# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 10:18:32 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3
#
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
 0MY  0MY  N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide  ligand  42  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0MY
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
 0MY  O2    O   OS    0  -0.643   5.0010   2.3529  -0.3509
 0MY  S1    S   S     0   1.358   3.7672   1.6379  -0.6173
 0MY  O1    O   OS    0  -0.636   3.2679   1.5086  -1.9726
 0MY  C14   C   CR6   0  -0.203   3.8764   0.0142   0.0845
 0MY  C17   C   CR16  0  -0.177   2.9971  -0.9630  -0.3618
 0MY  C18   C   CR6   0  -0.026   3.0290  -2.2001   0.2593
 0MY  CL1   CL  CL    0  -0.106   1.9335  -3.4303  -0.2635
 0MY  C19   C   CR16  0  -0.193   3.9168  -2.4672   1.2908
 0MY  C16   C   CR16  0  -0.248   4.7874  -1.4731   1.7125
 0MY  C15   C   CR16  0  -0.230   4.7717  -0.2209   1.1180
 0MY  N4    N   NC1   0  -0.798   2.5907   2.4155   0.2682
 0MY  C11   C   CR6   0   0.229   1.2930   1.8375   0.2936
 0MY  C10   C   CR16  0  -0.245   0.8750   1.0887   1.3881
 0MY  C9    C   CR16  0  -0.314  -0.3887   0.5246   1.4027
 0MY  C12   C   CR16  0  -0.230   0.4378   2.0102  -0.7874
 0MY  C13   C   CR16  0  -0.321  -0.8156   1.4216  -0.7750
 0MY  C8    C   CR6   0   0.101  -1.2547   0.6707   0.3175
 0MY  C1    C   CR6   0   0.067  -2.5964   0.0562   0.3287
 0MY  C4    C   CR16  0  -0.369  -3.6818   0.7135  -0.2244
 0MY  C6    C   CR56  0  -0.095  -4.9348   0.1011  -0.1885
 0MY  C5    C   CR5   0   0.348  -6.2510   0.4520  -0.6275
 0MY  N3    N   NH2   0  -0.846  -6.6015   1.5873  -1.3228
 0MY  N2    N   N     0  -0.285  -7.1015  -0.4997  -0.3412
 0MY  C7    C   CR56  0   0.420  -5.0941  -1.1676   0.3941
 0MY  N1    N   NR15  0  -0.568  -6.3961  -1.4815   0.2666
 0MY  C3    C   CR16  0  -0.283  -4.0066  -1.8491   0.9543
 0MY  C2    C   CR16  0  -0.314  -2.7842  -1.2224   0.9112
 0MY  H17   H   HCR6  0   0.306   2.3037  -0.7741  -1.1695
 0MY  H19   H   HCR6  0   0.295   3.9314  -3.4407   1.7616
 0MY  H16   H   HCR6  0   0.286   5.4837  -1.6776   2.5139
 0MY  H15   H   HCR6  0   0.292   5.4507   0.5491   1.4570
 0MY  HN4   H   HNC1  0   0.421   2.9443   2.6895   1.1801
 0MY  H10   H   HCR6  0   0.268   1.5377   0.9506   2.2339
 0MY  H9    H   HCR6  0   0.259  -0.7023  -0.0311   2.2772
 0MY  H12   H   HCR6  0   0.268   0.7496   2.6007  -1.6380
 0MY  H13   H   HCR6  0   0.259  -1.4580   1.5415  -1.6382
 0MY  H4    H   HCR6  0   0.256  -3.5639   1.6990  -0.6589
 0MY  HN3   H   HNH2  0   0.383  -6.1039   2.4155  -1.0335
 0MY  HN3A  H   HNH2  0   0.377  -7.5950   1.7627  -1.3384
 0MY  HN1   H   HNR5  0   0.411  -6.8711  -2.3071   0.5880
 0MY  H3    H   HCR6  0   0.270  -4.1166  -2.8296   1.3979
 0MY  H2    H   HCR6  0   0.255  -1.9265  -1.7397   1.3227

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
 0MY  O2   S1    double    1.451  0.020  1.451
 0MY  S1   O1    double    1.450  0.020  1.450
 0MY  S1   C14   single    1.772  0.020  1.772
 0MY  S1   N4    single    1.665  0.020  1.665
 0MY  C14  C17   aromatic  1.388  0.020  1.388
 0MY  C14  C15   aromatic  1.387  0.020  1.387
 0MY  C17  C18   aromatic  1.385  0.020  1.385
 0MY  C18  CL1   single    1.728  0.020  1.728
 0MY  C18  C19   aromatic  1.387  0.020  1.387
 0MY  C19  C16   aromatic  1.387  0.020  1.387
 0MY  C16  C15   aromatic  1.386  0.020  1.386
 0MY  N4   C11   single    1.421  0.020  1.421
 0MY  C11  C10   aromatic  1.390  0.020  1.390
 0MY  C11  C12   aromatic  1.389  0.020  1.389
 0MY  C10  C9    aromatic  1.384  0.020  1.384
 0MY  C9   C8    aromatic  1.396  0.020  1.396
 0MY  C12  C13   aromatic  1.385  0.020  1.385
 0MY  C13  C8    aromatic  1.396  0.020  1.396
 0MY  C8   C1    single    1.476  0.020  1.476
 0MY  C1   C4    aromatic  1.384  0.020  1.384
 0MY  C1   C2    aromatic  1.418  0.020  1.418
 0MY  C4   C6    aromatic  1.395  0.020  1.395
