# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 16:54:28 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 2'-(4-carbamimidoylphenyl)-1H,3'H-2,5'-bibenzimidazole-6-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C(N)=N
#
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
 HT2  HT2  2'-(4-carbamimidoylphenyl)-1H,3'H-2,5'-bibenzimidazole-6-carboximidamide  ligand  48  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HT2
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
 HT2  N1    N  NH2   0  -0.823   1.1458  -0.3558   -9.4220
 HT2  N2    N  N     0  -0.655  -1.0812   0.2925   -9.0116
 HT2  C1    C  C     0   0.336   0.0974  -0.0072   -8.6171
 HT2  C2    C  CR6   0   0.018   0.4080   0.0688   -7.1629
 HT2  C3    C  CR16  0  -0.347  -0.6319  -0.0793   -6.2533
 HT2  C4    C  CR56  0   0.362  -0.3113  -0.0047   -4.9083
 HT2  C5    C  CR56  0   0.159   0.9974   0.2190   -4.4461
 HT2  C6    C  CR16  0  -0.330   2.0314   0.3794   -5.3672
 HT2  C7    C  CR16  0  -0.301   1.7227   0.3005   -6.7114
 HT2  N3    N  NR15  0  -0.742  -1.0631  -0.1153   -3.7705
 HT2  C8    C  CR5   0   0.494  -0.2267   0.0404   -2.7083
 HT2  N4    N  N     0  -0.487   1.0145   0.2419   -3.0791
 HT2  C9    C  CR6   0  -0.008  -0.6696  -0.0128   -1.3180
 HT2  C10   C  CR16  0  -0.361   0.2947   0.0699   -0.3183
 HT2  C11   C  CR56  0   0.381  -0.1506   0.0194    0.9902
 HT2  C12   C  CR56  0   0.160  -1.5088  -0.1080    1.3328
 HT2  C13   C  CR16  0  -0.322  -2.4665  -0.1887    0.3217
 HT2  C14   C  CR16  0  -0.312  -2.0350  -0.1398   -0.9873
 HT2  N5    N  NR15  0  -0.740   0.5032   0.0703    2.1887
 HT2  C15   C  CR5   0   0.495  -0.4338  -0.0225    3.1703
 HT2  N6    N  N     0  -0.478  -1.6490  -0.1304    2.6915
 HT2  C16   C  CR6   0   0.012  -0.1066  -0.0041    4.5932
 HT2  C17   C  CR16  0  -0.275  -1.1357  -0.1062    5.5309
 HT2  C18   C  CR16  0  -0.272  -0.8550  -0.0890    6.8837
 HT2  C19   C  CR6   0  -0.001   0.4587   0.0194    7.3376
 HT2  C20   C  CR16  0  -0.260   1.4859   0.1151    6.4021
 HT2  C21   C  CR16  0  -0.289   1.2065   0.1101    5.0460
 HT2  C22   C  C     0   0.334   0.7423   0.0514    8.8005
 HT2  N7    N  NH2   0  -0.803   1.9162  -0.5332    9.1677
 HT2  N8    N  N     0  -0.637  -0.0073   0.6138    9.6692
 HT2  HN11  H  HNH2  0   0.393   1.8627  -0.9498   -9.0388
 HT2  HN12  H  HNH2  0   0.390   0.9360  -0.5554  -10.3873
 HT2  HN2   H  H     0   0.322  -1.1759   0.1614  -10.0153
 HT2  H3    H  HCR6  0   0.264  -1.6432  -0.2549   -6.5942
 HT2  H6    H  HCR6  0   0.258   3.0455   0.5672   -5.0396
 HT2  H7    H  HCR6  0   0.255   2.5170   0.4456   -7.4314
 HT2  HN3   H  HNR5  0   0.425  -2.0558  -0.2823   -3.7390
 HT2  H10   H  HCR6  0   0.270   1.3433   0.1688   -0.5638
 HT2  H13   H  HCR6  0   0.265  -3.5186  -0.2834    0.5549
 HT2  H14   H  HCR6  0   0.246  -2.7827  -0.1942   -1.7670
 HT2  HN5   H  HNR5  0   0.429   1.4995   0.1592    2.3085
