# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:22:25 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1
#
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
 ABZ  ABZ  4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile  ligand  41  27  .  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_ABZ
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
 ABZ  C1    C   CR6   0   0.183  -0.4382   0.6802  -3.1838
 ABZ  C7    C   CH2   0  -0.623   0.1923   1.8970  -2.5781
 ABZ  C2    C   CR56  0   0.021   0.3930  -0.3412  -3.6738
 ABZ  N10   N   NR15  0  -0.678   0.8728  -2.3013  -4.6375
 ABZ  C3    C   CR56  0   0.364  -0.1619  -1.5000  -4.2560
 ABZ  C4    C   CR16  0  -0.327  -1.5385  -1.6816  -4.3646
 ABZ  C5    C   CR16  0  -0.238  -2.3508  -0.6818  -3.8755
 ABZ  C6    C   CR6   0  -0.168  -1.7990   0.4718  -3.2944
 ABZ  C25   C   CR15  0  -0.434   1.8127  -0.4927  -3.7240
 ABZ  C8    C   CR6   0   0.409   0.7070   1.6525  -1.1870
 ABZ  N1    N   N     0  -0.467  -0.0580   0.9449  -0.3735
 ABZ  C9    C   CR6   0   0.611   0.4336   0.7954   0.8611
 ABZ  N5    N   NH1   0  -0.766  -0.3656   0.0667   1.6875
 ABZ  N2    N   N     0  -0.506   1.5783   1.2833   1.2973
 ABZ  C10   C   CR6   0   0.587   2.2693   1.9823   0.3898
 ABZ  N4    N   NH2   0  -0.811   3.4355   2.4994   0.7669
 ABZ  N3    N   N     0  -0.483   1.8728   2.1916  -0.8740
 ABZ  C11   C   CR6   0   0.386  -0.2414  -0.2771   3.0195
 ABZ  C12   C   CR16  0  -0.300   0.8235   0.0966   3.8479
 ABZ  C13   C   CR16  0  -0.230   0.8373  -0.2973   5.1724
 ABZ  C14   C   CR6   0  -0.018  -0.1969  -1.0675   5.7014
 ABZ  C15   C   CR16  0  -0.229  -1.2593  -1.4463   4.8774
 ABZ  C16   C   CR16  0  -0.344  -1.2772  -1.0560   3.5579
 ABZ  C17   C   CSP   0   0.049  -0.1707  -1.4634   7.0680
 ABZ  N6    N   NS    0  -0.262  -0.1530  -1.7783   8.1774
 ABZ  C26   C   CR15  0  -0.018   2.0539  -1.6989  -4.3187
 ABZ  CL    CL  CL    0  -0.148  -2.9200   1.6654  -2.6982
 ABZ  H71   H   HCH2  0   0.291  -0.5219   2.7216  -2.5218
 ABZ  H72   H   HCH2  0   0.279   1.0193   2.2447  -3.1987
 ABZ  H10   H   HNR5  0   0.413   0.7850  -3.1933  -5.0953
 ABZ  H4    H   HCR6  0   0.270  -1.9640  -2.5698  -4.8126
 ABZ  H5    H   HCR6  0   0.271  -3.4254  -0.7853  -3.9367
 ABZ  H25   H   HCR5  0   0.246   2.5603   0.1953  -3.3622
 ABZ  HN5   H   HNH1  0   0.417  -1.2039  -0.2603   1.2289
 ABZ  HN41  H   HNH2  0   0.409   3.7574   2.3997   1.7139
 ABZ  HN42  H   HNH2  0   0.408   3.9741   3.0584   0.1288
 ABZ  H12   H   HCR6  0   0.302   1.6354   0.6887   3.4609
 ABZ  H13   H   HCR6  0   0.281   1.6651   0.0014   5.8014
 ABZ  H15   H   HCR6  0   0.282  -2.0700  -2.0443   5.2706
 ABZ  H16   H   HCR6  0   0.285  -2.1052  -1.3584   2.9286
 ABZ  H26   H   HCR5  0   0.285   2.9916  -2.1822  -4.5404

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
 ABZ  C1   C7    single    1.498  0.020  1.498
 ABZ  C1   C2    aromatic  1.405  0.020  1.405
 ABZ  C1   C6    aromatic  1.381  0.020  1.381
