# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 04:02:20 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: ~{N}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{H}-imidazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c2c[nH]c(n2)C(=O)N3CCCC3
#
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
 UWZ  UWZ  ~{N}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{H}-imidazole-4-carboxamide  ligand  54  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UWZ
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
 UWZ  F1   F  F     0  -0.332  18.3833  19.9556  55.8548
 UWZ  C16  C  CH1   0   0.668  17.7822  19.3498  54.8056
 UWZ  F    F  F     0  -0.338  18.6610  18.4190  54.3580
 UWZ  O2   O  O2    0  -0.502  16.5987  18.7978  55.1555
 UWZ  C12  C  CR6   0   0.332  16.4209  18.0039  56.2701
 UWZ  C11  C  CR16  0  -0.334  17.4224  17.2432  56.8553
 UWZ  C10  C  CR16  0  -0.255  17.1199  16.4625  57.9638
 UWZ  C13  C  CR6   0   0.013  15.1165  17.9970  56.7684
 UWZ  C14  C  CR16  0  -0.276  14.8416  17.1991  57.8693
 UWZ  C9   C  CR16  0  -0.255  15.8326  16.4364  58.4717
 UWZ  C15  C  CH2   0  -0.350  14.0648  18.8647  56.1185
 UWZ  N4   N  NT    0  -0.494  12.7155  18.6189  56.5906
 UWZ  C18  C  CH2   0  -0.428  12.0066  17.5055  55.9978
 UWZ  C17  C  C     0   0.535  10.9691  17.8479  54.9365
 UWZ  N3   N  NH1   0  -0.621  11.0385  19.0584  54.3751
 UWZ  C19  C  CH3   0  -0.511  10.1272  19.4716  53.3335
 UWZ  O3   O  O     0  -0.498  10.1521  17.0031  54.5984
 UWZ  C4   C  C     0   0.499  12.0272  19.3609  57.4985
 UWZ  O1   O  O     0  -0.471  10.8285  19.1781  57.6705
 UWZ  C2   C  CR5   0   0.001  12.7134  20.3846  58.3070
 UWZ  C1   C  CR15  0  -0.025  12.0447  21.3590  59.0171
 UWZ  N    N  NR15  0  -0.590  12.9998  22.0366  59.6766
 UWZ  N1   N  N     0  -0.432  14.0479  20.4756  58.5482
 UWZ  C    C  CR5   0   0.348  14.1989  21.4740  59.3793
 UWZ  C3   C  C     0   0.504  15.4252  22.0485  59.9835
 UWZ  O    O  O     0  -0.501  15.3076  23.0817  60.6398
 UWZ  N2   N  NT    0  -0.481  16.5961  21.4389  59.7885
 UWZ  C8   C  CH2   0  -0.263  17.8220  22.0435  60.3089
 UWZ  C7   C  CH2   0  -0.484  18.9268  21.2209  59.6595
 UWZ  C6   C  CH2   0  -0.476  18.2889  19.8464  59.5082
 UWZ  C5   C  CH2   0  -0.256  16.8559  20.1681  59.1083
 UWZ  H1   H  HCH1  0   0.234  17.5985  20.0749  54.0150
 UWZ  H2   H  HCR6  0   0.281  18.4300  17.2292  56.4671
 UWZ  H3   H  HCR6  0   0.262  17.9025  15.8723  58.4219
 UWZ  H4   H  HCR6  0   0.256  13.8386  17.1797  58.2757
 UWZ  H5   H  HCR6  0   0.256  15.5959  15.8269  59.3337
 UWZ  H6   H  HCH2  0   0.280  14.0618  18.6956  55.0388
 UWZ  H7   H  HCH2  0   0.289  14.3189  19.9143  56.2531