 HT2  H17   H  HCR6  0   0.264  -2.1586  -0.2039    5.1942
 HT2  H18   H  HCR6  0   0.270  -1.6685  -0.1837    7.5914
 HT2  H20   H  HCR6  0   0.272   2.5134   0.2133    6.7268
 HT2  H21   H  HCR6  0   0.254   2.0346   0.1958    4.3547
 HT2  HN71  H  HNH2  0   0.386   2.0745  -0.6293   10.1582
 HT2  HN72  H  HNH2  0   0.394   2.2608  -1.3017    8.6168
 HT2  HN8   H  H     0   0.334  -0.7813   1.0913    9.2230

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
 HT2  N1   C1    single    1.367  0.020  1.367
 HT2  N1   HN11  single    0.890  0.020  1.040
 HT2  N1   HN12  single    0.890  0.020  1.040
 HT2  N2   C1    double    1.279  0.020  1.279
 HT2  N2   HN2   single    0.890  0.020  1.040
 HT2  C1   C2    single    1.489  0.020  1.489
 HT2  C2   C3    aromatic  1.389  0.020  1.389
 HT2  C2   C7    aromatic  1.409  0.020  1.409
 HT2  C3   C4    aromatic  1.385  0.020  1.385
 HT2  C3   H3    single    0.930  0.020  1.080
 HT2  C4   C5    aromatic  1.406  0.020  1.406
 HT2  C4   N3    aromatic  1.368  0.020  1.368
 HT2  C5   C6    aromatic  1.394  0.020  1.394
 HT2  C5   N4    aromatic  1.367  0.020  1.367
 HT2  C6   C7    aromatic  1.381  0.020  1.381
 HT2  C6   H6    single    0.930  0.020  1.080
 HT2  C7   H7    single    0.930  0.020  1.080
 HT2  N3   C8    aromatic  1.361  0.020  1.361
 HT2  N3   HN3   single    0.860  0.020  1.020
 HT2  C8   N4    aromatic  1.311  0.020  1.311
 HT2  C8   C9    single    1.460  0.020  1.460
 HT2  C9   C10   aromatic  1.391  0.020  1.391
 HT2  C9   C14   aromatic  1.411  0.020  1.411
 HT2  C10  C11   aromatic  1.383  0.020  1.383
 HT2  C10  H10   single    0.930  0.020  1.080
 HT2  C11  C12   aromatic  1.407  0.020  1.407
 HT2  C11  N5    aromatic  1.366  0.020  1.366
 HT2  C12  C13   aromatic  1.395  0.020  1.395
 HT2  C12  N6    aromatic  1.366  0.020  1.366
 HT2  C13  C14   aromatic  1.379  0.020  1.379
 HT2  C13  H13   single    0.930  0.020  1.080
 HT2  C14  H14   single    0.930  0.020  1.080
 HT2  N5   C15   aromatic  1.360  0.020  1.360
 HT2  N5   HN5   single    0.860  0.020  1.020
 HT2  C15  N6    aromatic  1.311  0.020  1.311
 HT2  C15  C16   single    1.460  0.020  1.460
 HT2  C16  C17   aromatic  1.396  0.020  1.396
 HT2  C16  C21   aromatic  1.394  0.020  1.394
 HT2  C17  C18   aromatic  1.382  0.020  1.382
 HT2  C17  H17   single    0.930  0.020  1.080
 HT2  C18  C19   aromatic  1.394  0.020  1.394
 HT2  C18  H18   single    0.930  0.020  1.080
 HT2  C19  C20   aromatic  1.393  0.020  1.393
 HT2  C19  C22   single    1.491  0.020  1.491
 HT2  C20  C21   aromatic  1.385  0.020  1.385
 HT2  C20  H20   single    0.930  0.020  1.080
 HT2  C21  H21   single    0.930  0.020  1.080
 HT2  C22  N7    single    1.362  0.020  1.362
 HT2  C22  N8    double    1.278  0.020  1.278
 HT2  N7   HN71  single    0.890  0.020  1.040
 HT2  N7   HN72  single    0.890  0.020  1.040
 HT2  N8   HN8   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
