# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 04:14:35 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 3,3'-dimethyl-1,1'-biphenyl
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)c2cccc(C)c2
#
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
 B0I  B0I  3,3'-dimethyl-1,1'-biphenyl  ligand  28  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B0I
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
 B0I  CB1   C  CH3   0  -0.726   4.0959   1.3771  -0.6243
 B0I  CG1   C  CR6   0   0.119   3.0651   0.3700  -0.2030
 B0I  CD1   C  CR16  0  -0.361   1.7141   0.7097  -0.1925
 B0I  CD2   C  CR16  0  -0.318   3.4284  -0.9161   0.1857
 B0I  CE1   C  CR6   0   0.106   0.7300  -0.1982   0.1949
 B0I  CE2   C  CR16  0  -0.226   2.4610  -1.8349   0.5731
 B0I  CZ1   C  CR16  0  -0.331   1.1213  -1.4831   0.5787
 B0I  CG2   C  CR6   0   0.118  -3.0326  -0.3755  -0.1911
 B0I  CD3   C  CR16  0  -0.361  -1.6815  -0.7146  -0.1884
 B0I  CD4   C  CR16  0  -0.318  -3.3943   0.9091   0.2044
 B0I  CE3   C  CR6   0   0.106  -0.6957   0.1916   0.1988
 B0I  CE4   C  CR16  0  -0.226  -2.4254   1.8264   0.5911
 B0I  CZ2   C  CR16  0  -0.331  -1.0856   1.4747   0.5897
 B0I  HB11  H  HCH3  0   0.248   4.1698   2.1911   0.0990
 B0I  HB12  H  HCH3  0   0.244   5.0827   0.9252  -0.7142
 B0I  H1    H  HCH3  0   0.246   3.8436   1.8261  -1.5857
 B0I  HD1   H  HCR6  0   0.245   1.4228   1.7023  -0.5182
 B0I  HD2   H  HCR6  0   0.248   4.4733  -1.2026   0.1867
 B0I  HE2   H  HCR6  0   0.254   2.7560  -2.8300   0.8804
 B0I  HZ1   H  HCR6  0   0.251   0.3791  -2.2038   0.8993
 B0I  HB22  H  HCH3  0   0.248  -4.1601  -2.1777   0.1331
 B0I  H2    H  HCH3  0   0.244  -5.0462  -0.9231  -0.7254
 B0I  HB21  H  HCH3  0   0.245  -3.8013  -1.8561  -1.5540
 B0I  HD3   H  HCR6  0   0.245  -1.3912  -1.7056  -0.5195
 B0I  HD4   H  HCR6  0   0.248  -4.4393   1.1956   0.2104
 B0I  HE4   H  HCR6  0   0.254  -2.7191   2.8208   0.9021
 B0I  HZ2   H  HCR6  0   0.251  -0.3420   2.1941   0.9097
 B0I  CB2   C  CH3   0  -0.725  -4.0656  -1.3821  -0.6081

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
 B0I  CE2  CZ1   aromatic  1.385  0.020  1.385
 B0I  CE2  CD2   aromatic  1.389  0.020  1.389
 B0I  CZ1  CE1   aromatic  1.397  0.020  1.397
 B0I  CZ2  CE4   aromatic  1.385  0.020  1.385
 B0I  CZ2  CE3   aromatic  1.397  0.020  1.397
 B0I  CE4  CD4   aromatic  1.389  0.020  1.389
 B0I  CD2  CG1   aromatic  1.392  0.020  1.392
 B0I  CE1  CE3   single    1.478  0.020  1.478
 B0I  CE1  CD1   aromatic  1.394  0.020  1.394
