# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:10:53 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-benzyl-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(n1cnc2ccccc12)c3ccccc3
#
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
 UTS  UTS  1-benzyl-1H-benzimidazole  ligand  28  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UTS
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
 UTS  C1   C  CR16  0  -0.264  51.5287  31.9469  27.6938
 UTS  C2   C  CR16  0  -0.241  51.5657  33.2241  27.1452
 UTS  C3   C  CR16  0  -0.241  50.7849  31.7126  28.8410
 UTS  C4   C  CR16  0  -0.273  53.2196  36.9277  32.5833
 UTS  C5   C  CR16  0  -0.276  52.6562  35.6424  32.6093
 UTS  C6   C  CR16  0  -0.283  50.8631  34.2594  27.7425
 UTS  C7   C  CR16  0  -0.307  50.0843  32.7534  29.4394
 UTS  C8   C  CR16  0  -0.323  52.7714  37.8937  31.7009
 UTS  C9   C  CR16  0  -0.296  51.6290  35.2839  31.7540
 UTS  C10  C  CR15  0   0.105  50.2120  37.5047  29.3574
 UTS  C11  C  CR6   0   0.117  50.1168  34.0319  28.8963
 UTS  C12  C  CR56  0   0.121  51.7365  37.5529  30.8299
 UTS  C13  C  CR56  0   0.346  51.1845  36.2616  30.8700
 UTS  C14  C  CH2   0  -0.403  49.3507  35.1555  29.5469
 UTS  N15  N  N     0  -0.471  51.1022  38.3054  29.8685
 UTS  N16  N  NR5   0  -0.500  50.2029  36.2655  29.9119
 UTS  H1   H  HCR6  0   0.259  52.0806  31.1406  27.2285
 UTS  H2   H  HCR6  0   0.259  52.1420  33.4119  26.2486
 UTS  H3   H  HCR6  0   0.258  50.7516  30.7220  29.2755
 UTS  H5   H  HCR6  0   0.256  53.0354  34.9144  33.3144
 UTS  H6   H  HCR6  0   0.254  50.9000  35.2508  27.3054
 UTS  H7   H  HCR6  0   0.258  49.5114  32.5684  30.3408
 UTS  H8   H  HCR6  0   0.255  53.2064  38.8847  31.6846
 UTS  H9   H  HCR6  0   0.267  51.2039  34.2894  31.7782
 UTS  H10  H  HCR5  0   0.292  49.5214  37.7632  28.5664
 UTS  H11  H  HCH2  0   0.293  48.5857  35.5431  28.8729
 UTS  H12  H  HCH2  0   0.285  48.8343  34.7951  30.4383
 UTS  H4   H  HCR6  0   0.253  54.0220  37.1627  33.2703

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
 UTS  C2   C1   aromatic  1.391  0.020  1.391
 UTS  C2   C6   aromatic  1.386  0.020  1.386
 UTS  C1   C3   aromatic  1.387  0.020  1.387
 UTS  C6   C11  aromatic  1.393  0.020  1.393
 UTS  C3   C7   aromatic  1.390  0.020  1.390
 UTS  C11  C7   aromatic  1.390  0.020  1.390
 UTS  C11  C14  single    1.508  0.020  1.508
 UTS  C10  N15  aromatic  1.302  0.020  1.302
 UTS  C10  N16  aromatic  1.358  0.020  1.358
 UTS  N15  C12  aromatic  1.376  0.020  1.376
 UTS  C14  N16  single    1.446  0.020  1.446
 UTS  N16  C13  aromatic  1.372  0.020  1.372
 UTS  C12  C13  aromatic  1.405  0.020  1.405
