# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:09:55 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: [3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc2ccc(Cc3cccc(CO)c3)cc12
#
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
 B0N  B0N  '[3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol'  ligand  34  19  .  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_B0N
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
 B0N  C4   C  CR6   0   0.142  -0.6942   0.8399   0.8287
 B0N  C14  C  CR56  0   0.410  -2.5435  -0.5079   0.2324
 B0N  C5   C  CH2   0  -0.620   0.5726   1.0968   1.6047
 B0N  C6   C  CR6   0   0.166   1.7919   1.0009   0.7210
 B0N  C7   C  CR16  0  -0.333   2.4702   2.1423   0.3069
 B0N  C8   C  CR16  0  -0.228   3.5714   2.0420  -0.5341
 B0N  C9   C  CR16  0  -0.309   4.0089   0.7976  -0.9611
 B0N  C10  C  CR6   0   0.111   3.3481  -0.3586  -0.5528
 B0N  C12  C  CR16  0  -0.333   2.2483  -0.2417   0.2890
 B0N  C13  C  CR16  0  -0.372  -1.3890  -0.3380   1.0020
 B0N  N1   N  N     0  -0.069  -4.4005  -1.1601  -0.7462
 B0N  N2   N  N     0  -0.328  -4.1380  -0.0143  -1.2502
 B0N  C3   C  CR16  0  -0.297  -1.1442   1.8142  -0.0989
 B0N  N    N  NR5   0  -0.380  -3.4700  -1.4887   0.1438
 B0N  C    C  CH3   0  -0.530  -3.5149  -2.7476   0.8469
 B0N  O    O  OH1   0  -0.668   4.7411  -2.1702   0.0391
 B0N  C1   C  CR56  0   0.115  -2.9902   0.4491  -0.6784
 B0N  C2   C  CR16  0  -0.277  -2.2772   1.6415  -0.8555
 B0N  H1   H  HCH2  0   0.274   0.5291   2.0910   2.0557
 B0N  H2   H  HCH2  0   0.274   0.6484   0.3800   2.4245
 B0N  H3   H  HCH2  0   0.210   3.0056  -2.3979  -1.0865
 B0N  H4   H  HCH2  0   0.207   4.3492  -1.6400  -1.9361
 B0N  H5   H  HCR6  0   0.251   2.1395   3.1170   0.6458
 B0N  H6   H  HCR6  0   0.255   4.0888   2.9376  -0.8540
 B0N  H7   H  HCR6  0   0.250   4.8672   0.7229  -1.6184
 B0N  H8   H  HCR6  0   0.242   1.7186  -1.1381   0.5961
 B0N  H9   H  HCR6  0   0.276  -1.0475  -1.0925   1.6994
 B0N  H10  H  HCR6  0   0.255  -0.5707   2.7268  -0.2090
 B0N  H11  H  HCH3  0   0.266  -3.3522  -2.5834   1.9099
 B0N  H12  H  HCH3  0   0.278  -4.4977  -3.1865   0.7064
 B0N  H13  H  HCH3  0   0.267  -2.7535  -3.4277   0.4687
 B0N  H14  H  HOH1  0   0.455   4.9859  -3.0753  -0.1771
 B0N  H15  H  HCR6  0   0.270  -2.6098   2.3983  -1.5533
 B0N  C11  C  CH2   0  -0.231   3.8520  -1.7129  -0.9607

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
 B0N  O    C11  single    1.414  0.020  1.414
 B0N  C11  C10  single    1.501  0.020  1.501
 B0N  C10  C9   aromatic  1.393  0.020  1.393
 B0N  C10  C12  aromatic  1.390  0.020  1.390
 B0N  C9   C8   aromatic  1.387  0.020  1.387
 B0N  C12  C6   aromatic  1.392  0.020  1.392
 B0N  C8   C7   aromatic  1.389  0.020  1.389
 B0N  C7   C6   aromatic  1.391  0.020  1.391
 B0N  C6   C5   single    1.509  0.020  1.509
 B0N  C5   C4   single    1.508  0.020  1.508
 B0N  C3   C2   aromatic  1.373  0.020  1.373
 B0N  C3   C4   aromatic  1.419  0.020  1.419
 B0N  C2   C1   aromatic  1.401  0.020  1.401
 B0N  C4   C13  aromatic  1.379  0.020  1.379
