# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 21:06:04 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(c1[nH]ccc1)c2[nH]c3ccccc3n2
#
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
 4AU  4AU  1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone  ligand  25  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4AU
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
 4AU  C1   C  CR16  0  -0.271  -4.4476   0.0616   0.0355
 4AU  C2   C  CR16  0  -0.300  -3.5606  -0.9957   0.0376
 4AU  C3   C  CR56  0   0.325  -2.2059  -0.6696   0.0276
 4AU  C4   C  CR56  0   0.176  -1.7505   0.6619   0.0152
 4AU  C5   C  CR16  0  -0.323  -2.6667   1.7179   0.0132
 4AU  C6   C  CR16  0  -0.267  -4.0083   1.3994   0.0231
 4AU  C8   C  CR5   0   0.405  -0.0198  -0.5776   0.0141
 4AU  N17  N  NR15  0  -0.688  -1.0740  -1.4282   0.0263
 4AU  C10  C  C     0   0.271   1.3673  -1.1023   0.0124
 4AU  C11  C  CR5   0   0.206   2.4694  -0.1715   0.0006
 4AU  C12  C  CR15  0  -0.312   3.8281  -0.4663  -0.0028
 4AU  C13  C  CR15  0  -0.356   4.5192   0.7497  -0.0151
 4AU  C14  C  CR15  0  -0.029   3.5664   1.7575  -0.0192
 4AU  N7   N  NR15  0  -0.635   2.3507   1.1937  -0.0097
 4AU  N9   N  N     0  -0.509  -0.3832   0.6801   0.0074
 4AU  O16  O  O     0  -0.412   1.5320  -2.3133   0.0224
 4AU  H21  H  HNR5  0   0.426   1.4578   1.6722  -0.0105
 4AU  H23  H  HCR5  0   0.263   4.2547  -1.4568   0.0026
 4AU  H24  H  HCR5  0   0.259   5.5876   0.8930  -0.0212
 4AU  H25  H  HCR5  0   0.286   3.6856   2.8285  -0.0287
 4AU  H26  H  HNR5  0   0.426  -1.0149  -2.4354   0.0316
 4AU  H1   H  HCR6  0   0.263  -5.5106  -0.1401   0.0438
 4AU  H2   H  HCR6  0   0.273  -3.9010  -2.0225   0.0481
 4AU  H6   H  HCR6  0   0.260  -4.7456   2.1909   0.0215
 4AU  H5   H  HCR6  0   0.262  -2.3295   2.7462   0.0032

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
 4AU  C1   C2   aromatic  1.380  0.020  1.380
 4AU  C1   C6   aromatic  1.408  0.020  1.408
 4AU  C2   C3   aromatic  1.393  0.020  1.393
 4AU  C3   C4   aromatic  1.407  0.020  1.407
 4AU  C3   N17  aromatic  1.363  0.020  1.363
 4AU  C4   C5   aromatic  1.398  0.020  1.398
 4AU  C4   N9   aromatic  1.367  0.020  1.367
 4AU  C5   C6   aromatic  1.379  0.020  1.379
 4AU  C8   N17  aromatic  1.355  0.020  1.355
 4AU  C8   C10  single    1.483  0.020  1.483
 4AU  C8   N9   aromatic  1.309  0.020  1.309
 4AU  C10  C11  single    1.443  0.020  1.443
 4AU  C10  O16  double    1.222  0.020  1.222
 4AU  C11  C12  aromatic  1.390  0.020  1.390
 4AU  C11  N7   aromatic  1.370  0.020  1.370
 4AU  C12  C13  aromatic  1.399  0.020  1.399
 4AU  C13  C14  aromatic  1.387  0.020  1.387
 4AU  C14  N7   aromatic  1.340  0.020  1.340
 4AU  N7   H21  single    0.860  0.020  1.020
 4AU  N17  H26  single    0.860  0.020  1.020
 4AU  C12  H23  single    0.930  0.020  1.080
 4AU  C13  H24  single    0.930  0.020  1.080
 4AU  C14  H25  single    0.930  0.020  1.080
 4AU  C1   H1   single    0.930  0.020  1.080
 4AU  C2   H2   single    0.930  0.020  1.080
 4AU  C6   H6   single    0.930  0.020  1.080
 4AU  C5   H5   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
 4AU  H1   C1   C6   118.93  3.000
 4AU  H1   C1   C2   119.25  3.000
 4AU  C6   C1   C2   121.83  3.000
 4AU  H2   C2   C3   121.88  3.000
 4AU  H2   C2   C1   121.66  3.000
 4AU  C3   C2   C1   116.46  3.000
 4AU  N17  C3   C4   104.95  3.000
 4AU  N17  C3   C2   132.64  3.000
 4AU  C4   C3   C2   122.42  3.000
 4AU  N9   C4   C5   130.18  3.000
 4AU  N9   C4   C3   109.65  3.000
 4AU  C5   C4   C3   120.17  3.000
 4AU  H5   C5   C6   121.51  3.000
 4AU  H5   C5   C4   120.90  3.000
 4AU  C6   C5   C4   117.59  3.000
 4AU  H6   C6   C5   119.61  3.000
 4AU  H6   C6   C1   118.85  3.000