 UWZ  H8   H  HCH2  0   0.285  11.5028  16.9148  56.7632
 UWZ  H9   H  HCH2  0   0.294  12.7396  16.8439  55.5308
 UWZ  H10  H  HNH1  0   0.412  11.7208  19.7226  54.6987
 UWZ  H11  H  HCH3  0   0.249  10.3739  20.4886  53.0432
 UWZ  H12  H  HCH3  0   0.238  10.2086  18.8341  52.4527
 UWZ  H13  H  HCH3  0   0.238   9.0914  19.4536  53.6737
 UWZ  H14  H  HCR5  0   0.307  10.9997  21.6071  59.0913
 UWZ  H15  H  HNR5  0   0.427  12.8607  22.8283  60.2879
 UWZ  H17  H  HCH2  0   0.250  17.8749  23.1017  60.0530
 UWZ  H18  H  HCH2  0   0.240  17.8528  21.9631  61.3993
 UWZ  H19  H  HCH2  0   0.252  19.8373  21.2146  60.2571
 UWZ  H20  H  HCH2  0   0.238  19.1734  21.6314  58.6780
 UWZ  H21  H  HCH2  0   0.236  18.3031  19.3123  60.4612
 UWZ  H22  H  HCH2  0   0.252  18.7812  19.2162  58.7694
 UWZ  H23  H  HCH2  0   0.259  16.1512  19.3987  59.4125
 UWZ  H24  H  HCH2  0   0.238  16.7640  20.2874  58.0282

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
 UWZ  F    C16  single    1.356  0.020  1.356
 UWZ  O3   C17  double    1.223  0.020  1.223
 UWZ  C19  N3   single    1.444  0.020  1.444
 UWZ  C16  O2   single    1.352  0.020  1.352
 UWZ  C16  F1   single    1.352  0.020  1.352
 UWZ  C17  N3   single    1.336  0.020  1.336
 UWZ  C17  C18  single    1.523  0.020  1.523
 UWZ  O2   C12  single    1.380  0.020  1.380
 UWZ  C18  N4   single    1.447  0.020  1.447
 UWZ  C15  N4   single    1.450  0.020  1.450
 UWZ  C15  C13  single    1.510  0.020  1.510
 UWZ  C12  C13  aromatic  1.396  0.020  1.396
 UWZ  C12  C11  aromatic  1.387  0.020  1.387
 UWZ  N4   C4   single    1.360  0.020  1.360
 UWZ  C13  C14  aromatic  1.387  0.020  1.387
 UWZ  C11  C10  aromatic  1.389  0.020  1.389
 UWZ  C4   O1   double    1.225  0.020  1.225
 UWZ  C4   C2   single    1.474  0.020  1.474
 UWZ  C14  C9   aromatic  1.388  0.020  1.388
 UWZ  C10  C9   aromatic  1.384  0.020  1.384
 UWZ  C2   C1   aromatic  1.379  0.020  1.379
 UWZ  C2   N1   aromatic  1.359  0.020  1.359
 UWZ  C1   N    aromatic  1.344  0.020  1.344
 UWZ  N1   C    aromatic  1.308  0.020  1.308
 UWZ  N    C    aromatic  1.357  0.020  1.357
 UWZ  C    C3   single    1.483  0.020  1.483
 UWZ  C5   N2   single    1.465  0.020  1.465
 UWZ  C5   C6   single    1.522  0.020  1.522
 UWZ  C3   N2   single    1.334  0.020  1.334
 UWZ  C3   O    double    1.230  0.020  1.230
 UWZ  N2   C8   single    1.463  0.020  1.463
 UWZ  C6   C7   single    1.523  0.020  1.523
 UWZ  C7   C8   single    1.523  0.020  1.523
 UWZ  C16  H1   single    0.970  0.020  1.090
 UWZ  C11  H2   single    0.930  0.020  1.080
 UWZ  C10  H3   single    0.930  0.020  1.080
 UWZ  C14  H4   single    0.930  0.020  1.080