 B0N  C1   C14  aromatic  1.395  0.020  1.395
 B0N  C1   N2   aromatic  1.363  0.020  1.363
 B0N  C13  C14  aromatic  1.398  0.020  1.398
 B0N  C14  N    aromatic  1.352  0.020  1.352
 B0N  N2   N1   aromatic  1.279  0.020  1.279
 B0N  N    N1   aromatic  1.329  0.020  1.329
 B0N  N    C    single    1.443  0.020  1.443
 B0N  C5   H1   single    0.970  0.020  1.090
 B0N  C5   H2   single    0.970  0.020  1.090
 B0N  C11  H3   single    0.970  0.020  1.090
 B0N  C11  H4   single    0.970  0.020  1.090
 B0N  C7   H5   single    0.930  0.020  1.080
 B0N  C8   H6   single    0.930  0.020  1.080
 B0N  C9   H7   single    0.930  0.020  1.080
 B0N  C12  H8   single    0.930  0.020  1.080
 B0N  C13  H9   single    0.930  0.020  1.080
 B0N  C3   H10  single    0.930  0.020  1.080
 B0N  C    H11  single    0.970  0.020  1.090
 B0N  C    H12  single    0.970  0.020  1.090
 B0N  C    H13  single    0.970  0.020  1.090
 B0N  O    H14  single    0.850  0.020  0.980
 B0N  C2   H15  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
 B0N  C3   C4   C13  120.61  3.000
 B0N  C13  C4   C5   120.29  3.000
 B0N  C3   C4   C5   119.09  3.000
 B0N  C1   C14  N    103.62  3.000
 B0N  N    C14  C13  133.65  3.000
 B0N  C1   C14  C13  122.73  3.000
 B0N  H2   C5   H1   106.87  3.000
 B0N  H2   C5   C6   110.00  3.000
 B0N  H1   C5   C6   109.38  3.000
 B0N  H2   C5   C4   109.45  3.000
 B0N  H1   C5   C4   109.51  3.000
 B0N  C6   C5   C4   111.51  3.000
 B0N  C12  C6   C7   118.69  3.000
 B0N  C7   C6   C5   121.08  3.000
 B0N  C12  C6   C5   120.21  3.000
 B0N  H5   C7   C8   119.75  3.000
 B0N  H5   C7   C6   119.75  3.000
 B0N  C8   C7   C6   120.50  3.000
 B0N  H6   C8   C9   120.04  3.000
 B0N  H6   C8   C7   119.87  3.000
 B0N  C9   C8   C7   120.09  3.000
 B0N  H7   C9   C10  119.76  3.000
 B0N  H7   C9   C8   119.90  3.000
 B0N  C10  C9   C8   120.33  3.000
 B0N  C12  C10  C9   118.89  3.000
 B0N  C12  C10  C11  120.39  3.000
 B0N  C9   C10  C11  120.65  3.000
 B0N  H8   C12  C10  119.21  3.000
 B0N  H8   C12  C6   119.29  3.000
 B0N  C10  C12  C6   121.48  3.000
 B0N  H9   C13  C14  122.03  3.000
 B0N  H9   C13  C4   121.16  3.000
 B0N  C14  C13  C4   116.80  3.000
 B0N  N    N1   N2   109.98  3.000
 B0N  C1   N2   N1   108.19  3.000
 B0N  H10  C3   C2   119.12  3.000
 B0N  H10  C3   C4   118.49  3.000
 B0N  C2   C3   C4   122.39  3.000
 B0N  C    N    N1   121.36  3.000
 B0N  C    N    C14  128.49  3.000
 B0N  N1   N    C14  110.14  3.000
 B0N  H13  C    H12  109.61  3.000
 B0N  H13  C    H11  109.21  3.000
 B0N  H12  C    H11  108.84  3.000
 B0N  H13  C    N    110.74  3.000
 B0N  H12  C    N    108.54  3.000
 B0N  H11  C    N    109.87  3.000
 B0N  H14  O    C11  107.78  3.000
 B0N  C2   C1   N2   131.68  3.000
 B0N  N2   C1   C14  108.07  3.000
 B0N  C2   C1   C14  120.25  3.000
 B0N  H15  C2   C1   121.37  3.000
 B0N  H15  C2   C3   121.41  3.000
 B0N  C1   C2   C3   117.22  3.000
 B0N  H4   C11  H3   106.82  3.000
 B0N  H4   C11  O    111.41  3.000
 B0N  H3   C11  O    111.38  3.000
 B0N  H4   C11  C10  109.49  3.000
