# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:27:51 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2
#
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
 B7H  B7H  5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile  ligand  34  21  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B7H
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
 B7H  C20   C  CSP   0   0.027  -5.4710  -0.4413   0.2680
 B7H  C8    C  CR16  0  -0.403   0.4832  -0.8402  -0.0017
 B7H  C12   C  CR16  0  -0.496  -0.1857   1.4629  -0.3144
 B7H  C3    C  CR5   0   0.198  -4.0890  -0.5792  -0.0248
 B7H  C7    C  CR6   0   0.063  -0.5261   0.1172  -0.1684
 B7H  C9    C  CR56  0   0.134   1.7982  -0.4362   0.0097
 B7H  C2    C  CR5   0  -0.158  -3.0669   0.3351   0.2959
 B7H  C10   C  CR56  0   0.216   2.1336   0.9064  -0.1303
 B7H  C11   C  CR6   0   0.555   1.1400   1.8483  -0.2886
 B7H  C6    C  CR5   0   0.435  -1.9295  -0.2816  -0.1940
 B7H  C15   C  CR5   0   0.585   4.1393  -0.1347   0.0917
 B7H  C17   C  CR5   0  -0.335   3.0671  -1.2285   0.1633
 B7H  C18   C  CH3   0  -0.630   3.2671  -2.2162  -0.9885
 B7H  C19   C  CH3   0  -0.630   3.1479  -1.9432   1.5136
 B7H  N21   N  NS    0  -0.242  -6.5860  -0.3011   0.5211
 B7H  N5    N  NR15  0  -0.493  -2.3426  -1.4520  -0.7358
 B7H  N4    N  N     0  -0.244  -3.6339  -1.6571  -0.6512
 B7H  N14   N  NR15  0  -0.734   3.5060   1.0625  -0.0793
 B7H  O16   O  O     0  -0.441   5.3365  -0.2947   0.1695
 B7H  F13   F  F     0  -0.307   1.4682   3.1400  -0.4302
 B7H  H8    H  HCR6  0   0.262   0.2366  -1.8856   0.1392
 B7H  H12   H  HCR6  0   0.288  -0.9460   2.2170  -0.4703
 B7H  H11C  H  HCH3  0   0.259  -4.1160   1.6499   1.6107
 B7H  H12C  H  HCH3  0   0.258  -2.3647   1.7899   1.7002
 B7H  H13C  H  HCH3  0   0.260  -3.2372   2.4768   0.3349
 B7H  H14   H  HNR5  0   0.418   3.9915   1.9435  -0.1613
 B7H  H5    H  HNR5  0   0.435  -1.7690  -2.1357  -1.2087
 B7H  H181  H  HCH3  0   0.246   3.2336  -1.7188  -1.9581
 B7H  H182  H  HCH3  0   0.247   4.2292  -2.7200  -0.8949
 B7H  H183  H  HCH3  0   0.248   2.4847  -2.9754  -0.9697
 B7H  H191  H  HCH3  0   0.247   2.3667  -2.7008   1.5842
 B7H  H192  H  HCH3  0   0.247   4.1110  -2.4429   1.6207
 B7H  H193  H  HCH3  0   0.246   3.0245  -1.2497   2.3456
 B7H  C1    C  CH3   0  -0.762  -3.2008   1.6285   1.0199

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
 B7H  C20  C3    single    1.419  0.020  1.419
 B7H  C20  N21   triple    1.152  0.020  1.152
 B7H  C8   C7    aromatic  1.401  0.020  1.401
 B7H  C8   C9    aromatic  1.376  0.020  1.376
 B7H  C12  C7    aromatic  1.396  0.020  1.396
 B7H  C12  C11   aromatic  1.381  0.020  1.381
 B7H  C3   C2    aromatic  1.408  0.020  1.408
 B7H  C3   N4    aromatic  1.327  0.020  1.327
 B7H  C7   C6    single    1.459  0.020  1.459
 B7H  C9   C10   aromatic  1.391  0.020  1.391
 B7H  C9   C17   single    1.504  0.020  1.504
 B7H  C2   C6    aromatic  1.384  0.020  1.384
