# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:31:33 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
#
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
 BVZ  BVZ  '[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide'  ligand  56  31  .  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_BVZ
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
 BVZ  C11  C  CR16   0  -0.073  -4.8731   2.9022  -0.0701
 BVZ  C12  C  CR16   0  -0.399  -3.8348   2.0162   0.0043
 BVZ  C13  C  CR66   0   0.257  -4.1057   0.6289  -0.0211
 BVZ  C15  C  CH2    0  -0.318  -0.1818  -2.0732  -0.9813
 BVZ  O01  O  OS     0  -0.653  -1.0731   0.7166  -1.0537
 BVZ  O03  O  OS     0  -0.650  -1.2459   0.6961   1.4578
 BVZ  C04  C  CR6    0  -0.219  -3.1355  -0.4099   0.0498
 BVZ  C05  C  CR16   0  -0.235  -3.5141  -1.7239   0.0190
 BVZ  C06  C  CR16   0  -0.248  -4.8727  -2.0840  -0.0859
 BVZ  C07  C  CR16   0  -0.286  -5.8310  -1.1152  -0.1561
 BVZ  C08  C  CR66   0  -0.011  -5.4651   0.2484  -0.1237
 BVZ  C09  C  CR16   0  -0.080  -6.4426   1.2687  -0.1931
 BVZ  N10  N  N      0  -0.401  -6.1708   2.5437  -0.1685
 BVZ  N14  N  N      0  -0.577  -0.6030  -1.3835   0.2376
 BVZ  C16  C  CH2    0  -0.425   1.3048  -1.9377  -1.2544
 BVZ  C17  C  CH2    0  -0.299   2.2019  -2.2671  -0.0651
 BVZ  N18  N  NT     0  -0.452   2.1110  -1.2569   0.9829
 BVZ  C19  C  CH2    0  -0.341   3.3935  -0.8712   1.5626
 BVZ  C20  C  CR6    0  -0.042   4.4077  -0.3641   0.5588
 BVZ  C21  C  CR16   0  -0.278   5.6011  -1.0877   0.4730
 BVZ  C22  C  CR16   0  -0.292   6.6216  -0.7212  -0.3909
 BVZ  C23  C  CR16   0  -0.251   6.4393   0.3926  -1.1972
 BVZ  C24  C  CR16   0  -0.376   5.2532   1.1084  -1.1107
 BVZ  C25  C  CR6    0  -0.091   4.2031   0.7787  -0.2405
 BVZ  B26  B  B     -1   0.440   2.8762   1.7809  -0.2843
 BVZ  O27  O  OB     0  -0.774   1.8559   1.4990   0.7007
 BVZ  O28  O  OB     0  -0.751   3.3047   3.1665   0.0149
 BVZ  C30  C  CH2    0  -0.260   1.1502  -1.5473   2.0285
 BVZ  C31  C  CH2    0  -0.347  -0.2167  -1.9860   1.5064
 BVZ  H36  H  HCR6   0   0.274  -4.6747   3.9668  -0.0509
 BVZ  H37  H  HCR6   0   0.270  -2.8306   2.4044   0.0824
 BVZ  H38  H  HCH2   0   0.250  -0.4458  -3.1267  -0.8538
 BVZ  H39  H  HCH2   0   0.268  -0.7593  -1.7104  -1.8307
 BVZ  H32  H  HCR6   0   0.286  -2.7744  -2.5110   0.0726
 BVZ  H33  H  HCR6   0   0.279  -5.1399  -3.1311  -0.1102
 BVZ  H34  H  HCR6   0   0.274  -6.8783  -1.3782  -0.2382
 BVZ  H35  H  HCR6   0   0.275  -7.4876   0.9832  -0.2715
 BVZ  H40  H  HCH2   0   0.228   1.5491  -2.6092  -2.0825
 BVZ  H41  H  HCH2   0   0.249   1.5329  -0.9202  -1.5784
