# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:03:13 2021
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N)cc1OC
#
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
 UZG  UZG  2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide  ligand  49  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UZG
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
 UZG  C10  C  CH3   0  -0.440  -21.6574  -37.4059   2.9353
 UZG  C13  C  CR16  0  -0.315  -24.6908  -37.4351  -2.6551
 UZG  C15  C  CR6   0  -0.001  -23.2948  -35.7730  -3.7181
 UZG  C17  C  CR16  0  -0.320  -22.3040  -37.4844  -2.3201
 UZG  C20  C  CR56  0   0.159  -22.2435  -32.9449  -5.5907
 UZG  C21  C  CR16  0  -0.329  -21.4077  -31.9564  -6.1081
 UZG  C22  C  CR16  0  -0.292  -21.9569  -31.0233  -6.9661
 UZG  C24  C  CR16  0  -0.361  -24.1601  -32.0367  -6.8190
 UZG  C01  C  CH3   0  -0.437  -19.2757  -42.1492   1.9684
 UZG  C03  C  CR6   0   0.309  -20.8592  -40.5377   1.2678
 UZG  C04  C  CR16  0  -0.385  -21.2203  -41.2597   0.1450
 UZG  C05  C  CR16  0  -0.334  -22.1849  -40.7754  -0.7409
 UZG  C06  C  CR6   0   0.310  -22.7876  -39.5688  -0.4781
 UZG  C07  C  CR16  0  -0.437  -22.4453  -38.8204   0.6476
 UZG  C08  C  CR6   0   0.327  -21.4822  -39.2949   1.5202
 UZG  C12  C  CR6   0   0.361  -23.5666  -38.0187  -2.0772
 UZG  C14  C  CR16  0  -0.293  -24.5519  -36.3259  -3.4665
 UZG  C16  C  CR16  0  -0.279  -22.1798  -36.3718  -3.1326
 UZG  C18  C  CR5   0   0.489  -23.1146  -34.5989  -4.5637
 UZG  C23  C  CR6   0  -0.018  -23.3177  -31.0561  -7.3287
 UZG  C25  C  CR56  0   0.358  -23.6013  -32.9628  -5.9537
 UZG  C27  C  C     0   0.332  -23.8686  -30.0537  -8.2838
 UZG  N19  N  N     0  -0.484  -21.9752  -33.9726  -4.7288
 UZG  N26  N  NR15  0  -0.737  -24.1250  -34.0290  -5.2763
 UZG  N28  N  N     0  -0.645  -24.7815  -30.2935  -9.1468
 UZG  N29  N  NH2   0  -0.805  -23.2917  -28.8202  -8.2180
 UZG  O09  O  O2    0  -0.461  -21.0768  -38.6586   2.6308
 UZG  O11  O  O2    0  -0.508  -23.7845  -39.1151  -1.3116
 UZG  H1   H  HCH3  0   0.263  -21.1949  -37.0692   3.8594
 UZG  H2   H  HCH3  0   0.230  -21.4625  -36.6657   2.1546
 UZG  H3   H  HCH3  0   0.231  -22.7370  -37.4822   3.0883
 UZG  H5   H  HCR6  0   0.286  -21.4169  -37.9273  -1.8875
 UZG  H6   H  HCR6  0   0.259  -20.3577  -31.9228  -5.8483
 UZG  H7   H  HCR6  0   0.260  -21.3163  -30.2608  -7.3892
 UZG  H8   H  HCR6  0   0.273  -25.2130  -32.0652  -7.0695
 UZG  H9   H  HCH3  0   0.260  -18.5865  -42.2701   2.8005
 UZG  H10  H  HCH3  0   0.228  -19.9679  -42.9955   1.9604
 UZG  H11  H  HCH3  0   0.229  -18.7051  -42.1533   1.0358
 UZG  H12  H  HCR6  0   0.288  -20.7592  -42.2137  -0.0702