 HT2  HN12  N1   HN11  113.32  3.000
 HT2  HN12  N1   C1    117.06  3.000
 HT2  HN11  N1   C1    118.20  3.000
 HT2  HN2   N2   C1    111.12  3.000
 HT2  C2    C1   N2    118.80  3.000
 HT2  C2    C1   N1    115.35  3.000
 HT2  N2    C1   N1    125.81  3.000
 HT2  C7    C2   C3    120.40  3.000
 HT2  C7    C2   C1    121.06  3.000
 HT2  C3    C2   C1    118.54  3.000
 HT2  H3    C3   C4    122.10  3.000
 HT2  H3    C3   C2    120.72  3.000
 HT2  C4    C3   C2    117.18  3.000
 HT2  N3    C4   C5    104.54  3.000
 HT2  N3    C4   C3    132.54  3.000
 HT2  C5    C4   C3    122.92  3.000
 HT2  N4    C5   C6    130.49  3.000
 HT2  N4    C5   C4    110.06  3.000
 HT2  C6    C5   C4    119.44  3.000
 HT2  H6    C6   C7    120.92  3.000
 HT2  H6    C6   C5    121.00  3.000
 HT2  C7    C6   C5    118.07  3.000
 HT2  H7    C7   C6    118.42  3.000
 HT2  H7    C7   C2    119.59  3.000
 HT2  C6    C7   C2    121.98  3.000
 HT2  HN3   N3   C8    126.90  3.000
 HT2  HN3   N3   C4    125.52  3.000
 HT2  C8    N3   C4    107.58  3.000
 HT2  C9    C8   N4    124.20  3.000
 HT2  C9    C8   N3    123.54  3.000
 HT2  N4    C8   N3    112.25  3.000
 HT2  C8    N4   C5    105.57  3.000
 HT2  C14   C9   C10   120.52  3.000
 HT2  C14   C9   C8    121.34  3.000
 HT2  C10   C9   C8    118.15  3.000
 HT2  H10   C10  C11   122.02  3.000
 HT2  H10   C10  C9    120.95  3.000
 HT2  C11   C10  C9    117.03  3.000
 HT2  N5    C11  C12   104.58  3.000
 HT2  N5    C11  C10   132.42  3.000
 HT2  C12   C11  C10   123.00  3.000
 HT2  N6    C12  C13   130.50  3.000
 HT2  N6    C12  C11   110.05  3.000
 HT2  C13   C12  C11   119.45  3.000
 HT2  H13   C13  C14   120.80  3.000
 HT2  H13   C13  C12   121.10  3.000
 HT2  C14   C13  C12   118.10  3.000
 HT2  H14   C14  C13   117.78  3.000
 HT2  H14   C14  C9    120.31  3.000
 HT2  C13   C14  C9    121.91  3.000
 HT2  HN5   N5   C15   126.98  3.000
 HT2  HN5   N5   C11   125.51  3.000
 HT2  C15   N5   C11   107.51  3.000
 HT2  C16   C15  N6    124.39  3.000
 HT2  C16   C15  N5    123.23  3.000
 HT2  N6    C15  N5    112.38  3.000
 HT2  C15   N6   C12   105.48  3.000
 HT2  C21   C16  C17   118.83  3.000
 HT2  C21   C16  C15   121.92  3.000
 HT2  C17   C16  C15   119.24  3.000
 HT2  H17   C17  C18   119.88  3.000
 HT2  H17   C17  C16   119.65  3.000
 HT2  C18   C17  C16   120.47  3.000
 HT2  H18   C18  C19   120.14  3.000
 HT2  H18   C18  C17   119.10  3.000
 HT2  C19   C18  C17   120.74  3.000
 HT2  C22   C19  C20   121.16  3.000
 HT2  C22   C19  C18   120.03  3.000
 HT2  C20   C19  C18   118.80  3.000
 HT2  H20   C20  C21   119.07  3.000
 HT2  H20   C20  C19   120.34  3.000
 HT2  C21   C20  C19   120.59  3.000
 HT2  H21   C21  C20   118.10  3.000
 HT2  H21   C21  C16   121.32  3.000
 HT2  C20   C21  C16   120.57  3.000
 HT2  N8    C22  N7    120.75  3.000
 HT2  N8    C22  C19   124.41  3.000
 HT2  N7    C22  C19   114.80  3.000
 HT2  HN72  N7   HN71  114.30  3.000
 HT2  HN72  N7   C22   118.39  3.000
