# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 18:27:08 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24
#
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
 BKV  BKV  7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one  ligand  35  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BKV
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
 BKV  C    C   CR16  0  -0.268   6.0281  -2.7785   0.0203
 BKV  N    N   NR5   0  -0.616   0.3387   0.1824   0.0290
 BKV  O    O   O     0  -0.463   4.5099   2.1659   0.0253
 BKV  BR   BR  BR    0  -0.035  -5.6672  -0.6104   0.0077
 BKV  C1   C   CR16  0  -0.242   4.9529  -3.0846   0.8435
 BKV  N1   N   NR16  0  -0.660   2.6091   3.4070  -0.0559
 BKV  C2   C   CR16  0  -0.320   3.8246  -2.2771   0.8458
 BKV  N2   N   N     0  -0.444   0.4262   2.5761  -0.0547
 BKV  C3   C   CR6   0   0.044   3.7461  -1.1537   0.0199
 BKV  C4   C   CR16  0  -0.299   4.8316  -0.8576  -0.8065
 BKV  C5   C   CR16  0  -0.245   5.9609  -1.6628  -0.8049
 BKV  C6   C   CR5   0   0.007   2.5267  -0.3386   0.0078
 BKV  C7   C   CR15  0  -0.067   1.2562  -0.8440   0.0396
 BKV  C8   C   CR56  0   0.497   1.0142   1.3623  -0.0169
 BKV  C9   C   CR56  0  -0.202   2.3773   1.0845  -0.0313
 BKV  C10  C   CR6   0   0.490   3.2910   2.1892  -0.0177
 BKV  C11  C   CR16  0   0.159   1.2667   3.5549  -0.0759
 BKV  C12  C   CR6   0   0.335  -1.0626   0.0157   0.0210
 BKV  C13  C   CR16  0  -0.285  -1.6347  -0.9023  -0.8501
 BKV  C14  C   CR16  0  -0.224  -3.0068  -1.0992  -0.8515
 BKV  C15  C   CR6   0  -0.114  -3.7982  -0.3565   0.0120
 BKV  C16  C   CR16  0  -0.226  -3.2366   0.5685   0.8804
 BKV  C17  C   CR16  0  -0.272  -1.8626   0.7485   0.8887
 BKV  H    H   HCR6  0   0.256   6.9115  -3.4036   0.0222
 BKV  H1   H   HCR6  0   0.256   4.9944  -3.9487   1.4940
 BKV  HN1  H   HNR6  0   0.432   3.1756   4.2453  -0.0551
 BKV  H2   H   HCR6  0   0.249   3.0013  -2.5127   1.5090
 BKV  H4   H   HCR6  0   0.245   4.7885  -0.0020  -1.4655
 BKV  H5   H   HCR6  0   0.255   6.7910  -1.4193  -1.4559
 BKV  H7   H   HCR5  0   0.306   0.9260  -1.8703   0.0699
 BKV  H11  H   HCR6  0   0.301   0.9090   4.5756  -0.1098
 BKV  H13  H   HCR6  0   0.289  -1.0149  -1.4617  -1.5385
 BKV  H14  H   HCR6  0   0.288  -3.4418  -1.8183  -1.5321
 BKV  H16  H   HCR6  0   0.288  -3.8521   1.1413   1.5603
 BKV  H17  H   HCR6  0   0.285  -1.4224   1.4519   1.5811

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
 BKV  C    C1   aromatic  1.388  0.020  1.388
 BKV  C    C5   aromatic  1.389  0.020  1.389
 BKV  N    C7   aromatic  1.377  0.020  1.377
 BKV  N    C8   aromatic  1.360  0.020  1.360
 BKV  N    C12  single    1.411  0.020  1.411
 BKV  O    C10  double    1.220  0.020  1.220
 BKV  BR   C15  single    1.886  0.020  1.886
 BKV  C1   C2   aromatic  1.388  0.020  1.388
 BKV  N1   C10  single    1.396  0.020  1.396
 BKV  N1   C11  single    1.351  0.020  1.351
 BKV  C2   C3   aromatic  1.397  0.020  1.397
 BKV  N2   C8   single    1.349  0.020  1.349
 BKV  N2   C11  double    1.290  0.020  1.290
 BKV  C3   C4   aromatic  1.396  0.020  1.396
 BKV  C3   C6   single    1.467  0.020  1.467
 BKV  C4   C5   aromatic  1.387  0.020  1.387
 BKV  C6   C7   aromatic  1.368  0.020  1.368