 B7H  C2   C1    single    1.488  0.020  1.488
 B7H  C10  C11   aromatic  1.378  0.020  1.378
 B7H  C10  N14   single    1.382  0.020  1.382
 B7H  C11  F13   single    1.340  0.020  1.340
 B7H  C6   N5    aromatic  1.354  0.020  1.354
 B7H  C15  C17   single    1.533  0.020  1.533
 B7H  C15  N14   single    1.365  0.020  1.365
 B7H  C15  O16   double    1.210  0.020  1.210
 B7H  C17  C18   single    1.530  0.020  1.530
 B7H  C17  C19   single    1.530  0.020  1.530
 B7H  N5   N4    aromatic  1.310  0.020  1.310
 B7H  C8   H8    single    0.930  0.020  1.080
 B7H  C12  H12   single    0.930  0.020  1.080
 B7H  C1   H11C  single    0.970  0.020  1.090
 B7H  C1   H12C  single    0.970  0.020  1.090
 B7H  C1   H13C  single    0.970  0.020  1.090
 B7H  N14  H14   single    0.860  0.020  1.020
 B7H  N5   H5    single    0.860  0.020  1.020
 B7H  C18  H181  single    0.970  0.020  1.090
 B7H  C18  H182  single    0.970  0.020  1.090
 B7H  C18  H183  single    0.970  0.020  1.090
 B7H  C19  H191  single    0.970  0.020  1.090
 B7H  C19  H192  single    0.970  0.020  1.090
 B7H  C19  H193  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
 B7H  N21   C20  C3    180.00  3.000
 B7H  H8    C8   C9    119.99  3.000
 B7H  H8    C8   C7    120.73  3.000
 B7H  C9    C8   C7    119.27  3.000
 B7H  H12   C12  C11   118.86  3.000
 B7H  H12   C12  C7    121.03  3.000
 B7H  C11   C12  C7    120.09  3.000
 B7H  N4    C3   C2    112.70  3.000
 B7H  N4    C3   C20   120.68  3.000
 B7H  C2    C3   C20   126.62  3.000
 B7H  C6    C7   C12   119.75  3.000
 B7H  C6    C7   C8    120.54  3.000
 B7H  C12   C7   C8    119.71  3.000
 B7H  C17   C9   C10   108.39  3.000
 B7H  C17   C9   C8    130.74  3.000
 B7H  C10   C9   C8    120.87  3.000
 B7H  C1    C2   C6    129.32  3.000
 B7H  C1    C2   C3    127.57  3.000
 B7H  C6    C2   C3    103.10  3.000
 B7H  N14   C10  C11   130.00  3.000
 B7H  N14   C10  C9    110.17  3.000
 B7H  C11   C10  C9    119.83  3.000
 B7H  F13   C11  C10   119.62  3.000
 B7H  F13   C11  C12   120.14  3.000
 B7H  C10   C11  C12   120.23  3.000
 B7H  N5    C6   C2    106.03  3.000
 B7H  N5    C6   C7    122.45  3.000
 B7H  C2    C6   C7    131.50  3.000
 B7H  O16   C15  N14   125.65  3.000
 B7H  O16   C15  C17   126.47  3.000
 B7H  N14   C15  C17   107.88  3.000
 B7H  C19   C17  C18   110.85  3.000
 B7H  C19   C17  C15   109.73  3.000
 B7H  C18   C17  C15   109.50  3.000
 B7H  C19   C17  C9    112.38  3.000
 B7H  C18   C17  C9    111.93  3.000
 B7H  C15   C17  C9    102.09  3.000
 B7H  H183  C18  H182  108.07  3.000
 B7H  H183  C18  H181  108.11  3.000
 B7H  H182  C18  H181  108.32  3.000
 B7H  H183  C18  C17   110.04  3.000
 B7H  H182  C18  C17   110.43  3.000
 B7H  H181  C18  C17   111.77  3.000
 B7H  H193  C19  H192  108.46  3.000
 B7H  H193  C19  H191  108.14  3.000
 B7H  H192  C19  H191  107.94  3.000
 B7H  H193  C19  C17   111.74  3.000
 B7H  H192  C19  C17   110.33  3.000
 B7H  H191  C19  C17   110.11  3.000
 B7H  H5    N5   N4    118.95  3.000