 B0I  CE3  CD3   aromatic  1.394  0.020  1.394
 B0I  CD4  CG2   aromatic  1.392  0.020  1.392
 B0I  CD3  CG2   aromatic  1.393  0.020  1.393
 B0I  CG2  CB2   single    1.501  0.020  1.501
 B0I  CG1  CD1   aromatic  1.393  0.020  1.393
 B0I  CG1  CB1   single    1.501  0.020  1.501
 B0I  CB1  HB11  single    0.970  0.020  1.090
 B0I  CB1  HB12  single    0.970  0.020  1.090
 B0I  CB1  H1    single    0.970  0.020  1.090
 B0I  CD1  HD1   single    0.930  0.020  1.080
 B0I  CD2  HD2   single    0.930  0.020  1.080
 B0I  CE2  HE2   single    0.930  0.020  1.080
 B0I  CZ1  HZ1   single    0.930  0.020  1.080
 B0I  CB2  HB22  single    0.970  0.020  1.090
 B0I  CB2  H2    single    0.970  0.020  1.090
 B0I  CB2  HB21  single    0.970  0.020  1.090
 B0I  CD3  HD3   single    0.930  0.020  1.080
 B0I  CD4  HD4   single    0.930  0.020  1.080
 B0I  CE4  HE4   single    0.930  0.020  1.080
 B0I  CZ2  HZ2   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
 B0I  H1    CB1  HB12  107.92  3.000
 B0I  H1    CB1  HB11  107.03  3.000
 B0I  HB12  CB1  HB11  107.63  3.000
 B0I  H1    CB1  CG1   111.38  3.000
 B0I  HB12  CB1  CG1   111.53  3.000
 B0I  HB11  CB1  CG1   111.14  3.000
 B0I  CD2   CG1  CD1   118.45  3.000
 B0I  CD1   CG1  CB1   120.29  3.000
 B0I  CD2   CG1  CB1   121.26  3.000
 B0I  HD1   CD1  CE1   119.34  3.000
 B0I  HD1   CD1  CG1   118.77  3.000
 B0I  CE1   CD1  CG1   121.87  3.000
 B0I  HD2   CD2  CE2   119.76  3.000
 B0I  HD2   CD2  CG1   119.76  3.000
 B0I  CE2   CD2  CG1   120.48  3.000
 B0I  CE3   CE1  CZ1   120.80  3.000
 B0I  CE3   CE1  CD1   120.66  3.000
 B0I  CZ1   CE1  CD1   118.53  3.000
 B0I  HE2   CE2  CZ1   119.73  3.000
 B0I  HE2   CE2  CD2   119.83  3.000
 B0I  CZ1   CE2  CD2   120.44  3.000
 B0I  HZ1   CZ1  CE2   119.67  3.000
 B0I  HZ1   CZ1  CE1   120.10  3.000
 B0I  CE2   CZ1  CE1   120.23  3.000
 B0I  CD4   CG2  CD3   118.44  3.000
 B0I  CD3   CG2  CB2   120.31  3.000
 B0I  CD4   CG2  CB2   121.25  3.000
 B0I  HD3   CD3  CE3   119.32  3.000
 B0I  HD3   CD3  CG2   118.79  3.000
 B0I  CE3   CD3  CG2   121.88  3.000
 B0I  HD4   CD4  CE4   119.77  3.000
 B0I  HD4   CD4  CG2   119.75  3.000
 B0I  CE4   CD4  CG2   120.48  3.000
 B0I  CZ2   CE3  CD3   118.52  3.000
 B0I  CD3   CE3  CE1   120.66  3.000
 B0I  CZ2   CE3  CE1   120.82  3.000
 B0I  HE4   CE4  CZ2   119.74  3.000
 B0I  HE4   CE4  CD4   119.82  3.000
 B0I  CZ2   CE4  CD4   120.44  3.000
 B0I  HZ2   CZ2  CE4   119.67  3.000
 B0I  HZ2   CZ2  CE3   120.08  3.000
 B0I  CE4   CZ2  CE3   120.23  3.000
