# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:40:31 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: [7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
#
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
 HB8  HB8  '[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide'  ligand  38  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HB8
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
 HB8  C01  C  CR16   0  -0.264  -0.2312  -3.7053   0.1105
 HB8  C02  C  CR16   0  -0.321   0.8099  -2.8042   0.3538
 HB8  C03  C  CR6    0   0.347   0.5623  -1.4399   0.3839
 HB8  N04  N  NH1    0  -0.768   1.5623  -0.4896   0.6370
 HB8  C05  C  C      0   0.742   2.7883  -0.4779   0.0423
 HB8  O06  O  O      0  -0.495   3.1932  -1.3326  -0.7125
 HB8  O07  O  O2     0  -0.501   3.4504   0.6064   0.4313
 HB8  C08  C  CT     0   0.187   4.7697   0.9498  -0.0745
 HB8  C09  C  CH3    0  -0.668   5.8008  -0.0775   0.3724
 HB8  C10  C  CH3    0  -0.674   4.7536   1.1194  -1.5897
 HB8  C11  C  CH3    0  -0.658   5.0443   2.2940   0.5864
 HB8  C12  C  CR56   0  -0.307  -0.7483  -1.0020   0.1826
 HB8  S13  S  S2     0   0.110  -1.3192   0.6361   0.1483
 HB8  C14  C  CR5    0  -0.331  -2.9661   0.1455  -0.1579
 HB8  B15  B  B     -1   0.462  -4.1000   1.3362  -0.2290
 HB8  O16  O  OB     0  -0.742  -3.4580   2.6153  -0.5487
 HB8  O17  O  OB     0  -0.741  -5.0680   0.8906  -1.2355
 HB8  O18  O  OB     0  -0.732  -4.6865   1.5545   1.0968
 HB8  C19  C  CR15   0  -0.348  -3.0474  -1.2074  -0.2362
 HB8  C20  C  CR56   0   0.227  -1.8040  -1.9016  -0.0475
 HB8  C21  C  CR16   0  -0.348  -1.5280  -3.2736  -0.0886
 HB8  H1   H  HCR6   0   0.252  -0.0102  -4.7644   0.0876
 HB8  H2   H  HCR6   0   0.260   1.8086  -3.1770   0.5303
 HB8  H3   H  HNH1   0   0.405   1.3047   0.3235   1.1777
 HB8  H4   H  HCH3   0   0.235   6.7984   0.2694   0.0993
 HB8  H5   H  HCH3   0   0.236   5.7796  -0.2067   1.4556
 HB8  H6   H  HCH3   0   0.246   5.6476  -1.0475  -0.0968
 HB8  H7   H  HCH3   0   0.236   3.9811   1.8260  -1.8957
 HB8  H8   H  HCH3   0   0.236   5.7143   1.5267  -1.9078
 HB8  H9   H  HCH3   0   0.248   4.6005   0.1805  -2.1161
 HB8  H10  H  HCH3   0   0.238   4.3041   3.0396   0.2924
 HB8  H11  H  HCH3   0   0.238   5.0327   2.2084   1.6744
 HB8  H12  H  HCH3   0   0.231   6.0262   2.6632   0.2903
 HB8  H13  H  H      0   0.426  -3.0629   2.5714  -1.4222
 HB8  H14  H  H      0   0.431  -5.7837   1.5314  -1.2890
 HB8  H15  H  H      0   0.425  -4.9631   0.7114   1.4628
 HB8  H16  H  HCR5   0   0.235  -3.9774  -1.7246  -0.4395
 HB8  H17  H  HCR6   0   0.246  -2.3240  -3.9846  -0.2720

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
 HB8  C09  C08  single    1.523  0.020  1.523
 HB8  C11  C08  single    1.523  0.020  1.523
 HB8  C08  C10  single    1.525  0.020  1.525
 HB8  C08  O07  single    1.454  0.020  1.454
 HB8  O17  B15  single    1.466  0.020  1.466
 HB8  O07  C05  single    1.329  0.020  1.329
 HB8  O06  C05  double    1.210  0.020  1.210
 HB8  C05  N04  single    1.363  0.020  1.363