 B7H  H5    N5   C6    126.81  3.000
 B7H  N4    N5   C6    114.21  3.000
 B7H  N5    N4   C3    103.97  3.000
 B7H  H14   N14  C15   123.54  3.000
 B7H  H14   N14  C10   124.98  3.000
 B7H  C15   N14  C10   111.48  3.000
 B7H  H13C  C1   H12C  107.60  3.000
 B7H  H13C  C1   H11C  107.29  3.000
 B7H  H12C  C1   H11C  107.64  3.000
 B7H  H13C  C1   C2    111.91  3.000
 B7H  H12C  C1   C2    111.31  3.000
 B7H  H11C  C1   C2    110.88  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
 B7H  CONST_01  C11   C12  C7   C8     0.00   0.0  0
 B7H  CONST_04  C11   C10  C9   C8     0.00   0.0  0
 B7H  CONST_05  C9    C8   C7   C12    0.00   0.0  0
 B7H  CONST_08  C9    C10  C11  C12    0.00   0.0  0
 B7H  CONST_09  C7    C6   C2   C3   180.00   0.0  0
 B7H  CONST_10  N5    C6   C2   C3     0.00   0.0  0
 B7H  CONST_11  C6    N5   N4   C3     0.00   0.0  0
 B7H  CONST_12  C10   C9   C8   C7     0.00   0.0  0
 B7H  CONST_13  C10   C11  C12  C7     0.00   0.0  0
 B7H  CONST_14  N4    N5   C6   C7   180.00   0.0  0
 B7H  CONST_15  C6    C7   C8   C9   180.00   0.0  0
 B7H  CONST_16  N5    N4   C3   C2     0.00   0.0  0
 B7H  CONST_17  N4    N5   C6   C2     0.00   0.0  0
 B7H  CONST_18  C6    C7   C12  C11  180.00   0.0  0
 B7H  CONST_19  N4    C3   C2   C6     0.00   0.0  0
 B7H  CONST_20  C17   C15  N14  C10    0.00   0.0  0
 B7H  CONST_21  C6    C2   C3   C20  180.00   0.0  0
 B7H  CONST_22  N5    N4   C3   C20  180.00   0.0  0
 B7H  CONST_23  F13   C11  C12  C7   180.00   0.0  0
 B7H  CONST_24  C1    C2   C6   C7     0.00   0.0  0
 B7H  CONST_25  F13   C11  C10  C9   180.00   0.0  0
 B7H  CONST_26  N4    C3   C2   C1   180.00   0.0  0
 B7H  CONST_27  N5    C6   C2   C1   180.00   0.0  0
 B7H  CONST_28  F13   C11  C10  N14    0.00   0.0  0
 B7H  CONST_29  O16   C15  N14  C10  180.00   0.0  0
 B7H  CONST_30  H12   C12  C7   C8   180.00   0.0  0
 B7H  CONST_31  H8    C8   C7   C12  180.00   0.0  0
 B7H  CONST_32  H5    N5   N4   C3   180.00   0.0  0
 B7H  CONST_33  H14   N14  C15  C17  180.00   0.0  0
 B7H  Var_01    C18   C17  C9   C8    63.41  30.0  1
 B7H  Var_02    N14   C15  C17  C18  118.63  30.0  1
 B7H  Var_03    H11C  C1   C2   C3    21.15  30.0  2
 B7H  Var_04    H181  C18  C17  C9    54.88  30.0  3
 B7H  Var_05    H191  C19  C17  C9    65.30  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
 B7H  plan-1  C20  0.020
 B7H  plan-1  C3   0.020
 B7H  plan-1  C7   0.020
 B7H  plan-1  C2   0.020
 B7H  plan-1  C6   0.020
 B7H  plan-1  N21  0.020
 B7H  plan-1  N5   0.020
 B7H  plan-1  N4   0.020
 B7H  plan-1  H5   0.020
 B7H  plan-1  C1   0.020
 B7H  plan-2  C8   0.020
 B7H  plan-2  C12  0.020
 B7H  plan-2  C7   0.020
 B7H  plan-2  C9   0.020
 B7H  plan-2  C10  0.020
 B7H  plan-2  C11  0.020
 B7H  plan-2  C6   0.020
 B7H  plan-2  C15  0.020
 B7H  plan-2  C17  0.020
 B7H  plan-2  N14  0.020
 B7H  plan-2  O16  0.020
 B7H  plan-2  F13  0.020
 B7H  plan-2  H8   0.020
 B7H  plan-2  H12  0.020
 B7H  plan-2  H14  0.020