 BVZ  H43  H  HCH2   0   0.214   1.9951  -3.2767   0.3193
 BVZ  H42  H  HCH2   0   0.256   3.2275  -2.2963  -0.4325
 BVZ  H45  H  HCH2   0   0.241   3.1903  -0.0973   2.3071
 BVZ  H44  H  HCH2   0   0.213   3.8397  -1.7130   2.1155
 BVZ  H46  H  HCR6   0   0.230   5.7279  -1.9653   1.0985
 BVZ  H47  H  HCR6   0   0.237   7.5367  -1.2987  -0.4341
 BVZ  H48  H  HCR6   0   0.233   7.2156   0.7024  -1.8873
 BVZ  H49  H  HCR6   0   0.210   5.1498   1.9720  -1.7623
 BVZ  H50  H  H      0   0.469   1.6719   0.5471   0.6585
 BVZ  H53  H  HCH2   0   0.214   1.5008  -2.3387   2.7103
 BVZ  H54  H  HCH2   0   0.236   1.0392  -0.6436   2.6324
 BVZ  H2   H  HCH2   0   0.281  -0.9695  -1.7946   2.2713
 BVZ  H3   H  HCH2   0   0.264  -0.2356  -3.0638   1.3378
 BVZ  OXT  O  OB     0  -0.765   2.3408   1.6595  -1.6706
 BVZ  H1   H  H      0   0.416   4.0386   3.4153  -0.5506
 BVZ  H4   H  H      0   0.413   1.3836   1.7157  -1.6048
 BVZ  S02  S  S      0   1.414  -1.4074   0.0197   0.1805

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
 BVZ  O01  S02  double    1.456  0.020  1.456
 BVZ  C09  N10  aromatic  1.304  0.020  1.304
 BVZ  C09  C08  aromatic  1.415  0.020  1.415
 BVZ  C07  C06  aromatic  1.365  0.020  1.365
 BVZ  C07  C08  aromatic  1.412  0.020  1.412
 BVZ  N10  C11  aromatic  1.350  0.020  1.350
 BVZ  C06  C05  aromatic  1.409  0.020  1.409
 BVZ  C08  C13  aromatic  1.415  0.020  1.415
 BVZ  C11  C12  aromatic  1.367  0.020  1.367
 BVZ  C13  C12  aromatic  1.414  0.020  1.414
 BVZ  C13  C04  aromatic  1.423  0.020  1.423
 BVZ  C05  C04  aromatic  1.368  0.020  1.368
 BVZ  C04  S02  single    1.786  0.020  1.786
 BVZ  S02  N14  single    1.618  0.020  1.618
 BVZ  S02  O03  double    1.454  0.020  1.454
 BVZ  C15  C16  single    1.518  0.020  1.518
 BVZ  C15  N14  single    1.462  0.020  1.462
 BVZ  C16  C17  single    1.526  0.020  1.526
 BVZ  N14  C31  single    1.457  0.020  1.457
 BVZ  C31  C30  single    1.528  0.020  1.528
 BVZ  C17  N18  single    1.458  0.020  1.458
 BVZ  O28  B26  single    1.481  0.020  1.481
 BVZ  N18  C30  single    1.449  0.020  1.449
 BVZ  N18  C19  single    1.459  0.020  1.459
 BVZ  O27  B26  single    1.446  0.020  1.446
 BVZ  B26  C25  single    1.663  0.020  1.663
 BVZ  C25  C24  aromatic  1.403  0.020  1.403
 BVZ  C25  C20  aromatic  1.409  0.020  1.409
 BVZ  C19  C20  single    1.514  0.020  1.514
 BVZ  C24  C23  aromatic  1.388  0.020  1.388
 BVZ  C20  C21  aromatic  1.398  0.020  1.398
 BVZ  C23  C22  aromatic  1.387  0.020  1.387
 BVZ  C21  C22  aromatic  1.386  0.020  1.386
 BVZ  C11  H36  single    0.930  0.020  1.080
 BVZ  C12  H37  single    0.930  0.020  1.080