 HT2  HN71  N7   C22   116.19  3.000
 HT2  HN8   N8   C22   110.87  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
 HT2  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 HT2  CONST_02  N3    C4   C3   C2    180.00   0.0  0
 HT2  CONST_03  C5    C6   C7   C2      0.00   0.0  0
 HT2  CONST_04  C6    C7   C2   C3      0.00   0.0  0
 HT2  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 HT2  CONST_06  N4    C5   C4   C3    180.00   0.0  0
 HT2  CONST_07  C8    N3   C4   C3    180.00   0.0  0
 HT2  CONST_08  C7    C2   C3   C4      0.00   0.0  0
 HT2  CONST_09  C7    C6   C5   C4      0.00   0.0  0
 HT2  CONST_10  C8    N4   C5   C4      0.00   0.0  0
 HT2  CONST_11  N4    C8   N3   C4      0.00   0.0  0
 HT2  CONST_12  C9    C8   N3   C4    180.00   0.0  0
 HT2  CONST_13  C8    N3   C4   C5      0.00   0.0  0
 HT2  CONST_14  N3    C8   N4   C5      0.00   0.0  0
 HT2  CONST_15  C9    C8   N4   C5    180.00   0.0  0
 HT2  CONST_16  N3    C4   C5   C6    180.00   0.0  0
 HT2  CONST_17  C8    N4   C5   C6    180.00   0.0  0
 HT2  CONST_18  N4    C5   C6   C7    180.00   0.0  0
 HT2  CONST_19  N4    C5   C4   N3      0.00   0.0  0
 HT2  CONST_20  C10   C9   C8   N3    180.00   0.0  0
 HT2  CONST_21  C14   C9   C8   N3      0.00   0.0  0
 HT2  CONST_22  C11   C10  C9   C8    180.00   0.0  0
 HT2  CONST_23  C13   C14  C9   C8    180.00   0.0  0
 HT2  CONST_24  C10   C9   C8   N4      0.00   0.0  0
 HT2  CONST_25  C14   C9   C8   N4    180.00   0.0  0
 HT2  CONST_26  C12   C11  C10  C9      0.00   0.0  0
 HT2  CONST_27  N5    C11  C10  C9    180.00   0.0  0
 HT2  CONST_28  C12   C13  C14  C9      0.00   0.0  0
 HT2  CONST_29  C13   C14  C9   C10     0.00   0.0  0
 HT2  CONST_30  C13   C12  C11  C10     0.00   0.0  0
 HT2  CONST_31  N6    C12  C11  C10   180.00   0.0  0
 HT2  CONST_32  C15   N5   C11  C10   180.00   0.0  0
 HT2  CONST_33  C14   C9   C10  C11     0.00   0.0  0
 HT2  CONST_34  C14   C13  C12  C11     0.00   0.0  0
 HT2  CONST_35  C15   N6   C12  C11     0.00   0.0  0
 HT2  CONST_36  N6    C15  N5   C11     0.00   0.0  0
 HT2  CONST_37  C16   C15  N5   C11   180.00   0.0  0
 HT2  CONST_38  C15   N5   C11  C12     0.00   0.0  0
 HT2  CONST_39  N5    C15  N6   C12     0.00   0.0  0
 HT2  CONST_40  C16   C15  N6   C12   180.00   0.0  0
 HT2  CONST_41  N5    C11  C12  C13   180.00   0.0  0
 HT2  CONST_42  C15   N6   C12  C13   180.00   0.0  0
 HT2  CONST_43  N6    C12  C13  C14   180.00   0.0  0
 HT2  CONST_44  N6    C12  C11  N5      0.00   0.0  0
 HT2  CONST_45  C17   C16  C15  N5    180.00   0.0  0
 HT2  CONST_46  C21   C16  C15  N5      0.00   0.0  0
 HT2  CONST_47  C18   C17  C16  C15   180.00   0.0  0
 HT2  CONST_48  C20   C21  C16  C15   180.00   0.0  0
 HT2  CONST_49  C17   C16  C15  N6      0.00   0.0  0
 HT2  CONST_50  C21   C16  C15  N6    180.00   0.0  0
 HT2  CONST_51  C19   C18  C17  C16     0.00   0.0  0
 HT2  CONST_52  C19   C20  C21  C16     0.00   0.0  0