 BKV  C6   C9   aromatic  1.431  0.020  1.431
 BKV  C8   C9   aromatic  1.391  0.020  1.391
 BKV  C9   C10  single    1.434  0.020  1.434
 BKV  C12  C13  aromatic  1.389  0.020  1.389
 BKV  C12  C17  aromatic  1.389  0.020  1.389
 BKV  C13  C14  aromatic  1.386  0.020  1.386
 BKV  C14  C15  aromatic  1.387  0.020  1.387
 BKV  C15  C16  aromatic  1.387  0.020  1.387
 BKV  C16  C17  aromatic  1.386  0.020  1.386
 BKV  C    H    single    0.930  0.020  1.080
 BKV  C1   H1   single    0.930  0.020  1.080
 BKV  N1   HN1  single    0.860  0.020  1.020
 BKV  C2   H2   single    0.930  0.020  1.080
 BKV  C4   H4   single    0.930  0.020  1.080
 BKV  C5   H5   single    0.930  0.020  1.080
 BKV  C7   H7   single    0.930  0.020  1.080
 BKV  C11  H11  single    0.930  0.020  1.080
 BKV  C13  H13  single    0.930  0.020  1.080
 BKV  C14  H14  single    0.930  0.020  1.080
 BKV  C16  H16  single    0.930  0.020  1.080
 BKV  C17  H17  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
 BKV  H    C    C5   120.29  3.000
 BKV  H    C    C1   120.25  3.000
 BKV  C5   C    C1   119.46  3.000
 BKV  C12  N    C8   126.54  3.000
 BKV  C12  N    C7   125.01  3.000
 BKV  C8   N    C7   108.41  3.000
 BKV  H1   C1   C2   119.65  3.000
 BKV  H1   C1   C    120.18  3.000
 BKV  C2   C1   C    120.16  3.000
 BKV  HN1  N1   C11  117.76  3.000
 BKV  HN1  N1   C10  116.69  3.000
 BKV  C11  N1   C10  125.54  3.000
 BKV  H2   C2   C3   119.63  3.000
 BKV  H2   C2   C1   119.51  3.000
 BKV  C3   C2   C1   120.86  3.000
 BKV  C11  N2   C8   113.52  3.000
 BKV  C6   C3   C4   121.58  3.000
 BKV  C6   C3   C2   119.91  3.000
 BKV  C4   C3   C2   118.48  3.000
 BKV  H4   C4   C5   119.51  3.000
 BKV  H4   C4   C3   119.86  3.000
 BKV  C5   C4   C3   120.62  3.000
 BKV  H5   C5   C4   119.54  3.000
 BKV  H5   C5   C    120.04  3.000
 BKV  C4   C5   C    120.41  3.000
 BKV  C9   C6   C7   105.73  3.000
 BKV  C9   C6   C3   129.75  3.000
 BKV  C7   C6   C3   124.52  3.000
 BKV  H7   C7   C6   129.55  3.000
 BKV  H7   C7   N    120.37  3.000
 BKV  C6   C7   N    110.08  3.000
 BKV  C9   C8   N2   127.33  3.000
 BKV  C9   C8   N    108.29  3.000
 BKV  N2   C8   N    124.38  3.000
 BKV  C10  C9   C8   118.07  3.000
 BKV  C10  C9   C6   134.37  3.000
 BKV  C8   C9   C6   107.49  3.000
 BKV  C9   C10  N1   111.13  3.000
 BKV  C9   C10  O    128.49  3.000
 BKV  N1   C10  O    120.37  3.000
 BKV  H11  C11  N2   120.05  3.000
 BKV  H11  C11  N1   115.61  3.000
 BKV  N2   C11  N1   124.34  3.000
 BKV  C17  C12  C13  120.21  3.000
 BKV  C17  C12  N    120.40  3.000
 BKV  C13  C12  N    119.39  3.000
 BKV  H13  C13  C14  119.53  3.000
 BKV  H13  C13  C12  120.31  3.000
 BKV  C14  C13  C12  120.15  3.000
 BKV  H14  C14  C15  121.22  3.000
 BKV  H14  C14  C13  119.55  3.000
 BKV  C15  C14  C13  119.22  3.000
 BKV  C16  C15  C14  121.04  3.000
 BKV  C16  C15  BR   119.49  3.000
 BKV  C14  C15  BR   119.47  3.000
 BKV  H16  C16  C17  119.46  3.000
 BKV  H16  C16  C15  121.08  3.000
 BKV  C17  C16  C15  119.45  3.000
 BKV  H17  C17  C16  119.49  3.000
 BKV  H17  C17  C12  120.59  3.000
 BKV  C16  C17  C12  119.91  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
 BKV  CONST_01  C3   C2   C1   C      0.00  0.0  0
 BKV  CONST_02  C3   C4   C5   C      0.00  0.0  0