 UZG  H13  H  HCR6  0   0.270  -22.4578  -41.3518  -1.6147
 UZG  H14  H  HCR6  0   0.300  -22.9422  -37.8760   0.8270
 UZG  H15  H  HCR6  0   0.253  -25.4504  -35.8935  -3.8876
 UZG  H16  H  HCR6  0   0.265  -21.1957  -35.9635  -3.3191
 UZG  H18  H  HNR5  0   0.426  -25.0811  -34.3422  -5.3271
 UZG  H19  H  H     0   0.331  -25.0270  -31.2764  -9.1447
 UZG  H20  H  HNH2  0   0.391  -22.9328  -28.5072  -7.3317
 UZG  H21  H  HNH2  0   0.383  -23.7215  -28.0963  -8.7719
 UZG  O02  O  O2    0  -0.463  -19.9426  -40.9210   2.1753
 UZG  H4   H  HCR6  0   0.277  -25.6717  -37.8507  -2.4646

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
 UZG  N28  C27  double    1.279  0.020  1.279
 UZG  N29  C27  single    1.363  0.020  1.363
 UZG  C27  C23  single    1.490  0.020  1.490
 UZG  C23  C24  aromatic  1.390  0.020  1.390
 UZG  C23  C22  aromatic  1.409  0.020  1.409
 UZG  C24  C25  aromatic  1.385  0.020  1.385
 UZG  C22  C21  aromatic  1.381  0.020  1.381
 UZG  C25  N26  aromatic  1.367  0.020  1.367
 UZG  C25  C20  aromatic  1.406  0.020  1.406
 UZG  C21  C20  aromatic  1.394  0.020  1.394
 UZG  N26  C18  aromatic  1.361  0.020  1.361
 UZG  C20  N19  aromatic  1.368  0.020  1.368
 UZG  C18  N19  aromatic  1.311  0.020  1.311
 UZG  C18  C15  single    1.458  0.020  1.458
 UZG  C14  C15  aromatic  1.396  0.020  1.396
 UZG  C14  C13  aromatic  1.381  0.020  1.381
 UZG  C15  C16  aromatic  1.395  0.020  1.395
 UZG  C13  C12  aromatic  1.392  0.020  1.392
 UZG  C16  C17  aromatic  1.383  0.020  1.383
 UZG  C12  C17  aromatic  1.392  0.020  1.392
 UZG  C12  O11  single    1.355  0.020  1.355
 UZG  O11  C06  single    1.376  0.020  1.376
 UZG  C05  C06  aromatic  1.374  0.020  1.374
 UZG  C05  C04  aromatic  1.396  0.020  1.396
 UZG  C06  C07  aromatic  1.394  0.020  1.394
 UZG  C04  C03  aromatic  1.383  0.020  1.383
 UZG  C07  C08  aromatic  1.384  0.020  1.384
 UZG  C03  C08  aromatic  1.413  0.020  1.413
 UZG  C03  O02  single    1.346  0.020  1.346
 UZG  C08  O09  single    1.343  0.020  1.343
 UZG  C01  O02  single    1.413  0.020  1.413
 UZG  O09  C10  single    1.414  0.020  1.414
 UZG  C10  H1   single    0.970  0.020  1.090
 UZG  C10  H2   single    0.970  0.020  1.090
 UZG  C10  H3   single    0.970  0.020  1.090
 UZG  C13  H4   single    0.930  0.020  1.080
 UZG  C17  H5   single    0.930  0.020  1.080
 UZG  C21  H6   single    0.930  0.020  1.080
 UZG  C22  H7   single    0.930  0.020  1.080
 UZG  C24  H8   single    0.930  0.020  1.080
 UZG  C01  H9   single    0.970  0.020  1.090
 UZG  C01  H10  single    0.970  0.020  1.090
 UZG  C01  H11  single    0.970  0.020  1.090
 UZG  C04  H12  single    0.930  0.020  1.080