 HB8  O18  B15  single    1.466  0.020  1.466
 HB8  S13  C14  aromatic  1.745  0.020  1.745
 HB8  S13  C12  aromatic  1.735  0.020  1.735
 HB8  B15  O16  single    1.466  0.020  1.466
 HB8  B15  C14  single    1.646  0.020  1.646
 HB8  N04  C03  single    1.403  0.020  1.403
 HB8  C14  C19  aromatic  1.358  0.020  1.358
 HB8  C12  C03  aromatic  1.396  0.020  1.396
 HB8  C12  C20  aromatic  1.406  0.020  1.406
 HB8  C03  C02  aromatic  1.387  0.020  1.387
 HB8  C19  C20  aromatic  1.436  0.020  1.436
 HB8  C20  C21  aromatic  1.400  0.020  1.400
 HB8  C02  C01  aromatic  1.398  0.020  1.398
 HB8  C21  C01  aromatic  1.381  0.020  1.381
 HB8  C01  H1   single    0.930  0.020  1.080
 HB8  C02  H2   single    0.930  0.020  1.080
 HB8  N04  H3   single    0.860  0.020  1.020
 HB8  C09  H4   single    0.970  0.020  1.090
 HB8  C09  H5   single    0.970  0.020  1.090
 HB8  C09  H6   single    0.970  0.020  1.090
 HB8  C10  H7   single    0.970  0.020  1.090
 HB8  C10  H8   single    0.970  0.020  1.090
 HB8  C10  H9   single    0.970  0.020  1.090
 HB8  C11  H10  single    0.970  0.020  1.090
 HB8  C11  H11  single    0.970  0.020  1.090
 HB8  C11  H12  single    0.970  0.020  1.090
 HB8  O16  H13  single    0.850  0.020  0.980
 HB8  O17  H14  single    0.850  0.020  0.980
 HB8  O18  H15  single    0.850  0.020  0.980
 HB8  C19  H16  single    0.930  0.020  1.080
 HB8  C21  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
 HB8  H1   C01  C21  119.65  3.000
 HB8  H1   C01  C02  118.84  3.000
 HB8  C21  C01  C02  121.51  3.000
 HB8  H2   C02  C03  120.05  3.000
 HB8  H2   C02  C01  119.62  3.000
 HB8  C03  C02  C01  120.32  3.000
 HB8  C12  C03  N04  118.86  3.000
 HB8  C12  C03  C02  118.22  3.000
 HB8  N04  C03  C02  122.90  3.000
 HB8  H3   N04  C05  117.15  3.000
 HB8  H3   N04  C03  117.40  3.000
 HB8  C05  N04  C03  124.64  3.000
 HB8  O07  C05  O06  126.32  3.000
 HB8  O06  C05  N04  124.56  3.000
 HB8  O07  C05  N04  109.12  3.000
 HB8  C08  O07  C05  122.89  3.000
 HB8  C11  C08  C10  109.57  3.000
 HB8  C10  C08  C09  111.95  3.000
 HB8  C11  C08  C09  110.25  3.000
 HB8  C10  C08  O07  111.24  3.000
 HB8  C11  C08  O07  102.77  3.000
 HB8  C09  C08  O07  110.67  3.000
 HB8  H6   C09  H5   108.65  3.000
 HB8  H6   C09  H4   107.72  3.000
 HB8  H5   C09  H4   107.70  3.000
 HB8  H6   C09  C08  112.30  3.000
 HB8  H5   C09  C08  110.98  3.000
 HB8  H4   C09  C08  109.34  3.000
 HB8  H9   C10  H8   107.78  3.000
 HB8  H9   C10  H7   108.90  3.000
 HB8  H8   C10  H7   107.46  3.000
 HB8  H9   C10  C08  112.74  3.000
 HB8  H8   C10  C08  108.79  3.000
 HB8  H7   C10  C08  111.00  3.000
 HB8  H12  C11  H11  107.88  3.000
 HB8  H12  C11  H10  107.84  3.000
 HB8  H11  C11  H10  108.36  3.000
 HB8  H12  C11  C08  110.09  3.000
 HB8  H11  C11  C08  111.19  3.000
 HB8  H10  C11  C08  111.34  3.000
 HB8  C20  C12  S13  110.72  3.000
 HB8  C20  C12  C03  121.84  3.000
 HB8  S13  C12  C03  127.43  3.000
 HB8  C14  S13  C12   92.78  3.000
 HB8  C19  C14  B15  132.63  3.000
 HB8  C19  C14  S13  110.29  3.000
 HB8  B15  C14  S13  117.02  3.000
