# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 08:07:30 2021
#   Inital geometry file: a 109 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C1=C(C)NC(=C([C@@H]1c2ccccc2C(F)(F)F)[N+]([OH-])=O)C
#
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
 VFY  VFY  'None                     '  ligand  41  25  .  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_VFY
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
 VFY  C10  C  CH3    0  -0.702  147.6793  170.9371  157.4277
 VFY  N12  N  N      1   0.235  146.7778  173.2542  155.6269
 VFY  C15  C  CR16   0  -0.438  147.5965  172.1138  153.6423
 VFY  C17  C  CR16   0  -0.289  145.6732  170.5977  153.2855
 VFY  C20  C  CR16   0  -0.275  144.2609  172.2921  151.6665
 VFY  C21  C  CR6    0  -0.275  145.5046  172.6987  152.1662
 VFY  C22  C  CT     0   1.045  145.8935  174.0820  151.7176
 VFY  C04  C  CH3    0  -0.414  148.8542  172.1886  149.7641
 VFY  C05  C  CR6    0  -0.208  148.6031  171.0617  153.2071
 VFY  C06  C  CR6    0   0.342  149.0265  170.0825  154.0749
 VFY  C07  C  CH3    0  -0.722  149.9221  168.9261  153.7426
 VFY  C09  C  CR6    0   0.187  147.8776  171.1263  155.9537
 VFY  C11  C  CR6    0   0.208  147.4291  172.1532  155.1471
 VFY  C16  C  CR6    0   0.213  146.2360  171.8451  152.9976
 VFY  C18  C  CR16   0  -0.239  144.4454  170.1985  152.7944
 VFY  C19  C  CR16   0  -0.269  143.7266  171.0568  151.9738
 VFY  F23  F  F      0  -0.329  145.0426  175.0018  152.2082
 VFY  F24  F  F      0  -0.327  145.7913  174.1794  150.3732
 VFY  F25  F  F      0  -0.291  147.1183  174.5034  152.0118
 VFY  N08  N  NR16   0  -0.691  148.6282  170.1211  155.3579
 VFY  O01  O  O      0  -0.501  149.8517  170.3068  151.3116
 VFY  O03  O  O2     0  -0.472  148.4979  172.0683  151.1312
 VFY  O13  O  O     -1  -0.605  146.3134  174.1084  154.8077
 VFY  O14  O  O      0  -0.607  146.6320  173.4389  156.8753
 VFY  H1   H  HCH3   0   0.221  147.9763  169.9263  157.7136
 VFY  H2   H  HCH3   0   0.242  148.2750  171.6284  158.0246
 VFY  H3   H  HCH3   0   0.246  146.6426  171.0679  157.7254
 VFY  H4   H  HCR6   0   0.273  147.9664  173.0857  153.3387
 VFY  H5   H  HCR6   0   0.262  146.2233  169.9150  153.9204
 VFY  H6   H  HCR6   0   0.266  143.6910  172.9497  151.0224
 VFY  H7   H  HCH3   0   0.237  148.2817  173.0283  149.3794
 VFY  H8   H  HCH3   0   0.226  149.9177  172.3936  149.6344
 VFY  H9   H  HCH3   0   0.226  148.5984  171.2945  149.1940
 VFY  H12  H  HCH3   0   0.239  150.0394  168.2732  154.6079
 VFY  H13  H  HCH3   0   0.255  149.5219  168.3321  152.9240
 VFY  H14  H  HCH3   0   0.257  150.9126  169.2615  153.4409
 VFY  H17  H  HCR6   0   0.257  144.0529  169.2224  153.0490
 VFY  H18  H  HCR6   0   0.258  142.7631  170.7693  151.5749
 VFY  H19  H  HNR6   0   0.400  148.9395  169.3777  155.9614
 VFY  H10  H  H      0   1.000    0.3172    0.2196    0.3790
 VFY  C02  C  C      0   0.558  149.0591  171.0725  151.8361

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
 VFY  C04  O03  single    1.418  0.020  1.418
 VFY  O03  C02  single    1.343  0.020  1.343
 VFY  F24  C22  single    1.352  0.020  1.352
 VFY  F25  C22  single    1.328  0.020  1.328
 VFY  C20  C19  aromatic  1.381  0.020  1.381