 BVZ  C15  H38  single    0.970  0.020  1.090
 BVZ  C15  H39  single    0.970  0.020  1.090
 BVZ  C05  H32  single    0.930  0.020  1.080
 BVZ  C06  H33  single    0.930  0.020  1.080
 BVZ  C07  H34  single    0.930  0.020  1.080
 BVZ  C09  H35  single    0.930  0.020  1.080
 BVZ  C16  H40  single    0.970  0.020  1.090
 BVZ  C16  H41  single    0.970  0.020  1.090
 BVZ  C17  H43  single    0.970  0.020  1.090
 BVZ  C17  H42  single    0.970  0.020  1.090
 BVZ  C19  H45  single    0.970  0.020  1.090
 BVZ  C19  H44  single    0.970  0.020  1.090
 BVZ  C21  H46  single    0.930  0.020  1.080
 BVZ  C22  H47  single    0.930  0.020  1.080
 BVZ  C23  H48  single    0.930  0.020  1.080
 BVZ  C24  H49  single    0.930  0.020  1.080
 BVZ  O27  H50  single    0.850  0.020  0.980
 BVZ  C30  H53  single    0.970  0.020  1.090
 BVZ  C30  H54  single    0.970  0.020  1.090
 BVZ  C31  H2   single    0.970  0.020  1.090
 BVZ  C31  H3   single    0.970  0.020  1.090
 BVZ  B26  OXT  single    1.491  0.020  1.491
 BVZ  O28  H1   single    0.850  0.020  0.980
 BVZ  OXT  H4   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
 BVZ  H36  C11  N10  116.01  3.000
 BVZ  H36  C11  C12  119.80  3.000
 BVZ  N10  C11  C12  124.20  3.000
 BVZ  H37  C12  C13  122.18  3.000
 BVZ  H37  C12  C11  118.52  3.000
 BVZ  C13  C12  C11  119.30  3.000
 BVZ  C08  C13  C04  117.52  3.000
 BVZ  C04  C13  C12  125.78  3.000
 BVZ  C08  C13  C12  116.69  3.000
 BVZ  H39  C15  H38  106.48  3.000
 BVZ  H39  C15  C16  110.44  3.000
 BVZ  H38  C15  C16  110.09  3.000
 BVZ  H39  C15  N14  109.89  3.000
 BVZ  H38  C15  N14  106.72  3.000
 BVZ  C16  C15  N14  112.96  3.000
 BVZ  C05  C04  S02  120.04  3.000
 BVZ  S02  C04  C13  119.20  3.000
 BVZ  C05  C04  C13  120.76  3.000
 BVZ  H32  C05  C06  118.49  3.000
 BVZ  H32  C05  C04  120.58  3.000
 BVZ  C06  C05  C04  120.92  3.000
 BVZ  H33  C06  C07  120.86  3.000
 BVZ  H33  C06  C05  119.18  3.000
 BVZ  C07  C06  C05  119.96  3.000
 BVZ  H34  C07  C08  119.13  3.000
 BVZ  H34  C07  C06  120.71  3.000
 BVZ  C08  C07  C06  120.16  3.000
 BVZ  C09  C08  C07  121.08  3.000
 BVZ  C07  C08  C13  120.67  3.000
 BVZ  C09  C08  C13  118.25  3.000
 BVZ  H35  C09  N10  117.32  3.000
 BVZ  H35  C09  C08  118.60  3.000
 BVZ  N10  C09  C08  124.08  3.000
 BVZ  C09  N10  C11  117.48  3.000
 BVZ  C31  N14  S02  121.41  3.000
 BVZ  C31  N14  C15  117.04  3.000
 BVZ  S02  N14  C15  121.51  3.000
 BVZ  H41  C16  H40  107.51  3.000
 BVZ  H41  C16  C17  108.04  3.000
 BVZ  H40  C16  C17  109.04  3.000
 BVZ  H41  C16  C15  109.95  3.000
 BVZ  H40  C16  C15  107.47  3.000
 BVZ  C17  C16  C15  114.61  3.000