 UZG  C05  H13  single    0.930  0.020  1.080
 UZG  C07  H14  single    0.930  0.020  1.080
 UZG  C14  H15  single    0.930  0.020  1.080
 UZG  C16  H16  single    0.930  0.020  1.080
 UZG  N26  H18  single    0.860  0.020  1.020
 UZG  N28  H19  single    0.890  0.020  1.040
 UZG  N29  H20  single    0.890  0.020  1.040
 UZG  N29  H21  single    0.890  0.020  1.040

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
 UZG  H3   C10  H2   108.86  3.000
 UZG  H3   C10  H1   108.84  3.000
 UZG  H2   C10  H1   108.76  3.000
 UZG  H3   C10  O09  111.95  3.000
 UZG  H2   C10  O09  111.89  3.000
 UZG  H1   C10  O09  106.43  3.000
 UZG  H4   C13  C14  120.19  3.000
 UZG  H4   C13  C12  119.86  3.000
 UZG  C14  C13  C12  119.95  3.000
 UZG  C18  C15  C16  119.37  3.000
 UZG  C16  C15  C14  118.31  3.000
 UZG  C18  C15  C14  122.32  3.000
 UZG  H5   C17  C16  119.38  3.000
 UZG  H5   C17  C12  121.11  3.000
 UZG  C16  C17  C12  119.51  3.000
 UZG  N19  C20  C25  110.04  3.000
 UZG  N19  C20  C21  130.47  3.000
 UZG  C25  C20  C21  119.49  3.000
 UZG  H6   C21  C22  120.92  3.000
 UZG  H6   C21  C20  120.97  3.000
 UZG  C22  C21  C20  118.11  3.000
 UZG  H7   C22  C23  119.19  3.000
 UZG  H7   C22  C21  118.91  3.000
 UZG  C23  C22  C21  121.88  3.000
 UZG  H8   C24  C25  121.29  3.000
 UZG  H8   C24  C23  121.55  3.000
 UZG  C25  C24  C23  117.15  3.000
 UZG  H11  C01  H10  108.74  3.000
 UZG  H11  C01  H9   108.76  3.000
 UZG  H10  C01  H9   108.72  3.000
 UZG  H11  C01  O02  111.99  3.000
 UZG  H10  C01  O02  112.03  3.000
 UZG  H9   C01  O02  106.49  3.000
 UZG  O02  C03  C08  115.49  3.000
 UZG  O02  C03  C04  125.22  3.000
 UZG  C08  C03  C04  119.29  3.000
 UZG  H12  C04  C05  118.32  3.000
 UZG  H12  C04  C03  120.73  3.000
 UZG  C05  C04  C03  120.96  3.000
 UZG  H13  C05  C06  120.78  3.000
 UZG  H13  C05  C04  120.13  3.000
 UZG  C06  C05  C04  119.09  3.000
 UZG  O11  C06  C07  119.33  3.000
 UZG  C07  C06  C05  121.20  3.000
 UZG  O11  C06  C05  119.42  3.000
 UZG  H14  C07  C08  120.96  3.000
 UZG  H14  C07  C06  119.31  3.000
 UZG  C08  C07  C06  119.73  3.000
 UZG  O09  C08  C07  124.71  3.000
 UZG  O09  C08  C03  115.56  3.000
 UZG  C07  C08  C03  119.73  3.000
 UZG  O11  C12  C17  123.71  3.000
 UZG  O11  C12  C13  116.35  3.000
 UZG  C17  C12  C13  119.93  3.000
 UZG  H15  C14  C15  121.27  3.000
 UZG  H15  C14  C13  117.76  3.000
 UZG  C15  C14  C13  120.96  3.000
 UZG  H16  C16  C17  119.12  3.000
 UZG  H16  C16  C15  119.54  3.000
 UZG  C17  C16  C15  121.34  3.000
 UZG  N26  C18  N19  112.29  3.000
 UZG  N19  C18  C15  124.42  3.000
 UZG  N26  C18  C15  123.29  3.000
 UZG  C27  C23  C24  119.06  3.000
 UZG  C24  C23  C22  120.51  3.000