 UTS  C12  C8   aromatic  1.395  0.020  1.395
 UTS  C13  C9   aromatic  1.391  0.020  1.391
 UTS  C8   C4   aromatic  1.383  0.020  1.383
 UTS  C9   C5   aromatic  1.384  0.020  1.384
 UTS  C4   C5   aromatic  1.404  0.020  1.404
 UTS  C1   H1   single    0.930  0.020  1.080
 UTS  C2   H2   single    0.930  0.020  1.080
 UTS  C3   H3   single    0.930  0.020  1.080
 UTS  C4   H4   single    0.930  0.020  1.080
 UTS  C5   H5   single    0.930  0.020  1.080
 UTS  C6   H6   single    0.930  0.020  1.080
 UTS  C7   H7   single    0.930  0.020  1.080
 UTS  C8   H8   single    0.930  0.020  1.080
 UTS  C9   H9   single    0.930  0.020  1.080
 UTS  C10  H10  single    0.930  0.020  1.080
 UTS  C14  H11  single    0.970  0.020  1.090
 UTS  C14  H12  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
 UTS  H1   C1   C3   120.21  3.000
 UTS  H1   C1   C2   120.08  3.000
 UTS  C3   C1   C2   119.71  3.000
 UTS  H2   C2   C6   119.81  3.000
 UTS  H2   C2   C1   120.03  3.000
 UTS  C6   C2   C1   120.16  3.000
 UTS  H3   C3   C7   119.80  3.000
 UTS  H3   C3   C1   120.21  3.000
 UTS  C7   C3   C1   119.99  3.000
 UTS  H4   C4   C8   119.58  3.000
 UTS  H4   C4   C5   119.00  3.000
 UTS  C8   C4   C5   121.42  3.000
 UTS  H5   C5   C9   119.25  3.000
 UTS  H5   C5   C4   119.17  3.000
 UTS  C9   C5   C4   121.58  3.000
 UTS  H6   C6   C11  120.11  3.000
 UTS  H6   C6   C2   119.47  3.000
 UTS  C11  C6   C2   120.43  3.000
 UTS  H7   C7   C11  119.63  3.000
 UTS  H7   C7   C3   119.78  3.000
 UTS  C11  C7   C3   120.59  3.000
 UTS  H8   C8   C12  120.82  3.000
 UTS  H8   C8   C4   121.26  3.000
 UTS  C12  C8   C4   117.92  3.000
 UTS  H9   C9   C13  122.33  3.000
 UTS  H9   C9   C5   121.06  3.000
 UTS  C13  C9   C5   116.61  3.000
 UTS  H10  C10  N16  120.85  3.000
 UTS  H10  C10  N15  125.22  3.000
 UTS  N16  C10  N15  113.93  3.000
 UTS  C14  C11  C7   120.35  3.000
 UTS  C14  C11  C6   120.53  3.000
 UTS  C7   C11  C6   119.12  3.000
 UTS  N15  C12  C13  109.97  3.000
 UTS  C13  C12  C8   119.88  3.000
 UTS  N15  C12  C8   130.15  3.000
 UTS  N16  C13  C12  104.98  3.000
 UTS  C12  C13  C9   122.59  3.000
 UTS  N16  C13  C9   132.42  3.000
 UTS  H12  C14  H11  106.87  3.000
 UTS  H12  C14  N16  109.04  3.000
 UTS  H11  C14  N16  107.25  3.000
 UTS  H12  C14  C11  110.29  3.000
 UTS  H11  C14  C11  110.77  3.000
 UTS  N16  C14  C11  112.43  3.000
 UTS  C12  N15  C10  104.66  3.000
 UTS  C14  N16  C13  126.56  3.000
 UTS  C13  N16  C10  106.45  3.000
 UTS  C14  N16  C10  126.97  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
 UTS  CONST_01  C11  C6   C2   C1     0.00   0.0  0
 UTS  CONST_02  C11  C7   C3   C1     0.00   0.0  0