 BVZ  H42  C17  H43  105.68  3.000
 BVZ  H42  C17  N18  108.63  3.000
 BVZ  H43  C17  N18  111.90  3.000
 BVZ  H42  C17  C16  107.23  3.000
 BVZ  H43  C17  C16  111.10  3.000
 BVZ  N18  C17  C16  111.96  3.000
 BVZ  C30  N18  C19  110.43  3.000
 BVZ  C19  N18  C17  114.44  3.000
 BVZ  C30  N18  C17  114.89  3.000
 BVZ  H44  C19  H45  105.94  3.000
 BVZ  H44  C19  C20  108.50  3.000
 BVZ  H45  C19  C20  109.81  3.000
 BVZ  H44  C19  N18  110.69  3.000
 BVZ  H45  C19  N18  107.12  3.000
 BVZ  C20  C19  N18  114.44  3.000
 BVZ  C25  C20  C21  120.57  3.000
 BVZ  C21  C20  C19  116.04  3.000
 BVZ  C25  C20  C19  123.38  3.000
 BVZ  H46  C21  C22  119.14  3.000
 BVZ  H46  C21  C20  118.87  3.000
 BVZ  C22  C21  C20  121.99  3.000
 BVZ  H47  C22  C23  121.06  3.000
 BVZ  H47  C22  C21  120.40  3.000
 BVZ  C23  C22  C21  118.54  3.000
 BVZ  H48  C23  C24  120.29  3.000
 BVZ  H48  C23  C22  120.37  3.000
 BVZ  C24  C23  C22  119.35  3.000
 BVZ  H49  C24  C25  119.16  3.000
 BVZ  H49  C24  C23  116.98  3.000
 BVZ  C25  C24  C23  123.85  3.000
 BVZ  B26  C25  C24  116.05  3.000
 BVZ  C24  C25  C20  115.69  3.000
 BVZ  B26  C25  C20  128.26  3.000
 BVZ  OXT  B26  O28  111.58  3.000
 BVZ  OXT  B26  O27  111.36  3.000
 BVZ  O28  B26  O27  104.41  3.000
 BVZ  OXT  B26  C25  105.18  3.000
 BVZ  O27  B26  C25  115.31  3.000
 BVZ  O28  B26  C25  109.12  3.000
 BVZ  H50  O27  B26  107.18  3.000
 BVZ  H1   O28  B26  110.17  3.000
 BVZ  H54  C30  H53  106.52  3.000
 BVZ  H54  C30  C31  109.61  3.000
 BVZ  H53  C30  C31  106.85  3.000
 BVZ  H54  C30  N18  107.48  3.000
 BVZ  H53  C30  N18  112.29  3.000
 BVZ  C31  C30  N18  113.84  3.000
 BVZ  H3   C31  H2   105.66  3.000
 BVZ  H3   C31  C30  110.61  3.000
 BVZ  H2   C31  C30  109.12  3.000
 BVZ  H3   C31  N14  105.63  3.000
 BVZ  H2   C31  N14  110.82  3.000
 BVZ  C30  C31  N14  114.59  3.000
 BVZ  H4   OXT  B26  106.81  3.000
 BVZ  N14  S02  C04  105.96  3.000
 BVZ  N14  S02  O03  108.48  3.000
 BVZ  C04  S02  O03  106.48  3.000
 BVZ  O03  S02  O01  119.76  3.000
 BVZ  N14  S02  O01  109.31  3.000
 BVZ  C04  S02  O01  105.98  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
 BVZ  CONST_01  C08  C09  N10  C11     0.00   0.0  0
 BVZ  CONST_02  C08  C13  C12  C11     0.00   0.0  0
 BVZ  CONST_03  C04  C13  C12  C11   180.00   0.0  0
 BVZ  CONST_04  C09  N10  C11  C12     0.00   0.0  0
 BVZ  CONST_05  C09  C08  C13  C12     0.00   0.0  0
 BVZ  CONST_06  C07  C08  C13  C12   180.00   0.0  0
 BVZ  CONST_07  C05  C04  C13  C12   180.00   0.0  0
 BVZ  CONST_08  N10  C09  C08  C13     0.00   0.0  0
 BVZ  CONST_09  C06  C07  C08  C13     0.00   0.0  0