 UZG  C27  C23  C22  120.43  3.000
 UZG  N26  C25  C24  132.55  3.000
 UZG  N26  C25  C20  104.59  3.000
 UZG  C24  C25  C20  122.86  3.000
 UZG  N29  C27  N28  120.28  3.000
 UZG  N29  C27  C23  114.91  3.000
 UZG  N28  C27  C23  124.78  3.000
 UZG  C18  N19  C20  105.54  3.000
 UZG  H18  N26  C25  125.51  3.000
 UZG  H18  N26  C18  126.92  3.000
 UZG  C25  N26  C18  107.55  3.000
 UZG  H19  N28  C27  110.70  3.000
 UZG  H21  N29  H20  114.39  3.000
 UZG  H21  N29  C27  116.29  3.000
 UZG  H20  N29  C27  118.35  3.000
 UZG  C08  O09  C10  118.30  3.000
 UZG  C12  O11  C06  119.50  3.000
 UZG  C03  O02  C01  118.06  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
 UZG  CONST_01  C18  C15  C14  C13   180.00   0.0  0
 UZG  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 UZG  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 UZG  CONST_04  C25  N26  C18  C15   180.00   0.0  0
 UZG  CONST_05  C20  N19  C18  C15   180.00   0.0  0
 UZG  CONST_06  C12  C13  C14  C15     0.00   0.0  0
 UZG  CONST_07  C12  C17  C16  C15     0.00   0.0  0
 UZG  CONST_08  C18  C15  C16  C17   180.00   0.0  0
 UZG  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 UZG  CONST_10  C14  C13  C12  C17     0.00   0.0  0
 UZG  CONST_11  C23  C24  C25  C20     0.00   0.0  0
 UZG  CONST_12  C18  N26  C25  C20     0.00   0.0  0
 UZG  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 UZG  CONST_14  N26  C18  N19  C20     0.00   0.0  0
 UZG  CONST_15  C24  C23  C22  C21     0.00   0.0  0
 UZG  CONST_16  C24  C25  C20  C21     0.00   0.0  0
 UZG  CONST_17  N26  C25  C20  C21   180.00   0.0  0
 UZG  CONST_18  C18  N19  C20  C21   180.00   0.0  0
 UZG  CONST_19  C25  C24  C23  C22     0.00   0.0  0
 UZG  CONST_20  C25  C20  C21  C22     0.00   0.0  0
 UZG  CONST_21  N19  C20  C21  C22   180.00   0.0  0
 UZG  CONST_22  C18  N26  C25  C24   180.00   0.0  0
 UZG  CONST_23  N19  C20  C25  C24   180.00   0.0  0
 UZG  CONST_24  C06  C05  C04  C03     0.00   0.0  0
 UZG  CONST_25  C06  C07  C08  C03     0.00   0.0  0
 UZG  CONST_26  C07  C06  C05  C04     0.00   0.0  0
 UZG  CONST_27  C07  C08  C03  C04     0.00   0.0  0
 UZG  CONST_28  C08  C07  C06  C05     0.00   0.0  0
 UZG  CONST_29  C08  C03  C04  C05     0.00   0.0  0
 UZG  CONST_30  N26  C18  C15  C14     0.00   0.0  0
 UZG  CONST_31  N19  C18  C15  C14   180.00   0.0  0
 UZG  CONST_32  N26  C18  C15  C16   180.00   0.0  0
 UZG  CONST_33  N19  C18  C15  C16     0.00   0.0  0
 UZG  CONST_34  C25  C20  N19  C18     0.00   0.0  0
 UZG  CONST_35  N26  C25  C24  C23   180.00   0.0  0
 UZG  CONST_36  N19  C18  N26  C25     0.00   0.0  0
 UZG  CONST_37  N26  C25  C20  N19     0.00   0.0  0
