18  N  N     0  -0.436   4.7350  -0.3269   0.0426
 E32  C19  C  CR15  0  -0.208   4.7681  -1.5717   0.5754
 E32  H1   H  HCR6  0   0.306   0.9109  -3.0343   0.8899
 E32  H2   H  HCH2  0   0.238  -4.0999  -2.2184   0.8141
 E32  H3   H  HCH2  0   0.234  -3.1529  -1.1184   1.8138
 E32  H4   H  HCH2  0   0.254  -2.8495   0.8261  -1.5897
 E32  H5   H  HCH2  0   0.242  -4.2333  -0.2393  -1.7449
 E32  H6   H  HCH1  0   0.209  -3.6458   1.5657   0.6308
 E32  H7   H  HNH2  0   0.349  -5.9585   2.1932   0.1678
 E32  H8   H  HNH2  0   0.347  -5.0080   2.5391  -1.0849
 E32  H10  H  HCH2  0   0.235  -5.7512  -0.6037   0.3625
 E32  H11  H  HCH2  0   0.254  -5.1756   0.1134   1.8682
 E32  H12  H  HCR6  0   0.298  -1.1081   1.1375  -0.7666
 E32  H13  H  HCH1  0   0.293   0.6621   2.6295  -1.9258
 E32  H14  H  HCH2  0   0.269  -0.8908   3.6840  -0.2968
 E32  H15  H  HCH2  0   0.270  -0.1679   2.7104   1.0608
 E32  H16  H  HCH2  0   0.265   2.0772   3.6850   0.6215
 E32  H17  H  HCH2  0   0.265   1.4160   4.6779  -0.7518
 E32  H18  H  HCR5  0   0.313   3.1437  -2.9949   1.1556
 E32  H19  H  HCR5  0   0.267   5.6960  -2.0729   0.8023

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
_chem_comp_bond.value_dist_neutron
 E32  C13  C14  single    1.491  0.020  1.491
 E32  C13  C12  single    1.493  0.020  1.493
 E32  C14  C12  single    1.500  0.020  1.500
 E32  C4   C5   single    1.533  0.020  1.533
 E32  C4   C2   single    1.525  0.020  1.525
 E32  C5   N6   single    1.476  0.020  1.476
 E32  N1   C2   single    1.448  0.020  1.448
 E32  C12  N11  single    1.438  0.020  1.438
 E32  C2   C7   single    1.524  0.020  1.524
 E32  N6   C7   single    1.454  0.020  1.454
 E32  N6   C8   single    1.381  0.020  1.381
 E32  C9   C8   aromatic  1.395  0.020  1.395
 E32  C9   C10  aromatic  1.394  0.020  1.394
 E32  N11  C10  single    1.401  0.020  1.401
 E32  N11  C15  single    1.376  0.020  1.376
 E32  O16  C15  double    1.215  0.020  1.215
 E32  C8   C24  aromatic  1.402  0.020  1.402
 E32  C10  C22  aromatic  1.396  0.020  1.396
 E32  C15  C17  single    1.458  0.020  1.458
 E32  C24  F25  single    1.342  0.020  1.342
 E32  C24  C23  aromatic  1.370  0.020  1.370
 E32  C22  C23  aromatic  1.388  0.020  1.388
 E32  C22  N21  aromatic  1.392  0.020  1.392
 E32  C17  N21  aromatic  1.359  0.020  1.359
 E32  C17  N18  aromatic  1.311  0.020  1.311
 E32  N21  C20  aromatic  1.361  0.020  1.361
 E32  N18  C19  aromatic  1.354  0.020  1.354
 E32  C20  C19  aromatic  1.372  0.020  1.372
 E32  C23  H1   single    0.930  0.020  1.080
 E32  C5   H2   single    0.970  0.020  1.090
 E32  C5   H3   single    0.970  0.020  1.090
 E32  C7   H4   single    0.970  0.020  1.090
 E32  C7   H5   single    0.970  0.020  1.090
 E32  C2   H6   single    0.970  0.020  1.090
 E32  N1   H7   single    0.890  0.020  1.040
 E32  N1   H8   single    0.890  0.020  1.040
 E32  C4   H10  single    0.970  0.020  1.090
 E32  C4   H11  single    0.970  0.020  1.090
 E32  C9   H12  single    0.930  0.020  1.080
 E32  C12  H13  single    0.970  0.020  1.090