 ABZ  C7   C8    single    1.503  0.020  1.503
 ABZ  C7   H71   single    0.970  0.020  1.090
 ABZ  C7   H72   single    0.970  0.020  1.090
 ABZ  C2   C3    aromatic  1.410  0.020  1.410
 ABZ  C2   C25   aromatic  1.429  0.020  1.429
 ABZ  N10  C3    aromatic  1.363  0.020  1.363
 ABZ  N10  C26   aromatic  1.364  0.020  1.364
 ABZ  N10  H10   single    0.860  0.020  1.020
 ABZ  C3   C4    aromatic  1.393  0.020  1.393
 ABZ  C4   C5    aromatic  1.378  0.020  1.378
 ABZ  C4   H4    single    0.930  0.020  1.080
 ABZ  C5   C6    aromatic  1.405  0.020  1.405
 ABZ  C5   H5    single    0.930  0.020  1.080
 ABZ  C6   CL    single    1.743  0.020  1.743
 ABZ  C25  C26   aromatic  1.366  0.020  1.366
 ABZ  C25  H25   single    0.930  0.020  1.080
 ABZ  C8   N1    aromatic  1.322  0.020  1.322
 ABZ  C8   N3    aromatic  1.322  0.020  1.322
 ABZ  N1   C9    aromatic  1.337  0.020  1.337
 ABZ  C9   N5    single    1.361  0.020  1.361
 ABZ  C9   N2    aromatic  1.319  0.020  1.319
 ABZ  N5   C11   single    1.381  0.020  1.381
 ABZ  N5   HN5   single    0.860  0.020  1.020
 ABZ  N2   C10   aromatic  1.338  0.020  1.338
 ABZ  C10  N4    single    1.330  0.020  1.330
 ABZ  C10  N3    aromatic  1.341  0.020  1.341
 ABZ  N4   HN41  single    0.860  0.020  1.020
 ABZ  N4   HN42  single    0.860  0.020  1.020
 ABZ  C11  C12   aromatic  1.400  0.020  1.400
 ABZ  C11  C16   aromatic  1.403  0.020  1.403
 ABZ  C12  C13   aromatic  1.382  0.020  1.382
 ABZ  C12  H12   single    0.930  0.020  1.080
 ABZ  C13  C14   aromatic  1.394  0.020  1.394
 ABZ  C13  H13   single    0.930  0.020  1.080
 ABZ  C14  C15   aromatic  1.397  0.020  1.397
 ABZ  C14  C17   single    1.423  0.020  1.423
 ABZ  C15  C16   aromatic  1.376  0.020  1.376
 ABZ  C15  H15   single    0.930  0.020  1.080
 ABZ  C16  H16   single    0.930  0.020  1.080
 ABZ  C17  N6    triple    1.153  0.020  1.153
 ABZ  C26  H26   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
 ABZ  C6    C1   C2    116.44  3.000
 ABZ  C6    C1   C7    124.72  3.000
 ABZ  C2    C1   C7    118.84  3.000
 ABZ  H72   C7   H71   106.52  3.000
 ABZ  H72   C7   C8    108.58  3.000
 ABZ  H71   C7   C8    107.39  3.000
 ABZ  H72   C7   C1    110.36  3.000
 ABZ  H71   C7   C1    111.03  3.000
 ABZ  C8    C7   C1    112.71  3.000
 ABZ  C25   C2   C3    106.82  3.000
 ABZ  C25   C2   C1    132.62  3.000
 ABZ  C3    C2   C1    120.56  3.000
 ABZ  H10   N10  C26   124.99  3.000
 ABZ  H10   N10  C3    125.60  3.000
 ABZ  C26   N10  C3    109.41  3.000
 ABZ  C4    C3   N10   130.67  3.000
 ABZ  C4    C3   C2    121.88  3.000
 ABZ  N10   C3   C2    107.45  3.000
 ABZ  H4    C4   C5    120.72  3.000
 ABZ  H4    C4   C3    121.87  3.000
 ABZ  C5    C4   C3    117.41  3.000
 ABZ  H5    C5   C6    119.50  3.000
 ABZ  H5    C5   C4    119.75  3.000
 ABZ  C6    C5   C4    120.75  3.000
 ABZ  CL    C6   C5    116.83  3.000
 ABZ  CL    C6   C1    120.21  3.000
 ABZ  C5    C6   C1    122.96  3.000
 ABZ  H25   C25  C26   125.93  3.000