 UWZ  C9   H5   single    0.930  0.020  1.080
 UWZ  C15  H6   single    0.970  0.020  1.090
 UWZ  C15  H7   single    0.970  0.020  1.090
 UWZ  C18  H8   single    0.970  0.020  1.090
 UWZ  C18  H9   single    0.970  0.020  1.090
 UWZ  N3   H10  single    0.860  0.020  1.020
 UWZ  C19  H11  single    0.970  0.020  1.090
 UWZ  C19  H12  single    0.970  0.020  1.090
 UWZ  C19  H13  single    0.970  0.020  1.090
 UWZ  C1   H14  single    0.930  0.020  1.080
 UWZ  N    H15  single    0.860  0.020  1.020
 UWZ  C8   H17  single    0.970  0.020  1.090
 UWZ  C8   H18  single    0.970  0.020  1.090
 UWZ  C7   H19  single    0.970  0.020  1.090
 UWZ  C7   H20  single    0.970  0.020  1.090
 UWZ  C6   H21  single    0.970  0.020  1.090
 UWZ  C6   H22  single    0.970  0.020  1.090
 UWZ  C5   H23  single    0.970  0.020  1.090
 UWZ  C5   H24  single    0.970  0.020  1.090

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
 UWZ  H1   C16  O2   108.20  3.000
 UWZ  H1   C16  F    109.08  3.000
 UWZ  O2   C16  F    111.87  3.000
 UWZ  H1   C16  F1   109.88  3.000
 UWZ  O2   C16  F1   111.79  3.000
 UWZ  F    C16  F1   105.99  3.000
 UWZ  C12  O2   C16  123.83  3.000
 UWZ  C13  C12  C11  121.41  3.000
 UWZ  C11  C12  O2   124.27  3.000
 UWZ  C13  C12  O2   114.30  3.000
 UWZ  H2   C11  C10  118.86  3.000
 UWZ  H2   C11  C12  121.95  3.000
 UWZ  C10  C11  C12  119.18  3.000
 UWZ  H3   C10  C9   120.46  3.000
 UWZ  H3   C10  C11  119.14  3.000
 UWZ  C9   C10  C11  120.39  3.000
 UWZ  C15  C13  C14  122.27  3.000
 UWZ  C14  C13  C12  118.11  3.000
 UWZ  C15  C13  C12  119.61  3.000
 UWZ  H4   C14  C9   119.26  3.000
 UWZ  H4   C14  C13  119.47  3.000
 UWZ  C9   C14  C13  121.26  3.000
 UWZ  H5   C9   C14  119.94  3.000
 UWZ  H5   C9   C10  120.43  3.000
 UWZ  C14  C9   C10  119.63  3.000
 UWZ  H7   C15  H6   105.78  3.000
 UWZ  H7   C15  N4   109.90  3.000
 UWZ  H6   C15  N4   107.02  3.000
 UWZ  H7   C15  C13  109.77  3.000
 UWZ  H6   C15  C13  109.76  3.000
 UWZ  N4   C15  C13  114.23  3.000
 UWZ  C4   N4   C18  116.45  3.000
 UWZ  C4   N4   C15  126.57  3.000
 UWZ  C18  N4   C15  116.93  3.000
 UWZ  H9   C18  H8   106.38  3.000
 UWZ  H9   C18  C17  107.18  3.000
 UWZ  H8   C18  C17  107.23  3.000
 UWZ  H9   C18  N4   108.20  3.000
 UWZ  H8   C18  N4   110.84  3.000
 UWZ  C17  C18  N4   116.50  3.000
 UWZ  O3   C17  N3   122.99  3.000
 UWZ  N3   C17  C18  117.45  3.000
 UWZ  O3   C17  C18  119.50  3.000
 UWZ  H10  N3   C19  118.11  3.000
 UWZ  H10  N3   C17  119.89  3.000
 UWZ  C19  N3   C17  121.96  3.000
 UWZ  H13  C19  H12  108.26  3.000
 UWZ  H13  C19  H11  108.34  3.000
 UWZ  H12  C19  H11  108.34  3.000
 UWZ  H13  C19  N3   111.69  3.000
 UWZ  H12  C19  N3   111.61  3.000