 E32  C14  H14  single    0.970  0.020  1.090
 E32  C14  H15  single    0.970  0.020  1.090
 E32  C13  H16  single    0.970  0.020  1.090
 E32  C13  H17  single    0.970  0.020  1.090
 E32  C20  H18  single    0.930  0.020  1.080
 E32  C19  H19  single    0.930  0.020  1.080

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
 E32  C8   C24  C23  122.90  3.000
 E32  C23  C24  F25  118.22  3.000
 E32  C8   C24  F25  118.85  3.000
 E32  H1   C23  C22  121.32  3.000
 E32  H1   C23  C24  119.26  3.000
 E32  C22  C23  C24  119.40  3.000
 E32  C9   C8   N6   124.10  3.000
 E32  C9   C8   C24  116.16  3.000
 E32  N6   C8   C24  119.73  3.000
 E32  C7   N6   C5   108.48  3.000
 E32  C7   N6   C8   121.68  3.000
 E32  C5   N6   C8   118.49  3.000
 E32  H3   C5   H2   107.69  3.000
 E32  H3   C5   C4   110.99  3.000
 E32  H2   C5   C4   111.08  3.000
 E32  H3   C5   N6   110.11  3.000
 E32  H2   C5   N6   112.00  3.000
 E32  C4   C5   N6   105.01  3.000
 E32  H5   C7   H4   106.78  3.000
 E32  H5   C7   C2   108.92  3.000
 E32  H4   C7   C2   114.23  3.000
 E32  H5   C7   N6   109.72  3.000
 E32  H4   C7   N6   112.77  3.000
 E32  C2   C7   N6   104.37  3.000
 E32  H6   C2   C4   108.84  3.000
 E32  H6   C2   N1   113.43  3.000
 E32  C4   C2   N1   112.74  3.000
 E32  H6   C2   C7   108.10  3.000
 E32  N1   C2   C7   112.52  3.000
 E32  C4   C2   C7   100.35  3.000
 E32  H8   N1   H7   105.31  3.000
 E32  H8   N1   C2   109.64  3.000
 E32  H7   N1   C2   109.47  3.000
 E32  H11  C4   H10  107.83  3.000
 E32  H11  C4   C2   113.39  3.000
 E32  H10  C4   C2   108.42  3.000
 E32  H11  C4   C5   111.88  3.000
 E32  H10  C4   C5   110.76  3.000
 E32  C2   C4   C5   104.52  3.000
 E32  H12  C9   C10  118.47  3.000
 E32  H12  C9   C8   118.88  3.000
 E32  C10  C9   C8   122.65  3.000
 E32  C22  C10  N11  120.33  3.000
 E32  C22  C10  C9   118.51  3.000
 E32  N11  C10  C9   121.16  3.000
 E32  C15  N11  C12  117.52  3.000
 E32  C15  N11  C10  122.50  3.000
 E32  C12  N11  C10  119.75  3.000
 E32  H13  C12  C13  117.15  3.000
 E32  H13  C12  C14  116.96  3.000
 E32  C13  C12  C14   59.73  3.000
 E32  H13  C12  N11  114.20  3.000
 E32  C14  C12  N11  119.09  3.000
 E32  C13  C12  N11  119.20  3.000
 E32  H15  C14  H14  114.42  3.000
 E32  H15  C14  C13  117.53  3.000
 E32  H14  C14  C13  119.53  3.000
 E32  H15  C14  C12  117.79  3.000
 E32  H14  C14  C12  117.06  3.000
 E32  C13  C14  C12   59.89  3.000
 E32  H17  C13  H16  114.50  3.000
 E32  H17  C13  C14  119.24  3.000
 E32  H16  C13  C14  117.28  3.000
 E32  H17  C13  C12  116.90  3.000
 E32  H16  C13  C12  118.08  3.000
 E32  C14  C13  C12   60.38  3.000
 E32  C17  C15  O16  121.81  3.000
 E32  C17  C15  N11  114.97  3.000
 E32  O16  C15  N11  123.20  3.000
 E32  N18  C17  N21  111.83  3.000
 E32  N18  C17  C15  126.69  3.000
 E32  N21  C17  C15  121.47  3.000
 E32  C20  N21  C22  131.07  3.000
 E32  C20  N21  C17  107.01  3.000
 E32  C22  N21  C17  121.84  3.000
 E32  N21  C22  C10  117.67  3.000
 E32  N21  C22  C23  121.93  3.000