 4AU  C5   C6   C1   121.54  3.000
 4AU  N9   C8   C10  126.83  3.000
 4AU  N9   C8   N17  112.79  3.000
 4AU  C10  C8   N17  120.38  3.000
 4AU  H26  N17  C8   125.54  3.000
 4AU  H26  N17  C3   127.18  3.000
 4AU  C8   N17  C3   107.27  3.000
 4AU  O16  C10  C11  122.44  3.000
 4AU  O16  C10  C8   118.46  3.000
 4AU  C11  C10  C8   119.10  3.000
 4AU  N7   C11  C12  107.21  3.000
 4AU  N7   C11  C10  125.21  3.000
 4AU  C12  C11  C10  127.57  3.000
 4AU  H23  C12  C13  127.08  3.000
 4AU  H23  C12  C11  125.55  3.000
 4AU  C13  C12  C11  107.37  3.000
 4AU  H24  C13  C14  125.76  3.000
 4AU  H24  C13  C12  127.25  3.000
 4AU  C14  C13  C12  106.99  3.000
 4AU  H25  C14  N7   121.23  3.000
 4AU  H25  C14  C13  130.25  3.000
 4AU  N7   C14  C13  108.52  3.000
 4AU  H21  N7   C14  126.93  3.000
 4AU  H21  N7   C11  123.16  3.000
 4AU  C14  N7   C11  109.91  3.000
 4AU  C8   N9   C4   105.35  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
 4AU  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 4AU  CONST_02  N17  C3   C2   C1    180.00   0.0  0
 4AU  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 4AU  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 4AU  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 4AU  CONST_06  N9   C4   C3   C2    180.00   0.0  0
 4AU  CONST_07  C8   N17  C3   C2    180.00   0.0  0
 4AU  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 4AU  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 4AU  CONST_10  C8   N9   C4   C3      0.00   0.0  0
 4AU  CONST_11  N9   C8   N17  C3      0.00   0.0  0
 4AU  CONST_12  C8   N17  C3   C4      0.00   0.0  0
 4AU  CONST_13  N17  C8   N9   C4      0.00   0.0  0
 4AU  CONST_14  N17  C3   C4   C5    180.00   0.0  0
 4AU  CONST_15  C8   N9   C4   C5    180.00   0.0  0
 4AU  CONST_16  N9   C4   C5   C6    180.00   0.0  0
 4AU  CONST_17  N9   C4   C3   N17     0.00   0.0  0
 4AU  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 4AU  CONST_19  C13  C14  N7   C11     0.00   0.0  0
 4AU  CONST_20  C14  N7   C11  C12     0.00   0.0  0
 4AU  CONST_21  N7   C14  C13  C12     0.00   0.0  0
 4AU  CONST_22  N7   C11  C12  C13     0.00   0.0  0
 4AU  CONST_23  C10  C8   N17  C3    180.00   0.0  0
 4AU  CONST_24  C10  C8   N9   C4    180.00   0.0  0
 4AU  CONST_25  C13  C12  C11  C10   180.00   0.0  0
 4AU  CONST_26  C14  N7   C11  C10   180.00   0.0  0
 4AU  CONST_27  H5   C5   C6   C1    180.00   0.0  0
 4AU  CONST_28  H6   C6   C1   C2    180.00   0.0  0
 4AU  CONST_29  H26  N17  C3   C2      0.00   0.0  0
 4AU  CONST_30  H1   C1   C2   C3    180.00   0.0  0
 4AU  CONST_31  H2   C2   C3   C4    180.00   0.0  0
 4AU  CONST_32  H24  C13  C12  C11   180.00   0.0  0
 4AU  CONST_33  H25  C14  N7   C11   180.00   0.0  0
 4AU  CONST_34  H21  N7   C11  C12   180.00   0.0  0
 4AU  CONST_35  H23  C12  C13  C14   180.00   0.0  0
 4AU  Var_01    C12  C11  C10  C8   -180.00  30.0  2
 4AU  Var_02    C11  C10  C8   N17  -179.94  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
 4AU  plan-1  C10  0.020
 4AU  plan-1  C11  0.020
 4AU  plan-1  C12  0.020
 4AU  plan-1  C13  0.020
 4AU  plan-1  C14  0.020
 4AU  plan-1  N7   0.020
 4AU  plan-1  H21  0.020
 4AU  plan-1  H23  0.020
 4AU  plan-1  H24  0.020
 4AU  plan-1  H25  0.020
 4AU  plan-2  C1   0.020
 4AU  plan-2  C2   0.020
 4AU  plan-2  C3   0.020
 4AU  plan-2  C4   0.020
 4AU  plan-2  C5   0.020
 4AU  plan-2  C6   0.020
 4AU  plan-2  C8   0.020
 4AU  plan-2  N17  0.020
 4AU  plan-2  C10  0.020
 4AU  plan-2  N9   0.020
 4AU  plan-2  H26  0.020
 4AU  plan-2  H1   0.020
 4AU  plan-2  H2   0.020
 4AU  plan-2  H6   0.020
 4AU  plan-2  H5   0.020
 4AU  plan-3  C8   0.020
 4AU  plan-3  C10  0.020
 4AU  plan-3  C11  0.020
 4AU  plan-3  O16  0.020