 UWZ  H11  C19  N3   108.50  3.000
 UWZ  C2   C4   O1   118.84  3.000
 UWZ  C2   C4   N4   120.64  3.000
 UWZ  O1   C4   N4   120.52  3.000
 UWZ  N1   C2   C1   109.72  3.000
 UWZ  N1   C2   C4   126.94  3.000
 UWZ  C1   C2   C4   123.21  3.000
 UWZ  H14  C1   N    122.68  3.000
 UWZ  H14  C1   C2   131.99  3.000
 UWZ  N    C1   C2   105.33  3.000
 UWZ  H15  N    C    125.39  3.000
 UWZ  H15  N    C1   126.47  3.000
 UWZ  C    N    C1   108.14  3.000
 UWZ  C    N1   C2   106.10  3.000
 UWZ  C3   C    N1   130.56  3.000
 UWZ  C3   C    N    118.73  3.000
 UWZ  N1   C    N    110.70  3.000
 UWZ  N2   C3   O    123.07  3.000
 UWZ  O    C3   C    117.64  3.000
 UWZ  N2   C3   C    119.28  3.000
 UWZ  C5   N2   C8   112.04  3.000
 UWZ  C8   N2   C3   119.64  3.000
 UWZ  C5   N2   C3   128.31  3.000
 UWZ  H18  C8   H17  107.70  3.000
 UWZ  H18  C8   C7   111.41  3.000
 UWZ  H17  C8   C7   112.89  3.000
 UWZ  H18  C8   N2   110.36  3.000
 UWZ  H17  C8   N2   111.01  3.000
 UWZ  C7   C8   N2   103.48  3.000
 UWZ  H20  C7   H19  107.85  3.000
 UWZ  H20  C7   C6   110.16  3.000
 UWZ  H19  C7   C6   113.54  3.000
 UWZ  H20  C7   C8   110.13  3.000
 UWZ  H19  C7   C8   112.06  3.000
 UWZ  C6   C7   C8   103.06  3.000
 UWZ  H22  C6   H21  107.64  3.000
 UWZ  H22  C6   C5   111.70  3.000
 UWZ  H21  C6   C5   110.17  3.000
 UWZ  H22  C6   C7   113.60  3.000
 UWZ  H21  C6   C7   110.43  3.000
 UWZ  C5   C6   C7   103.28  3.000
 UWZ  H24  C5   H23  107.46  3.000
 UWZ  H24  C5   C6   111.26  3.000
 UWZ  H23  C5   C6   112.78  3.000
 UWZ  H24  C5   N2   110.49  3.000
 UWZ  H23  C5   N2   111.67  3.000
 UWZ  C6   C5   N2   103.20  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
 UWZ  CONST_01  C9   C14  C13  C12     0.00   0.0  0
 UWZ  CONST_02  C9   C10  C11  C12     0.00   0.0  0
 UWZ  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 UWZ  CONST_04  C14  C9   C10  C11     0.00   0.0  0
 UWZ  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 UWZ  CONST_06  C13  C14  C9   C10     0.00   0.0  0
 UWZ  CONST_07  C    N    C1   C2      0.00   0.0  0
 UWZ  CONST_08  N    C    N1   C2      0.00   0.0  0
 UWZ  CONST_09  C    N1   C2   C1      0.00   0.0  0
 UWZ  CONST_10  N1   C    N    C1      0.00   0.0  0
 UWZ  CONST_11  N1   C2   C1   N       0.00   0.0  0
 UWZ  CONST_12  C14  C13  C12  O2    180.00   0.0  0
 UWZ  CONST_13  C10  C11  C12  O2    180.00   0.0  0
 UWZ  CONST_14  C15  C13  C12  C11   180.00   0.0  0
 UWZ  CONST_15  C15  C13  C14  C9    180.00   0.0  0
 UWZ  CONST_16  N    C1   C2   C4    180.00   0.0  0
 UWZ  CONST_17  C    N1   C2   C4    180.00   0.0  0
 UWZ  CONST_18  C3   C    N1   C2    180.00   0.0  0
 UWZ  CONST_19  C3   C    N    C1    180.00   0.0  0
