# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:18:25 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C(Cl)c2ccsc2B1O
#
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
 45J  45J  4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol  ligand  18  12  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_45J
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
 45J  C4  C   CR15  0  -0.456   1.3790  -2.5600  -0.0104
 45J  C5  C   CR56  0  -0.374   1.0652  -0.1114  -0.0024
 45J  N1  N   N     0  -0.197  -1.4068   1.2187   0.0117
 45J  C1  C   CR6   0   0.033  -1.3310  -0.0567   0.0081
 45J  C2  C   CR56  0   0.139  -0.1224  -0.8193   0.0012
 45J  S   S   S2    0   0.222   2.4003  -1.1790  -0.0117
 45J  C3  C   CR15  0  -0.192   0.0611  -2.2328  -0.0034
 45J  B   B   B     0   0.552   1.0416   1.4083   0.0005
 45J  O   O   OH1   0  -0.623   2.1720   2.1630  -0.0050
 45J  N   N   NR6   0  -0.298  -0.2860   1.9510   0.0092
 45J  H1  H   HCR5  0   0.308   1.8063  -3.5514  -0.0158
 45J  H2  H   HCR5  0   0.275  -0.7369  -2.9599  -0.0016
 45J  H3  H   HOH1  0   0.488   2.0467   3.1162  -0.0040
 45J  C6  C   CH3   0  -0.547  -0.5238   3.3869   0.0121
 45J  H4  H   HCH3  0   0.269  -1.5936   3.5703   0.0384
 45J  H5  H   HCH3  0   0.253  -0.0756   3.8584   0.8877
 45J  H6  H   HCH3  0   0.254  -0.1183   3.8561  -0.8854
 45J  CL  CL  CL    0  -0.108  -2.8394  -0.9146   0.0119

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
 45J  N   N1  single    1.339  0.020  1.339
 45J  N   B   single    1.434  0.020  1.434
 45J  O   B   single    1.359  0.020  1.359
 45J  N1  C1  double    1.278  0.020  1.278
 45J  B   C5  single    1.520  0.020  1.520
 45J  C1  CL  single    1.735  0.020  1.735
 45J  C1  C2  single    1.429  0.020  1.429
 45J  C5  C2  aromatic  1.383  0.020  1.383
 45J  C5  S   aromatic  1.710  0.020  1.710
 45J  C2  C3  aromatic  1.425  0.020  1.425
 45J  S   C4  aromatic  1.718  0.020  1.718
 45J  C3  C4  aromatic  1.358  0.020  1.358
 45J  C4  H1  single    0.930  0.020  1.080
 45J  C3  H2  single    0.930  0.020  1.080
 45J  O   H3  single    0.850  0.020  0.980
 45J  N   C6  single    1.455  0.020  1.455
 45J  C6  H4  single    0.970  0.020  1.090
 45J  C6  H5  single    0.970  0.020  1.090
 45J  C6  H6  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
 45J  H1  C4  C3  127.26  3.000
 45J  H1  C4  S   120.20  3.000
 45J  C3  C4  S   112.54  3.000
 45J  B   C5  S   129.53  3.000
 45J  S   C5  C2  110.56  3.000
 45J  B   C5  C2  119.91  3.000
 45J  N   N1  C1  119.76  3.000
 45J  C2  C1  CL  118.12  3.000
 45J  C2  C1  N1  125.65  3.000
 45J  CL  C1  N1  116.23  3.000
 45J  C3  C2  C1  129.65  3.000
 45J  C3  C2  C5  113.40  3.000
 45J  C1  C2  C5  116.95  3.000
 45J  C5  S   C4   92.16  3.000
 45J  H2  C3  C2  124.94  3.000
 45J  H2  C3  C4  123.72  3.000
 45J  C2  C3  C4  111.34  3.000
 45J  N   B   O   124.04  3.000
 45J  O   B   C5  122.84  3.000
 45J  N   B   C5  113.12  3.000
 45J  H3  O   B   116.24  3.000
 45J  C6  N   B   121.64  3.000
 45J  C6  N   N1  113.76  3.000
 45J  B   N   N1  124.61  3.000
 45J  H6  C6  H5  108.77  3.000
 45J  H6  C6  H4  108.27  3.000
 45J  H5  C6  H4  108.20  3.000
 45J  H6  C6  N   111.22  3.000
 45J  H5  C6  N   111.15  3.000
 45J  H4  C6  N   109.13  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
 45J  CONST_01  C2  C5  S   C4    0.00   0.0  0
 45J  CONST_02  C5  C2  C3  C4    0.00   0.0  0
 45J  CONST_03  C3  C4  S   C5    0.00   0.0  0
 45J  CONST_04  S   C4  C3  C2    0.00   0.0  0
 45J  CONST_05  C3  C2  C5  S     0.00   0.0  0
 45J  CONST_06  H2  C3  C2  C5  180.00   0.0  0
 45J  CONST_07  H1  C4  S   C5  180.00   0.0  0
 45J  Var_01    H4  C6  N   N1    1.27  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
 45J  plan-1  C4  0.020
 45J  plan-1  C5  0.020
 45J  plan-1  N1  0.020
 45J  plan-1  C1  0.020
 45J  plan-1  C2  0.020
 45J  plan-1  S   0.020
 45J  plan-1  C3  0.020
 45J  plan-1  B   0.020
 45J  plan-1  O   0.020
 45J  plan-1  N   0.020
 45J  plan-1  H1  0.020
 45J  plan-1  H2  0.020
 45J  plan-1  C6  0.020
 45J  plan-1  CL  0.020