 E32  C10  C22  C23  120.37  3.000
 E32  H18  C20  C19  131.63  3.000
 E32  H18  C20  N21  123.26  3.000
 E32  C19  C20  N21  105.12  3.000
 E32  C19  N18  C17  105.12  3.000
 E32  H19  C19  N18  122.06  3.000
 E32  H19  C19  C20  127.01  3.000
 E32  N18  C19  C20  110.93  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
 E32  CONST_01  C10  C9   C8   C24     0.00   0.0  0
 E32  CONST_02  C10  C22  C23  C24     0.00   0.0  0
 E32  CONST_03  N21  C22  C23  C24   180.00   0.0  0
 E32  CONST_04  C9   C8   C24  C23     0.00   0.0  0
 E32  CONST_05  C9   C10  C22  C23     0.00   0.0  0
 E32  CONST_06  C17  N21  C22  C23   180.00   0.0  0
 E32  CONST_07  C20  N21  C22  C23     0.00   0.0  0
 E32  CONST_08  C22  C10  C9   C8      0.00   0.0  0
 E32  CONST_09  C22  C23  C24  C8      0.00   0.0  0
 E32  CONST_10  N21  C22  C10  C9    180.00   0.0  0
 E32  CONST_11  C17  N21  C22  C10     0.00   0.0  0
 E32  CONST_12  C20  N21  C22  C10   180.00   0.0  0
 E32  CONST_13  C19  C20  N21  C17     0.00   0.0  0
 E32  CONST_14  C20  C19  N18  C17     0.00   0.0  0
 E32  CONST_15  C19  N18  C17  N21     0.00   0.0  0
 E32  CONST_16  N18  C19  C20  N21     0.00   0.0  0
 E32  CONST_17  N18  C17  N21  C22   180.00   0.0  0
 E32  CONST_18  C19  C20  N21  C22   180.00   0.0  0
 E32  CONST_19  N18  C17  N21  C20     0.00   0.0  0
 E32  CONST_20  N6   C8   C24  C23   180.00   0.0  0
 E32  CONST_21  C10  C9   C8   N6    180.00   0.0  0
 E32  CONST_22  C17  C15  N11  C10     0.00   0.0  0
 E32  CONST_23  C17  C15  N11  C12   180.00   0.0  0
 E32  CONST_24  N6   C8   C24  F25     0.00   0.0  0
 E32  CONST_25  C9   C8   C24  F25   180.00   0.0  0
 E32  CONST_26  C22  C23  C24  F25   180.00   0.0  0
 E32  CONST_27  O16  C15  N11  C10   180.00   0.0  0
 E32  CONST_28  O16  C15  N11  C12     0.00   0.0  0
 E32  CONST_29  H12  C9   C8   C24   180.00   0.0  0
 E32  CONST_30  H1   C23  C24  C8    180.00   0.0  0
 E32  CONST_31  H18  C20  N21  C17   180.00   0.0  0
 E32  CONST_32  H19  C19  N18  C17   180.00   0.0  0
 E32  Var_01    C5   N6   C8   C24    54.61  30.0  2
 E32  Var_02    C4   C5   N6   C8    137.97  30.0  1
 E32  Var_03    C2   C7   N6   C8   -112.81  30.0  1
 E32  Var_04    C2   C4   C5   N6    -19.84  30.0  1
 E32  Var_05    C13  C12  N11  C10   129.34  30.0  2
 E32  Var_06    C14  C13  C12  N11  -108.58  30.0  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
 E32  chir_01  C2   C4   N1   C7   positiv
 E32  chir_02  C12  C13  C14  N11  both

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
 E32  plan-1  F25  0.020
 E32  plan-1  C24  0.020
 E32  plan-1  C23  0.020
 E32  plan-1  C8   0.020
 E32  plan-1  N6   0.020
 E32  plan-1  C9   0.020
 E32  plan-1  C10  0.020
 E32  plan-1  N11  0.020
 E32  plan-1  C12  0.020
 E32  plan-1  C15  0.020
 E32  plan-1  O16  0.020
 E32  plan-1  C17  0.020
 E32  plan-1  N21  0.020
 E32  plan-1  C22  0.020
 E32  plan-1  C20  0.020
 E32  plan-1  N18  0.020
 E32  plan-1  C19  0.020
 E32  plan-1  H1   0.020
 E32  plan-1  H12  0.020
 E32  plan-1  H18  0.020
 E32  plan-1  H19  0.020