 UWZ  CONST_20  C5   N2   C3   C       0.00   0.0  0
 UWZ  CONST_21  C8   N2   C3   C     180.00   0.0  0
 UWZ  CONST_22  H4   C14  C13  C12   180.00   0.0  0
 UWZ  CONST_23  H3   C10  C11  C12   180.00   0.0  0
 UWZ  CONST_24  H5   C9   C10  C11   180.00   0.0  0
 UWZ  CONST_25  H2   C11  C12  C13   180.00   0.0  0
 UWZ  CONST_26  H15  N    C1   C2    180.00   0.0  0
 UWZ  CONST_27  H14  C1   C2   N1    180.00   0.0  0
 UWZ  CONST_28  C5   N2   C3   O     180.00   0.0  0
 UWZ  CONST_29  C8   N2   C3   O       0.00   0.0  0
 UWZ  CONST_30  C2   C4   N4   C15     0.00   0.0  0
 UWZ  CONST_31  C2   C4   N4   C18   180.00   0.0  0
 UWZ  CONST_32  O1   C4   N4   C15   180.00   0.0  0
 UWZ  CONST_33  C19  N3   C17  C18   180.00   0.0  0
 UWZ  CONST_34  O1   C4   N4   C18     0.00   0.0  0
 UWZ  CONST_35  O3   C17  N3   C19     0.00   0.0  0
 UWZ  CONST_36  H10  N3   C17  C18     0.00   0.0  0
 UWZ  Var_01    C7   C6   C5   N2    -31.56  30.0  1
 UWZ  Var_02    C6   C7   C8   N2    -30.97  30.0  1
 UWZ  Var_03    C6   C5   N2   C8     12.55  30.0  1
 UWZ  Var_04    C5   C6   C7   C8     38.98  30.0  1
 UWZ  Var_05    C5   N2   C8   C7     11.63  30.0  1
 UWZ  Var_06    N2   C3   C    N     174.49  30.0  2
 UWZ  Var_07    C13  C12  O2   C16   154.45  30.0  2
 UWZ  Var_08    N4   C15  C13  C12   171.07  30.0  2
 UWZ  Var_09    C1   C2   C4   N4    165.21  30.0  2
 UWZ  Var_10    C18  N4   C15  C13   -82.19  30.0  3
 UWZ  Var_11    H1   C16  O2   C12  -168.91  30.0  2
 UWZ  Var_12    C17  C18  N4   C15  -102.06  30.0  2
 UWZ  Var_13    O3   C17  C18  N4   -165.02  30.0  2
 UWZ  Var_14    H11  C19  N3   C17   179.61  30.0  3

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
 UWZ  plan-1  C4   0.020
 UWZ  plan-1  C2   0.020
 UWZ  plan-1  C1   0.020
 UWZ  plan-1  N    0.020
 UWZ  plan-1  N1   0.020
 UWZ  plan-1  C    0.020
 UWZ  plan-1  C3   0.020
 UWZ  plan-1  H14  0.020
 UWZ  plan-1  H15  0.020
 UWZ  plan-2  O2   0.020
 UWZ  plan-2  C12  0.020
 UWZ  plan-2  C11  0.020
 UWZ  plan-2  C10  0.020
 UWZ  plan-2  C13  0.020
 UWZ  plan-2  C14  0.020
 UWZ  plan-2  C9   0.020
 UWZ  plan-2  C15  0.020
 UWZ  plan-2  H2   0.020
 UWZ  plan-2  H3   0.020
 UWZ  plan-2  H4   0.020
 UWZ  plan-2  H5   0.020
 UWZ  plan-3  C15  0.020
 UWZ  plan-3  N4   0.020
 UWZ  plan-3  C18  0.020
 UWZ  plan-3  C4   0.020
 UWZ  plan-3  O1   0.020
 UWZ  plan-3  C2   0.020
 UWZ  plan-4  C    0.020
 UWZ  plan-4  C3   0.020
 UWZ  plan-4  O    0.020
 UWZ  plan-4  N2   0.020
 UWZ  plan-4  C8   0.020
 UWZ  plan-4  C5   0.020
 UWZ  plan-5  C18  0.020
 UWZ  plan-5  C17  0.020
 UWZ  plan-5  N3   0.020
 UWZ  plan-5  C19  0.020
 UWZ  plan-5  O3   0.020
 UWZ  plan-5  H10  0.020