 B0N  H3   C11  C10  109.62  3.000
 B0N  O    C11  C10  108.10  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
 B0N  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 B0N  CONST_02  C1   C14  C13  C4     0.00   0.0  0
 B0N  CONST_03  N    C14  C13  C4   180.00   0.0  0
 B0N  CONST_04  C3   C2   C1   C14    0.00   0.0  0
 B0N  CONST_05  N1   N2   C1   C14    0.00   0.0  0
 B0N  CONST_06  C3   C4   C13  C14    0.00   0.0  0
 B0N  CONST_07  N2   N1   N    C14    0.00   0.0  0
 B0N  CONST_08  C9   C10  C12  C6     0.00   0.0  0
 B0N  CONST_09  C9   C8   C7   C6     0.00   0.0  0
 B0N  CONST_10  C10  C9   C8   C7     0.00   0.0  0
 B0N  CONST_11  C10  C12  C6   C7     0.00   0.0  0
 B0N  CONST_12  C12  C10  C9   C8     0.00   0.0  0
 B0N  CONST_13  C12  C6   C7   C8     0.00   0.0  0
 B0N  CONST_14  C2   C3   C4   C13    0.00   0.0  0
 B0N  CONST_15  C2   C1   C14  C13    0.00   0.0  0
 B0N  CONST_16  N2   C1   C14  C13  180.00   0.0  0
 B0N  CONST_17  N1   N    C14  C13  180.00   0.0  0
 B0N  CONST_18  C2   C1   N2   N1   180.00   0.0  0
 B0N  CONST_19  C1   C14  N    N1     0.00   0.0  0
 B0N  CONST_20  C3   C2   C1   N2   180.00   0.0  0
 B0N  CONST_21  N    C14  C1   N2     0.00   0.0  0
 B0N  CONST_22  C2   C1   C14  N    180.00   0.0  0
 B0N  CONST_23  C1   N2   N1   N      0.00   0.0  0
 B0N  CONST_24  C5   C4   C13  C14  180.00   0.0  0
 B0N  CONST_25  C10  C12  C6   C5   180.00   0.0  0
 B0N  CONST_26  C8   C7   C6   C5   180.00   0.0  0
 B0N  CONST_27  C2   C3   C4   C5   180.00   0.0  0
 B0N  CONST_28  C11  C10  C12  C6   180.00   0.0  0
 B0N  CONST_29  C8   C9   C10  C11  180.00   0.0  0
 B0N  CONST_30  C    N    C14  C13    0.00   0.0  0
 B0N  CONST_31  C    N    N1   N2   180.00   0.0  0
 B0N  CONST_32  C1   C14  N    C    180.00   0.0  0
 B0N  CONST_33  H15  C2   C3   C4   180.00   0.0  0
 B0N  CONST_34  H6   C8   C7   C6   180.00   0.0  0
 B0N  CONST_35  H7   C9   C8   C7   180.00   0.0  0
 B0N  CONST_36  H8   C12  C6   C7   180.00   0.0  0
 B0N  CONST_37  H5   C7   C8   C9   180.00   0.0  0
 B0N  CONST_38  H10  C3   C4   C13  180.00   0.0  0
 B0N  CONST_39  H9   C13  C4   C3   180.00   0.0  0
 B0N  Var_01    C12  C6   C5   C4   -74.05  30.0  2
 B0N  Var_02    C3   C4   C5   C6   -71.26  30.0  2
 B0N  Var_03    O    C11  C10  C9    91.33  30.0  1
 B0N  Var_04    H11  C    N    C14   48.52  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
 B0N  plan-1  C5   0.020
 B0N  plan-1  C6   0.020
 B0N  plan-1  C7   0.020
 B0N  plan-1  C8   0.020
 B0N  plan-1  C9   0.020
 B0N  plan-1  C10  0.020
 B0N  plan-1  C12  0.020
 B0N  plan-1  H5   0.020
 B0N  plan-1  H6   0.020
 B0N  plan-1  H7   0.020
 B0N  plan-1  H8   0.020
 B0N  plan-1  C11  0.020
 B0N  plan-2  C4   0.020
 B0N  plan-2  C14  0.020
 B0N  plan-2  C5   0.020
 B0N  plan-2  C13  0.020
 B0N  plan-2  N1   0.020
 B0N  plan-2  N2   0.020
 B0N  plan-2  C3   0.020
 B0N  plan-2  N    0.020
 B0N  plan-2  C    0.020
 B0N  plan-2  C1   0.020
 B0N  plan-2  C2   0.020
 B0N  plan-2  H9   0.020
 B0N  plan-2  H10  0.020
 B0N  plan-2  H15  0.020