 VFY  C20  C21  aromatic  1.401  0.020  1.401
 VFY  C22  C21  single    1.505  0.020  1.505
 VFY  C22  F23  single    1.346  0.020  1.346
 VFY  C02  O01  double    1.221  0.020  1.221
 VFY  C02  C05  single    1.445  0.020  1.445
 VFY  C19  C18  aromatic  1.388  0.020  1.388
 VFY  C21  C16  aromatic  1.398  0.020  1.398
 VFY  C18  C17  aromatic  1.381  0.020  1.381
 VFY  C16  C17  aromatic  1.398  0.020  1.398
 VFY  C16  C15  single    1.529  0.020  1.529
 VFY  C05  C15  single    1.520  0.020  1.520
 VFY  C05  C06  double    1.375  0.020  1.375
 VFY  C15  C11  single    1.515  0.020  1.515
 VFY  C07  C06  single    1.500  0.020  1.500
 VFY  C06  N08  single    1.344  0.020  1.344
 VFY  O13  N12  single    1.271  0.020  1.271
 VFY  C11  N12  single    1.366  0.020  1.366
 VFY  C11  C09  double    1.381  0.020  1.381
 VFY  N08  C09  single    1.389  0.020  1.389
 VFY  N12  O14  double    1.270  0.020  1.270
 VFY  C09  C10  single    1.499  0.020  1.499
 VFY  C10  H1   single    0.970  0.020  1.090
 VFY  C10  H2   single    0.970  0.020  1.090
 VFY  C10  H3   single    0.970  0.020  1.090
 VFY  C15  H4   single    0.970  0.020  1.090
 VFY  C17  H5   single    0.930  0.020  1.080
 VFY  C20  H6   single    0.930  0.020  1.080
 VFY  C04  H7   single    0.970  0.020  1.090
 VFY  C04  H8   single    0.970  0.020  1.090
 VFY  C04  H9   single    0.970  0.020  1.090
 VFY  C07  H12  single    0.970  0.020  1.090
 VFY  C07  H13  single    0.970  0.020  1.090
 VFY  C07  H14  single    0.970  0.020  1.090
 VFY  C18  H17  single    0.930  0.020  1.080
 VFY  C19  H18  single    0.930  0.020  1.080
 VFY  N08  H19  single    0.860  0.020  1.020
 VFY  O13  H10  single    0.850  0.020  0.980

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
 VFY  H3   C10  H2   107.15  3.000
 VFY  H3   C10  H1   107.42  3.000
 VFY  H2   C10  H1   107.16  3.000
 VFY  H3   C10  C09  112.36  3.000
 VFY  H2   C10  C09  112.70  3.000
 VFY  H1   C10  C09  109.78  3.000
 VFY  O14  N12  O13  119.58  3.000
 VFY  O14  N12  C11  121.13  3.000
 VFY  O13  N12  C11  119.29  3.000
 VFY  H4   C15  C16  110.07  3.000
 VFY  H4   C15  C11  107.03  3.000
 VFY  C16  C15  C11  108.97  3.000
 VFY  H4   C15  C05  108.34  3.000
 VFY  C11  C15  C05  112.07  3.000
 VFY  C16  C15  C05  110.30  3.000
 VFY  H5   C17  C18  118.55  3.000
 VFY  H5   C17  C16  118.61  3.000
 VFY  C18  C17  C16  122.84  3.000
 VFY  H6   C20  C19  118.18  3.000
 VFY  H6   C20  C21  120.22  3.000
 VFY  C19  C20  C21  121.60  3.000
 VFY  C16  C21  C22  127.09  3.000
 VFY  C16  C21  C20  119.97  3.000
 VFY  C22  C21  C20  112.94  3.000
 VFY  F25  C22  F24  105.49  3.000
 VFY  F25  C22  F23  106.59  3.000
 VFY  F24  C22  F23  105.40  3.000
 VFY  F23  C22  C21  110.86  3.000
 VFY  F25  C22  C21  117.63  3.000
 VFY  F24  C22  C21  110.06  3.000
 VFY  H9   C04  H8   108.69  3.000
 VFY  H9   C04  H7   108.96  3.000
 VFY  H8   C04  H7   109.04  3.000
 VFY  H9   C04  O03  112.05  3.000
 VFY  H8   C04  O03  112.06  3.000
 VFY  H7   C04  O03  105.93  3.000
 VFY  C06  C05  C02  120.46  3.000
 VFY  C06  C05  C15  121.08  3.000
 VFY  C02  C05  C15  118.40  3.000
 VFY  N08  C06  C07  114.24  3.000
 VFY  N08  C06  C05  119.39  3.000
 VFY  C07  C06  C05  126.37  3.000