 B0I  HB21  CB2  H2    107.93  3.000
 B0I  HB21  CB2  HB22  107.05  3.000
 B0I  H2    CB2  HB22  107.60  3.000
 B0I  HB21  CB2  CG2   111.45  3.000
 B0I  H2    CB2  CG2   111.53  3.000
 B0I  HB22  CB2  CG2   111.08  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
 B0I  CONST_01  CZ1   CE2  CD2  CG1    0.00   0.0  0
 B0I  CONST_02  CZ1   CE1  CD1  CG1    0.00   0.0  0
 B0I  CONST_03  CE3   CE1  CD1  CG1  180.00   0.0  0
 B0I  CONST_04  CE2   CZ1  CE1  CD1    0.00   0.0  0
 B0I  CONST_07  CE2   CD2  CG1  CD1    0.00   0.0  0
 B0I  CONST_08  CE1   CZ1  CE2  CD2    0.00   0.0  0
 B0I  CONST_09  CE1   CD1  CG1  CD2    0.00   0.0  0
 B0I  CONST_10  CE4   CZ2  CE3  CE1  180.00   0.0  0
 B0I  CONST_11  CG2   CD3  CE3  CE1  180.00   0.0  0
 B0I  CONST_12  CE3   CE1  CZ1  CE2  180.00   0.0  0
 B0I  CONST_15  CZ2   CE4  CD4  CG2    0.00   0.0  0
 B0I  CONST_16  CZ2   CE3  CD3  CG2    0.00   0.0  0
 B0I  CONST_17  CE4   CZ2  CE3  CD3    0.00   0.0  0
 B0I  CONST_18  CE4   CD4  CG2  CD3    0.00   0.0  0
 B0I  CONST_19  CE3   CZ2  CE4  CD4    0.00   0.0  0
 B0I  CONST_20  CE3   CD3  CG2  CD4    0.00   0.0  0
 B0I  CONST_21  CE2   CD2  CG1  CB1  180.00   0.0  0
 B0I  CONST_22  CE1   CD1  CG1  CB1  180.00   0.0  0
 B0I  CONST_23  CE4   CD4  CG2  CB2  180.00   0.0  0
 B0I  CONST_24  CE3   CD3  CG2  CB2  180.00   0.0  0
 B0I  CONST_25  HE2   CE2  CD2  CG1  180.00   0.0  0
 B0I  CONST_26  HZ1   CZ1  CE1  CD1  180.00   0.0  0
 B0I  CONST_27  HD2   CD2  CG1  CD1  180.00   0.0  0
 B0I  CONST_28  HD1   CD1  CG1  CD2  180.00   0.0  0
 B0I  CONST_29  HZ2   CZ2  CE3  CE1    0.00   0.0  0
 B0I  CONST_30  HD3   CD3  CE3  CE1    0.00   0.0  0
 B0I  CONST_31  HE4   CE4  CD4  CG2  180.00   0.0  0
 B0I  CONST_32  HD4   CD4  CG2  CD3  180.00   0.0  0
 B0I  Var_01    HB11  CB1  CG1  CD1   67.89  30.0  2
 B0I  Var_02    HB22  CB2  CG2  CD3   69.94  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
 B0I  plan-1  CB1  0.020
 B0I  plan-1  CG1  0.020
 B0I  plan-1  CD1  0.020
 B0I  plan-1  CD2  0.020
 B0I  plan-1  CE1  0.020
 B0I  plan-1  CE2  0.020
 B0I  plan-1  CZ1  0.020
 B0I  plan-1  CE3  0.020
 B0I  plan-1  HD1  0.020
 B0I  plan-1  HD2  0.020
 B0I  plan-1  HE2  0.020
 B0I  plan-1  HZ1  0.020
 B0I  plan-2  CE1  0.020
 B0I  plan-2  CG2  0.020
 B0I  plan-2  CD3  0.020
 B0I  plan-2  CD4  0.020
 B0I  plan-2  CE3  0.020
 B0I  plan-2  CE4  0.020
 B0I  plan-2  CZ2  0.020
 B0I  plan-2  HD3  0.020
 B0I  plan-2  HD4  0.020
 B0I  plan-2  HE4  0.020
 B0I  plan-2  HZ2  0.020
 B0I  plan-2  CB2  0.020