 HB8  O18  B15  O17  113.71  3.000
 HB8  O18  B15  O16  104.03  3.000
 HB8  O17  B15  O16  113.86  3.000
 HB8  O16  B15  C14  109.81  3.000
 HB8  O18  B15  C14  110.14  3.000
 HB8  O17  B15  C14  105.35  3.000
 HB8  H13  O16  B15  109.80  3.000
 HB8  H14  O17  B15  109.09  3.000
 HB8  H15  O18  B15  109.23  3.000
 HB8  H16  C19  C20  122.48  3.000
 HB8  H16  C19  C14  122.55  3.000
 HB8  C20  C19  C14  114.97  3.000
 HB8  C21  C20  C19  129.82  3.000
 HB8  C21  C20  C12  118.93  3.000
 HB8  C19  C20  C12  111.23  3.000
 HB8  H17  C21  C20  120.23  3.000
 HB8  H17  C21  C01  120.61  3.000
 HB8  C20  C21  C01  119.16  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
 HB8  CONST_01  C12  C03  C02  C01     0.00   0.0  0
 HB8  CONST_02  C12  C20  C21  C01     0.00   0.0  0
 HB8  CONST_03  C19  C20  C21  C01   180.00   0.0  0
 HB8  CONST_04  S13  C12  C03  C02   180.00   0.0  0
 HB8  CONST_05  C20  C12  C03  C02     0.00   0.0  0
 HB8  CONST_06  C20  C21  C01  C02     0.00   0.0  0
 HB8  CONST_07  C14  S13  C12  C03   180.00   0.0  0
 HB8  CONST_08  C19  C20  C12  C03   180.00   0.0  0
 HB8  CONST_09  C21  C20  C12  C03     0.00   0.0  0
 HB8  CONST_10  C21  C01  C02  C03     0.00   0.0  0
 HB8  CONST_11  C19  C14  S13  C12     0.00   0.0  0
 HB8  CONST_12  C14  C19  C20  C12     0.00   0.0  0
 HB8  CONST_13  C20  C19  C14  S13     0.00   0.0  0
 HB8  CONST_14  C19  C20  C12  S13     0.00   0.0  0
 HB8  CONST_15  C21  C20  C12  S13   180.00   0.0  0
 HB8  CONST_16  C20  C12  S13  C14     0.00   0.0  0
 HB8  CONST_17  C21  C20  C19  C14   180.00   0.0  0
 HB8  CONST_18  N04  C03  C02  C01   180.00   0.0  0
 HB8  CONST_19  S13  C12  C03  N04     0.00   0.0  0
 HB8  CONST_20  C20  C12  C03  N04   180.00   0.0  0
 HB8  CONST_21  B15  C14  S13  C12   180.00   0.0  0
 HB8  CONST_22  C20  C19  C14  B15   180.00   0.0  0
 HB8  CONST_23  H17  C21  C01  C02   180.00   0.0  0
 HB8  CONST_24  H1   C01  C02  C03   180.00   0.0  0
 HB8  CONST_25  H2   C02  C03  C12   180.00   0.0  0
 HB8  CONST_26  H16  C19  C20  C12   180.00   0.0  0
 HB8  CONST_30  O07  C05  N04  C03   180.00   0.0  0
 HB8  CONST_31  O06  C05  N04  C03     0.00   0.0  0
 HB8  Var_01    O17  B15  C14  S13   145.59  30.0  3
 HB8  Var_02    C09  C08  O07  C05   -66.05  30.0  3
 HB8  Var_03    H4   C09  C08  O07  -172.35  30.0  3
 HB8  Var_04    H10  C11  C08  O07   -60.96  30.0  3
 HB8  Var_05    H7   C10  C08  O07    53.15  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
 HB8  plan-1  C01  0.020
 HB8  plan-1  C02  0.020
 HB8  plan-1  C03  0.020
 HB8  plan-1  N04  0.020
 HB8  plan-1  C12  0.020
 HB8  plan-1  S13  0.020
 HB8  plan-1  C14  0.020
 HB8  plan-1  B15  0.020
 HB8  plan-1  C19  0.020
 HB8  plan-1  C20  0.020
 HB8  plan-1  C21  0.020
 HB8  plan-1  H1   0.020
 HB8  plan-1  H2   0.020
 HB8  plan-1  H16  0.020
 HB8  plan-1  H17  0.020
 HB8  plan-2  C03  0.020
 HB8  plan-2  N04  0.020
 HB8  plan-2  C05  0.020
 HB8  plan-2  H3   0.020
 HB8  plan-3  N04  0.020
 HB8  plan-3  C05  0.020
 HB8  plan-3  O06  0.020
 HB8  plan-3  O07  0.020