 BKV  CONST_03  C3   C6   C7   N    180.00  0.0  0
 BKV  CONST_04  C9   C6   C7   N      0.00  0.0  0
 BKV  CONST_05  C6   C9   C8   N      0.00  0.0  0
 BKV  CONST_06  C14  C13  C12  N    180.00  0.0  0
 BKV  CONST_07  C16  C17  C12  N    180.00  0.0  0
 BKV  CONST_08  C4   C5   C    C1     0.00  0.0  0
 BKV  CONST_09  C4   C3   C2   C1     0.00  0.0  0
 BKV  CONST_10  C6   C3   C2   C1   180.00  0.0  0
 BKV  CONST_11  C5   C    C1   C2     0.00  0.0  0
 BKV  CONST_12  C5   C4   C3   C2     0.00  0.0  0
 BKV  CONST_15  C8   C9   C6   C3   180.00  0.0  0
 BKV  CONST_18  C6   C3   C4   C5   180.00  0.0  0
 BKV  CONST_19  C8   N    C7   C6     0.00  0.0  0
 BKV  CONST_20  C12  N    C7   C6   180.00  0.0  0
 BKV  CONST_21  C9   C8   N    C7     0.00  0.0  0
 BKV  CONST_24  C8   C9   C6   C7     0.00  0.0  0
 BKV  CONST_27  C12  N    C8   C9   180.00  0.0  0
 BKV  CONST_28  C15  C14  C13  C12    0.00  0.0  0
 BKV  CONST_29  C15  C16  C17  C12    0.00  0.0  0
 BKV  CONST_30  C16  C17  C12  C13    0.00  0.0  0
 BKV  CONST_31  C16  C15  C14  C13    0.00  0.0  0
 BKV  CONST_32  C17  C12  C13  C14    0.00  0.0  0
 BKV  CONST_33  C17  C16  C15  C14    0.00  0.0  0
 BKV  CONST_34  C12  N    C8   N2     0.00  0.0  0
 BKV  CONST_35  C10  C9   C6   C3     0.00  0.0  0
 BKV  CONST_36  C8   N2   C11  N1     0.00  0.0  0
 BKV  CONST_37  C10  N1   C11  N2     0.00  0.0  0
 BKV  CONST_38  C11  N1   C10  C9     0.00  0.0  0
 BKV  CONST_39  C13  C14  C15  BR   180.00  0.0  0
 BKV  CONST_40  C17  C16  C15  BR   180.00  0.0  0
 BKV  CONST_41  C11  N1   C10  O    180.00  0.0  0
 BKV  CONST_42  H2   C2   C1   C    180.00  0.0  0
 BKV  CONST_43  H4   C4   C5   C    180.00  0.0  0
 BKV  CONST_44  H13  C13  C12  N      0.00  0.0  0
 BKV  CONST_45  H17  C17  C12  N      0.00  0.0  0
 BKV  CONST_46  H5   C5   C    C1   180.00  0.0  0
 BKV  CONST_47  H    C    C1   C2   180.00  0.0  0
 BKV  CONST_48  H1   C1   C2   C3   180.00  0.0  0
 BKV  CONST_49  H7   C7   C6   C3     0.00  0.0  0
 BKV  CONST_50  H14  C14  C13  C12  180.00  0.0  0
 BKV  CONST_51  H16  C16  C17  C12  180.00  0.0  0
 BKV  CONST_52  HN1  N1   C11  N2   180.00  0.0  0
 BKV  CONST_53  H11  C11  N2   C8   180.00  0.0  0

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
 BKV  plan-1  C    0.020
 BKV  plan-1  C1   0.020
 BKV  plan-1  C2   0.020
 BKV  plan-1  C3   0.020
 BKV  plan-1  C4   0.020
 BKV  plan-1  C5   0.020
 BKV  plan-1  C6   0.020
 BKV  plan-1  H    0.020
 BKV  plan-1  H1   0.020
 BKV  plan-1  H2   0.020
 BKV  plan-1  H4   0.020
 BKV  plan-1  H5   0.020
 BKV  plan-2  N    0.020
 BKV  plan-2  BR   0.020
 BKV  plan-2  C12  0.020
 BKV  plan-2  C13  0.020
 BKV  plan-2  C14  0.020
 BKV  plan-2  C15  0.020
 BKV  plan-2  C16  0.020
 BKV  plan-2  C17  0.020
 BKV  plan-2  H13  0.020
 BKV  plan-2  H14  0.020
 BKV  plan-2  H16  0.020
 BKV  plan-2  H17  0.020
 BKV  plan-3  N    0.020
 BKV  plan-3  O    0.020
 BKV  plan-3  N1   0.020
 BKV  plan-3  N2   0.020
 BKV  plan-3  C3   0.020
 BKV  plan-3  C6   0.020
 BKV  plan-3  C7   0.020
 BKV  plan-3  C8   0.020
 BKV  plan-3  C9   0.020
 BKV  plan-3  C10  0.020
 BKV  plan-3  C11  0.020
 BKV  plan-3  C12  0.020
 BKV  plan-3  HN1  0.020
 BKV  plan-3  H7   0.020
 BKV  plan-3  H11  0.020