 ABZ  H25   C25  C2    127.55  3.000
 ABZ  C26   C25  C2    106.52  3.000
 ABZ  N3    C8   N1    125.65  3.000
 ABZ  N3    C8   C7    117.05  3.000
 ABZ  N1    C8   C7    117.28  3.000
 ABZ  C9    N1   C8    114.53  3.000
 ABZ  N2    C9   N5    120.46  3.000
 ABZ  N2    C9   N1    125.68  3.000
 ABZ  N5    C9   N1    113.86  3.000
 ABZ  HN5   N5   C11   115.59  3.000
 ABZ  HN5   N5   C9    112.64  3.000
 ABZ  C11   N5   C9    131.75  3.000
 ABZ  C10   N2   C9    114.67  3.000
 ABZ  N3    C10  N4    117.75  3.000
 ABZ  N3    C10  N2    124.62  3.000
 ABZ  N4    C10  N2    117.62  3.000
 ABZ  HN42  N4   HN41  118.81  3.000
 ABZ  HN42  N4   C10   120.40  3.000
 ABZ  HN41  N4   C10   120.61  3.000
 ABZ  C10   N3   C8    114.85  3.000
 ABZ  C16   C11  C12   118.85  3.000
 ABZ  C16   C11  N5    116.22  3.000
 ABZ  C12   C11  N5    124.93  3.000
 ABZ  H12   C12  C13   119.58  3.000
 ABZ  H12   C12  C11   120.50  3.000
 ABZ  C13   C12  C11   119.91  3.000
 ABZ  H13   C13  C14   119.98  3.000
 ABZ  H13   C13  C12   119.09  3.000
 ABZ  C14   C13  C12   120.93  3.000
 ABZ  C17   C14  C15   120.34  3.000
 ABZ  C17   C14  C13   120.31  3.000
 ABZ  C15   C14  C13   119.36  3.000
 ABZ  H15   C15  C16   119.72  3.000
 ABZ  H15   C15  C14   120.37  3.000
 ABZ  C16   C15  C14   119.91  3.000
 ABZ  H16   C16  C15   119.20  3.000
 ABZ  H16   C16  C11   119.75  3.000
 ABZ  C15   C16  C11   121.05  3.000
 ABZ  N6    C17  C14   180.00  3.000
 ABZ  H26   C26  C25   129.71  3.000
 ABZ  H26   C26  N10   120.49  3.000
 ABZ  C25   C26  N10   109.81  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
 ABZ  CONST_01  N10   C3   C2   C1    180.00   0.0  0
 ABZ  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 ABZ  CONST_03  C26   C25  C2   C1    180.00   0.0  0
 ABZ  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 ABZ  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 ABZ  CONST_06  C26   N10  C3   C2      0.00   0.0  0
 ABZ  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 ABZ  CONST_08  N10   C26  C25  C2      0.00   0.0  0
 ABZ  CONST_09  C25   C2   C3   N10     0.00   0.0  0
 ABZ  CONST_10  C5    C4   C3   N10   180.00   0.0  0
 ABZ  CONST_11  C6    C1   C2   C3      0.00   0.0  0
 ABZ  CONST_12  C26   C25  C2   C3      0.00   0.0  0
 ABZ  CONST_13  C25   C26  N10  C3      0.00   0.0  0
 ABZ  CONST_14  C6    C5   C4   C3      0.00   0.0  0
 ABZ  CONST_15  C25   C2   C3   C4    180.00   0.0  0
 ABZ  CONST_16  C26   N10  C3   C4    180.00   0.0  0
 ABZ  CONST_17  C25   C2   C1   C6    180.00   0.0  0
 ABZ  CONST_18  N2    C9   N1   C8      0.00   0.0  0
 ABZ  CONST_19  N2    C10  N3   C8      0.00   0.0  0
 ABZ  CONST_20  C10   N3   C8   N1      0.00   0.0  0
 ABZ  CONST_21  C10   N2   C9   N1      0.00   0.0  0
 ABZ  CONST_22  N3    C8   N1   C9      0.00   0.0  0
 ABZ  CONST_23  N3    C10  N2   C9      0.00   0.0  0
 ABZ  CONST_24  C14   C13  C12  C11     0.00   0.0  0
 ABZ  CONST_25  C14   C15  C16  C11     0.00   0.0  0