 UTS  CONST_03  C7   C3   C1   C2     0.00   0.0  0
 UTS  CONST_04  C7   C11  C6   C2     0.00   0.0  0
 UTS  CONST_05  C6   C2   C1   C3     0.00   0.0  0
 UTS  CONST_06  C6   C11  C7   C3     0.00   0.0  0
 UTS  CONST_07  N15  C12  C8   C4   180.00   0.0  0
 UTS  CONST_08  C13  C12  C8   C4     0.00   0.0  0
 UTS  CONST_09  C13  C9   C5   C4     0.00   0.0  0
 UTS  CONST_10  N16  C13  C9   C5   180.00   0.0  0
 UTS  CONST_11  C12  C13  C9   C5     0.00   0.0  0
 UTS  CONST_12  C12  C8   C4   C5     0.00   0.0  0
 UTS  CONST_13  C10  N15  C12  C8   180.00   0.0  0
 UTS  CONST_14  N16  C13  C12  C8   180.00   0.0  0
 UTS  CONST_15  C9   C13  C12  C8     0.00   0.0  0
 UTS  CONST_16  C9   C5   C4   C8     0.00   0.0  0
 UTS  CONST_17  C10  N16  C13  C9   180.00   0.0  0
 UTS  CONST_18  N15  C12  C13  C9   180.00   0.0  0
 UTS  CONST_19  C13  C12  N15  C10    0.00   0.0  0
 UTS  CONST_20  C12  C13  N16  C10    0.00   0.0  0
 UTS  CONST_21  N16  C10  N15  C12    0.00   0.0  0
 UTS  CONST_22  N15  C10  N16  C13    0.00   0.0  0
 UTS  CONST_23  N16  C13  C12  N15    0.00   0.0  0
 UTS  CONST_24  C14  C11  C6   C2   180.00   0.0  0
 UTS  CONST_25  C14  C11  C7   C3   180.00   0.0  0
 UTS  CONST_26  C14  N16  C13  C9     0.00   0.0  0
 UTS  CONST_27  C14  N16  C13  C12  180.00   0.0  0
 UTS  CONST_28  N15  C10  N16  C14  180.00   0.0  0
 UTS  CONST_29  H6   C6   C2   C1   180.00   0.0  0
 UTS  CONST_30  H7   C7   C3   C1   180.00   0.0  0
 UTS  CONST_31  H3   C3   C1   C2   180.00   0.0  0
 UTS  CONST_32  H2   C2   C1   C3   180.00   0.0  0
 UTS  CONST_33  H9   C9   C5   C4   180.00   0.0  0
 UTS  CONST_34  H8   C8   C4   C5   180.00   0.0  0
 UTS  CONST_35  H1   C1   C2   C6   180.00   0.0  0
 UTS  CONST_36  H5   C5   C4   C8   180.00   0.0  0
 UTS  CONST_37  H4   C4   C5   C9   180.00   0.0  0
 UTS  CONST_38  H10  C10  N15  C12  180.00   0.0  0
 UTS  Var_01    N16  C14  C11  C6   -57.66  30.0  2
 UTS  Var_02    C11  C14  N16  C10  111.54  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
 UTS  plan-1  C1   0.020
 UTS  plan-1  C2   0.020
 UTS  plan-1  C3   0.020
 UTS  plan-1  C6   0.020
 UTS  plan-1  C7   0.020
 UTS  plan-1  C11  0.020
 UTS  plan-1  C14  0.020
 UTS  plan-1  H1   0.020
 UTS  plan-1  H2   0.020
 UTS  plan-1  H3   0.020
 UTS  plan-1  H6   0.020
 UTS  plan-1  H7   0.020
 UTS  plan-2  C4   0.020
 UTS  plan-2  C5   0.020
 UTS  plan-2  C8   0.020
 UTS  plan-2  C9   0.020
 UTS  plan-2  C10  0.020
 UTS  plan-2  C12  0.020
 UTS  plan-2  C13  0.020
 UTS  plan-2  C14  0.020
 UTS  plan-2  N15  0.020
 UTS  plan-2  N16  0.020
 UTS  plan-2  H5   0.020
 UTS  plan-2  H8   0.020
 UTS  plan-2  H9   0.020
 UTS  plan-2  H10  0.020
 UTS  plan-2  H4   0.020