 VFY  H14  C07  H13  107.13  3.000
 VFY  H14  C07  H12  107.86  3.000
 VFY  H13  C07  H12  108.05  3.000
 VFY  H14  C07  C06  111.54  3.000
 VFY  H13  C07  C06  111.60  3.000
 VFY  H12  C07  C06  110.49  3.000
 VFY  N08  C09  C11  117.60  3.000
 VFY  N08  C09  C10  113.69  3.000
 VFY  C11  C09  C10  128.70  3.000
 VFY  C09  C11  C15  121.68  3.000
 VFY  C09  C11  N12  123.30  3.000
 VFY  C15  C11  N12  115.00  3.000
 VFY  C21  C16  C17  117.16  3.000
 VFY  C17  C16  C15  115.33  3.000
 VFY  C21  C16  C15  127.51  3.000
 VFY  H17  C18  C19  120.59  3.000
 VFY  H17  C18  C17  119.95  3.000
 VFY  C19  C18  C17  119.46  3.000
 VFY  H18  C19  C18  120.99  3.000
 VFY  H18  C19  C20  120.03  3.000
 VFY  C18  C19  C20  118.98  3.000
 VFY  H19  N08  C09  116.39  3.000
 VFY  H19  N08  C06  117.34  3.000
 VFY  C09  N08  C06  126.19  3.000
 VFY  C04  O03  C02  117.65  3.000
 VFY  H10  O13  N12   97.54  3.000
 VFY  O03  C02  O01  120.73  3.000
 VFY  O01  C02  C05  127.45  3.000
 VFY  O03  C02  C05  111.82  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
 VFY  CONST_01  C20  C19  C18  C17     0.00   0.0  0
 VFY  CONST_02  C20  C21  C16  C17     0.00   0.0  0
 VFY  CONST_03  C18  C19  C20  C21     0.00   0.0  0
 VFY  CONST_04  C18  C17  C16  C21     0.00   0.0  0
 VFY  CONST_05  C19  C20  C21  C16     0.00   0.0  0
 VFY  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 VFY  CONST_07  C20  C21  C16  C15   180.00   0.0  0
 VFY  CONST_08  C18  C17  C16  C15   180.00   0.0  0
 VFY  CONST_09  C22  C21  C16  C15     0.00   0.0  0
 VFY  CONST_10  C22  C21  C16  C17   180.00   0.0  0
 VFY  CONST_11  C19  C20  C21  C22   180.00   0.0  0
 VFY  CONST_12  H5   C17  C16  C15     0.00   0.0  0
 VFY  CONST_13  H18  C19  C18  C17   180.00   0.0  0
 VFY  CONST_14  H17  C18  C19  C20   180.00   0.0  0
 VFY  CONST_15  H6   C20  C21  C16   180.00   0.0  0
 VFY  Var_01    N08  C06  C05  C15    -5.49  30.0  1
 VFY  Var_02    N08  C09  C11  C15     7.28  30.0  1
 VFY  Var_03    C09  N08  C06  C05    -4.71  30.0  1
 VFY  Var_04    C11  C09  N08  C06     3.81  30.0  1
 VFY  Var_05    O03  C02  C05  C15     0.44  30.0  3
 VFY  Var_06    O13  N12  C11  C15     3.36  30.0  2
 VFY  Var_07    F24  C22  C21  C20   -51.82  30.0  3
 VFY  Var_08    H12  C07  C06  C05  -176.34  30.0  3
 VFY  Var_09    H1   C10  C09  C11   168.06  30.0  3
 VFY  Var_10    C05  C02  O03  C04  -179.64  30.0  3
 VFY  Var_11    H7   C04  O03  C02   178.76  30.0  3

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
 VFY  chir_01  C15  C16  C05  C11  positiv

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
 VFY  plan-1  C15  0.020
 VFY  plan-1  C17  0.020
 VFY  plan-1  C20  0.020
 VFY  plan-1  C21  0.020
 VFY  plan-1  C22  0.020
 VFY  plan-1  C16  0.020
 VFY  plan-1  C18  0.020
 VFY  plan-1  C19  0.020
 VFY  plan-1  H5   0.020
 VFY  plan-1  H6   0.020
 VFY  plan-1  H17  0.020
 VFY  plan-1  H18  0.020
 VFY  plan-2  C06  0.020
 VFY  plan-2  C09  0.020
 VFY  plan-2  N08  0.020
 VFY  plan-2  H19  0.020
 VFY  plan-3  C05  0.020
 VFY  plan-3  O01  0.020
 VFY  plan-3  O03  0.020
 VFY  plan-3  C02  0.020
 VFY  plan-4  N12  0.020
 VFY  plan-4  C11  0.020
 VFY  plan-4  O13  0.020
 VFY  plan-4  O14  0.020