 UZG  CONST_38  C27  C23  C22  C21   180.00   0.0  0
 UZG  CONST_39  O11  C06  C05  C04   180.00   0.0  0
 UZG  CONST_40  O09  C08  C03  C04   180.00   0.0  0
 UZG  CONST_41  O02  C03  C04  C05   180.00   0.0  0
 UZG  CONST_42  O09  C08  C07  C06   180.00   0.0  0
 UZG  CONST_43  O02  C03  C08  C07   180.00   0.0  0
 UZG  CONST_44  O11  C06  C07  C08   180.00   0.0  0
 UZG  CONST_45  O11  C12  C13  C14   180.00   0.0  0
 UZG  CONST_46  O11  C12  C17  C16   180.00   0.0  0
 UZG  CONST_47  C27  C23  C24  C25   180.00   0.0  0
 UZG  CONST_48  H5   C17  C12  C13   180.00   0.0  0
 UZG  CONST_49  H18  N26  C18  C15     0.00   0.0  0
 UZG  CONST_50  H4   C13  C14  C15   180.00   0.0  0
 UZG  CONST_51  H8   C24  C25  C20   180.00   0.0  0
 UZG  CONST_52  H7   C22  C21  C20   180.00   0.0  0
 UZG  CONST_53  H13  C05  C04  C03   180.00   0.0  0
 UZG  CONST_54  H14  C07  C08  C03   180.00   0.0  0
 UZG  CONST_55  H12  C04  C05  C06   180.00   0.0  0
 UZG  CONST_56  H15  C14  C13  C12   180.00   0.0  0
 UZG  CONST_57  H16  C16  C17  C12   180.00   0.0  0
 UZG  CONST_58  H6   C21  C22  C23   180.00   0.0  0
 UZG  CONST_59  H19  N28  C27  C23     0.00   0.0  0
 UZG  CONST_61  H21  N29  C27  C23   180.00   0.0  0
 UZG  Var_01    C07  C08  O09  C10    -0.71  30.0  2
 UZG  Var_02    N28  C27  C23  C22   144.80  30.0  3
 UZG  Var_03    C04  C03  O02  C01     0.84  30.0  2
 UZG  Var_04    H9   C01  O02  C03   179.91  30.0  3
 UZG  Var_05    H1   C10  O09  C08  -179.94  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
 UZG  plan-1  C03  0.020
 UZG  plan-1  C04  0.020
 UZG  plan-1  C05  0.020
 UZG  plan-1  C06  0.020
 UZG  plan-1  C07  0.020
 UZG  plan-1  C08  0.020
 UZG  plan-1  O09  0.020
 UZG  plan-1  O11  0.020
 UZG  plan-1  H12  0.020
 UZG  plan-1  H13  0.020
 UZG  plan-1  H14  0.020
 UZG  plan-1  O02  0.020
 UZG  plan-2  C13  0.020
 UZG  plan-2  C15  0.020
 UZG  plan-2  C17  0.020
 UZG  plan-2  C12  0.020
 UZG  plan-2  C14  0.020
 UZG  plan-2  C16  0.020
 UZG  plan-2  C18  0.020
 UZG  plan-2  O11  0.020
 UZG  plan-2  H5   0.020
 UZG  plan-2  H15  0.020
 UZG  plan-2  H16  0.020
 UZG  plan-2  H4   0.020
 UZG  plan-3  C15  0.020
 UZG  plan-3  C20  0.020
 UZG  plan-3  C21  0.020
 UZG  plan-3  C22  0.020
 UZG  plan-3  C24  0.020
 UZG  plan-3  C18  0.020
 UZG  plan-3  C23  0.020
 UZG  plan-3  C25  0.020
 UZG  plan-3  C27  0.020
 UZG  plan-3  N19  0.020
 UZG  plan-3  N26  0.020
 UZG  plan-3  H6   0.020
 UZG  plan-3  H7   0.020
 UZG  plan-3  H8   0.020
 UZG  plan-3  H18  0.020
 UZG  plan-4  C23  0.020
 UZG  plan-4  C27  0.020
 UZG  plan-4  N28  0.020
 UZG  plan-4  N29  0.020
 UZG  plan-4  H19  0.020
 UZG  plan-4  H20  0.020
 UZG  plan-4  H21  0.020