 ABZ  CONST_26  C15   C16  C11  C12     0.00   0.0  0
 ABZ  CONST_27  C15   C14  C13  C12     0.00   0.0  0
 ABZ  CONST_28  C16   C11  C12  C13     0.00   0.0  0
 ABZ  CONST_29  C16   C15  C14  C13     0.00   0.0  0
 ABZ  CONST_30  C3    C2   C1   C7    180.00   0.0  0
 ABZ  CONST_31  C25   C2   C1   C7      0.00   0.0  0
 ABZ  CONST_32  C5    C6   C1   C7    180.00   0.0  0
 ABZ  CONST_33  C9    N1   C8   C7    180.00   0.0  0
 ABZ  CONST_34  C10   N3   C8   C7    180.00   0.0  0
 ABZ  CONST_35  CL    C6   C1   C2    180.00   0.0  0
 ABZ  CONST_36  CL    C6   C5   C4    180.00   0.0  0
 ABZ  CONST_37  N5    C9   N1   C8    180.00   0.0  0
 ABZ  CONST_38  N4    C10  N3   C8    180.00   0.0  0
 ABZ  CONST_39  N4    C10  N2   C9    180.00   0.0  0
 ABZ  CONST_40  C10   N2   C9   N5    180.00   0.0  0
 ABZ  CONST_41  C13   C12  C11  N5    180.00   0.0  0
 ABZ  CONST_42  C15   C16  C11  N5    180.00   0.0  0
 ABZ  CONST_43  C17   C14  C13  C12   180.00   0.0  0
 ABZ  CONST_44  C17   C14  C15  C16   180.00   0.0  0
 ABZ  CONST_45  H25   C25  C2   C1      0.00   0.0  0
 ABZ  CONST_46  H5    C5   C6   C1    180.00   0.0  0
 ABZ  CONST_47  H10   N10  C3   C2    180.00   0.0  0
 ABZ  CONST_48  H4    C4   C3   C2    180.00   0.0  0
 ABZ  CONST_49  H26   C26  C25  C2    180.00   0.0  0
 ABZ  CONST_50  H13   C13  C12  C11   180.00   0.0  0
 ABZ  CONST_51  H15   C15  C16  C11   180.00   0.0  0
 ABZ  CONST_52  H16   C16  C11  C12   180.00   0.0  0
 ABZ  CONST_53  H12   C12  C13  C14   180.00   0.0  0
 ABZ  CONST_54  HN41  N4   C10  N2      0.00   0.0  0
 ABZ  CONST_55  HN42  N4   C10  N2    180.00   0.0  0
 ABZ  Var_01    N1    C8   C7   C1    -42.30  30.0  2
 ABZ  Var_02    C8    C7   C1   C2    -76.82  30.0  2
 ABZ  Var_03    C11   N5   C9   N1   -177.96  30.0  2
 ABZ  Var_04    C12   C11  N5   C9      0.28  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
 ABZ  plan-1  C7    0.020
 ABZ  plan-1  C8    0.020
 ABZ  plan-1  N1    0.020
 ABZ  plan-1  C9    0.020
 ABZ  plan-1  N5    0.020
 ABZ  plan-1  N2    0.020
 ABZ  plan-1  C10   0.020
 ABZ  plan-1  N4    0.020
 ABZ  plan-1  N3    0.020
 ABZ  plan-2  N5    0.020
 ABZ  plan-2  C11   0.020
 ABZ  plan-2  C12   0.020
 ABZ  plan-2  C13   0.020
 ABZ  plan-2  C14   0.020
 ABZ  plan-2  C15   0.020
 ABZ  plan-2  C16   0.020
 ABZ  plan-2  C17   0.020
 ABZ  plan-2  N6    0.020
 ABZ  plan-2  H12   0.020
 ABZ  plan-2  H13   0.020
 ABZ  plan-2  H15   0.020
 ABZ  plan-2  H16   0.020
 ABZ  plan-3  C1    0.020
 ABZ  plan-3  C7    0.020
 ABZ  plan-3  C2    0.020
 ABZ  plan-3  N10   0.020
 ABZ  plan-3  C3    0.020
 ABZ  plan-3  C4    0.020
 ABZ  plan-3  C5    0.020
 ABZ  plan-3  C6    0.020
 ABZ  plan-3  C25   0.020
 ABZ  plan-3  C26   0.020
 ABZ  plan-3  CL    0.020
 ABZ  plan-3  H10   0.020
 ABZ  plan-3  H4    0.020
 ABZ  plan-3  H5    0.020
 ABZ  plan-3  H25   0.020
 ABZ  plan-3  H26   0.020
 ABZ  plan-4  C10   0.020
 ABZ  plan-4  N4    0.020
 ABZ  plan-4  HN41  0.020
 ABZ  plan-4  HN42  0.020