 HT2  CONST_53  C20   C21  C16  C17     0.00   0.0  0
 HT2  CONST_54  C20   C19  C18  C17     0.00   0.0  0
 HT2  CONST_55  C21   C16  C17  C18     0.00   0.0  0
 HT2  CONST_56  C21   C20  C19  C18     0.00   0.0  0
 HT2  CONST_57  C4    C3   C2   C1    180.00   0.0  0
 HT2  CONST_58  C6    C7   C2   C1    180.00   0.0  0
 HT2  CONST_59  C22   C19  C18  C17   180.00   0.0  0
 HT2  CONST_60  C22   C19  C20  C21   180.00   0.0  0
 HT2  CONST_61  H6    C6   C7   C2    180.00   0.0  0
 HT2  CONST_62  H7    C7   C2   C3    180.00   0.0  0
 HT2  CONST_63  HN3   N3   C4   C3      0.00   0.0  0
 HT2  CONST_64  H3    C3   C4   C5    180.00   0.0  0
 HT2  CONST_65  H10   C10  C9   C8      0.00   0.0  0
 HT2  CONST_66  H14   C14  C9   C8      0.00   0.0  0
 HT2  CONST_67  H13   C13  C14  C9    180.00   0.0  0
 HT2  CONST_68  HN5   N5   C11  C10     0.00   0.0  0
 HT2  CONST_69  H17   C17  C16  C15     0.00   0.0  0
 HT2  CONST_70  H21   C21  C16  C15     0.00   0.0  0
 HT2  CONST_71  H18   C18  C17  C16   180.00   0.0  0
 HT2  CONST_72  H20   C20  C21  C16   180.00   0.0  0
 HT2  CONST_74  HN12  N1   C1   C2    180.00   0.0  0
 HT2  CONST_75  HN2   N2   C1   C2    180.00   0.0  0
 HT2  CONST_76  HN71  N7   C22  C19   180.00   0.0  0
 HT2  CONST_78  HN8   N8   C22  C19     0.00   0.0  0
 HT2  Var_01    C3    C2   C1   N1   -156.44  30.0  2
 HT2  Var_02    N7    C22  C19  C18   146.68  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
 HT2  plan-1  C15   0.020
 HT2  plan-1  C16   0.020
 HT2  plan-1  C17   0.020
 HT2  plan-1  C18   0.020
 HT2  plan-1  C19   0.020
 HT2  plan-1  C20   0.020
 HT2  plan-1  C21   0.020
 HT2  plan-1  C22   0.020
 HT2  plan-1  H17   0.020
 HT2  plan-1  H18   0.020
 HT2  plan-1  H20   0.020
 HT2  plan-1  H21   0.020
 HT2  plan-2  C1    0.020
 HT2  plan-2  C2    0.020
 HT2  plan-2  C3    0.020
 HT2  plan-2  C4    0.020
 HT2  plan-2  C5    0.020
 HT2  plan-2  C6    0.020
 HT2  plan-2  C7    0.020
 HT2  plan-2  N3    0.020
 HT2  plan-2  C8    0.020
 HT2  plan-2  N4    0.020
 HT2  plan-2  C9    0.020
 HT2  plan-2  H3    0.020
 HT2  plan-2  H6    0.020
 HT2  plan-2  H7    0.020
 HT2  plan-2  HN3   0.020
 HT2  plan-3  C8    0.020
 HT2  plan-3  C9    0.020
 HT2  plan-3  C10   0.020
 HT2  plan-3  C11   0.020
 HT2  plan-3  C12   0.020
 HT2  plan-3  C13   0.020
 HT2  plan-3  C14   0.020
 HT2  plan-3  N5    0.020
 HT2  plan-3  C15   0.020
 HT2  plan-3  N6    0.020
 HT2  plan-3  C16   0.020
 HT2  plan-3  H10   0.020
 HT2  plan-3  H13   0.020
 HT2  plan-3  H14   0.020
 HT2  plan-3  HN5   0.020
 HT2  plan-4  N1    0.020
 HT2  plan-4  N2    0.020
 HT2  plan-4  C1    0.020
 HT2  plan-4  C2    0.020
 HT2  plan-4  HN11  0.020
 HT2  plan-4  HN12  0.020
 HT2  plan-4  HN2   0.020
 HT2  plan-5  C19   0.020
 HT2  plan-5  C22   0.020
 HT2  plan-5  N7    0.020
 HT2  plan-5  N8    0.020
 HT2  plan-5  HN71  0.020
 HT2  plan-5  HN72  0.020
 HT2  plan-5  HN8   0.020