 BVZ  CONST_10  N10  C11  C12  C13     0.00   0.0  0
 BVZ  CONST_11  C06  C05  C04  C13     0.00   0.0  0
 BVZ  CONST_12  C09  C08  C13  C04   180.00   0.0  0
 BVZ  CONST_13  C07  C08  C13  C04     0.00   0.0  0
 BVZ  CONST_14  C07  C06  C05  C04     0.00   0.0  0
 BVZ  CONST_15  C08  C07  C06  C05     0.00   0.0  0
 BVZ  CONST_16  C08  C13  C04  C05     0.00   0.0  0
 BVZ  CONST_17  C09  C08  C07  C06   180.00   0.0  0
 BVZ  CONST_18  N10  C09  C08  C07   180.00   0.0  0
 BVZ  CONST_19  C23  C24  C25  C20     0.00   0.0  0
 BVZ  CONST_20  C23  C22  C21  C20     0.00   0.0  0
 BVZ  CONST_21  C24  C25  C20  C21     0.00   0.0  0
 BVZ  CONST_22  C24  C23  C22  C21     0.00   0.0  0
 BVZ  CONST_23  C25  C24  C23  C22     0.00   0.0  0
 BVZ  CONST_24  C25  C20  C21  C22     0.00   0.0  0
 BVZ  CONST_25  S02  C04  C13  C12     0.00   0.0  0
 BVZ  CONST_26  C08  C13  C04  S02   180.00   0.0  0
 BVZ  CONST_27  C06  C05  C04  S02   180.00   0.0  0
 BVZ  CONST_28  C24  C25  C20  C19   180.00   0.0  0
 BVZ  CONST_29  C22  C21  C20  C19   180.00   0.0  0
 BVZ  CONST_30  B26  C25  C20  C21   180.00   0.0  0
 BVZ  CONST_31  B26  C25  C24  C23   180.00   0.0  0
 BVZ  CONST_32  H35  C09  N10  C11   180.00   0.0  0
 BVZ  CONST_33  H34  C07  C08  C13   180.00   0.0  0
 BVZ  CONST_34  H36  C11  C12  C13   180.00   0.0  0
 BVZ  CONST_35  H32  C05  C04  C13   180.00   0.0  0
 BVZ  CONST_36  H37  C12  C13  C04     0.00   0.0  0
 BVZ  CONST_37  H33  C06  C05  C04   180.00   0.0  0
 BVZ  CONST_38  H49  C24  C25  C20   180.00   0.0  0
 BVZ  CONST_39  H47  C22  C21  C20   180.00   0.0  0
 BVZ  CONST_40  H48  C23  C22  C21   180.00   0.0  0
 BVZ  CONST_41  H46  C21  C22  C23   180.00   0.0  0
 BVZ  Var_01    N14  S02  C04  C13  -179.98  30.0  2
 BVZ  Var_02    C25  C20  C19  N18    61.21  30.0  2
 BVZ  Var_03    O28  B26  C25  C20   122.56  30.0  2

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
 BVZ  plan-1  C19  0.020
 BVZ  plan-1  C20  0.020
 BVZ  plan-1  C21  0.020
 BVZ  plan-1  C22  0.020
 BVZ  plan-1  C23  0.020
 BVZ  plan-1  C24  0.020
 BVZ  plan-1  C25  0.020
 BVZ  plan-1  B26  0.020
 BVZ  plan-1  H46  0.020
 BVZ  plan-1  H47  0.020
 BVZ  plan-1  H48  0.020
 BVZ  plan-1  H49  0.020
 BVZ  plan-2  C11  0.020
 BVZ  plan-2  C12  0.020
 BVZ  plan-2  C13  0.020
 BVZ  plan-2  C04  0.020
 BVZ  plan-2  C05  0.020
 BVZ  plan-2  C06  0.020
 BVZ  plan-2  C07  0.020
 BVZ  plan-2  C08  0.020
 BVZ  plan-2  C09  0.020
 BVZ  plan-2  N10  0.020
 BVZ  plan-2  H36  0.020
 BVZ  plan-2  H37  0.020
 BVZ  plan-2  H32  0.020
 BVZ  plan-2  H33  0.020
 BVZ  plan-2  H34  0.020
 BVZ  plan-2  H35  0.020
 BVZ  plan-2  S02  0.020