 0MY  C6   C5    aromatic  1.431  0.020  1.431
 0MY  C6   C7    aromatic  1.405  0.020  1.405
 0MY  C5   N3    single    1.377  0.020  1.377
 0MY  C5   N2    aromatic  1.308  0.020  1.308
 0MY  N2   N1    aromatic  1.353  0.020  1.353
 0MY  C7   N1    aromatic  1.345  0.020  1.345
 0MY  C7   C3    aromatic  1.400  0.020  1.400
 0MY  C3   C2    aromatic  1.374  0.020  1.374
 0MY  C17  H17   single    0.930  0.020  1.080
 0MY  C19  H19   single    0.930  0.020  1.080
 0MY  C16  H16   single    0.930  0.020  1.080
 0MY  C15  H15   single    0.930  0.020  1.080
 0MY  N4   HN4   single    0.890  0.020  1.040
 0MY  C10  H10   single    0.930  0.020  1.080
 0MY  C9   H9    single    0.930  0.020  1.080
 0MY  C12  H12   single    0.930  0.020  1.080
 0MY  C13  H13   single    0.930  0.020  1.080
 0MY  C4   H4    single    0.930  0.020  1.080
 0MY  N3   HN3   single    0.890  0.020  1.040
 0MY  N3   HN3A  single    0.890  0.020  1.040
 0MY  N1   HN1   single    0.860  0.020  1.020
 0MY  C3   H3    single    0.930  0.020  1.080
 0MY  C2   H2    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
 0MY  N4    S1   C14  105.12  3.000
 0MY  N4    S1   O1   107.18  3.000
 0MY  C14   S1   O1   108.04  3.000
 0MY  N4    S1   O2   105.85  3.000
 0MY  C14   S1   O2   109.05  3.000
 0MY  O1    S1   O2   120.56  3.000
 0MY  C15   C14  C17  121.93  3.000
 0MY  C15   C14  S1   119.34  3.000
 0MY  C17   C14  S1   118.59  3.000
 0MY  H17   C17  C18  120.40  3.000
 0MY  H17   C17  C14  121.56  3.000
 0MY  C18   C17  C14  118.04  3.000
 0MY  C19   C18  CL1  119.58  3.000
 0MY  C19   C18  C17  121.36  3.000
 0MY  CL1   C18  C17  119.06  3.000
 0MY  H19   C19  C16  120.29  3.000
 0MY  H19   C19  C18  120.38  3.000
 0MY  C16   C19  C18  119.33  3.000
 0MY  H16   C16  C15  119.74  3.000
 0MY  H16   C16  C19  119.60  3.000
 0MY  C15   C16  C19  120.66  3.000
 0MY  H15   C15  C16  120.11  3.000
 0MY  H15   C15  C14  121.21  3.000
 0MY  C16   C15  C14  118.67  3.000
 0MY  HN4   N4   C11  114.31  3.000
 0MY  HN4   N4   S1   110.94  3.000
 0MY  C11   N4   S1   117.70  3.000
 0MY  C12   C11  C10  119.63  3.000
 0MY  C12   C11  N4   119.85  3.000
 0MY  C10   C11  N4   120.51  3.000
 0MY  H10   C10  C9   119.89  3.000
 0MY  H10   C10  C11  119.96  3.000
 0MY  C9    C10  C11  120.15  3.000
 0MY  H9    C9   C8   120.13  3.000
 0MY  H9    C9   C10  118.83  3.000
 0MY  C8    C9   C10  121.04  3.000
 0MY  H12   C12  C13  120.01  3.000
 0MY  H12   C12  C11  120.16  3.000
 0MY  C13   C12  C11  119.83  3.000
 0MY  H13   C13  C8   119.78  3.000
 0MY  H13   C13  C12  118.87  3.000
 0MY  C8    C13  C12  121.34  3.000
 0MY  C1    C8   C13  121.05  3.000
 0MY  C1    C8   C9   120.96  3.000
 0MY  C13   C8   C9   117.99  3.000
 0MY  C2    C1   C4   119.25  3.000
 0MY  C2    C1   C8   119.94  3.000
 0MY  C4    C1   C8   120.80  3.000
 0MY  H4    C4   C6   120.49  3.000
 0MY  H4    C4   C1   120.45  3.000
 0MY  C6    C4   C1   119.05  3.000
 0MY  C7    C6   C5   104.15  3.000
 0MY  C7    C6   C4   120.59  3.000
 0MY  C5    C6   C4   135.27  3.000
 0MY  N2    C5   N3   123.02  3.000
 0MY  N2    C5   C6   110.63  3.000
 0MY  N3    C5   C6   126.25  3.000
 0MY  HN3A  N3   HN3  110.33  3.000
 0MY  HN3A  N3   C5   113.70  3.000
 0MY  HN3   N3   C5   114.00  3.000
 0MY  N1    N2   C5   106.69  3.000
 0MY  C3    C7   N1   132.53  3.000
 0MY  C3    C7   C6   121.15  3.000
 0MY  N1    C7   C6   106.32  3.000
 0MY  HN1   N1   C7   128.21  3.000
 0MY  HN1   N1   N2   119.55  3.000
 0MY  C7    N1   N2   112.20  3.000
 0MY  H3    C3   C2   121.11  3.000
 0MY  H3    C3   C7   121.74  3.000
 0MY  C2    C3   C7   117.15  3.000
 0MY  H2    C2   C3   118.34  3.000
 0MY  H2    C2   C1   118.82  3.000
 0MY  C3    C2   C1   122.82  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
 0MY  CONST_01  C19   C18  C17  C14     0.00   0.0  0
 0MY  CONST_02  C19   C16  C15  C14     0.00   0.0  0
 0MY  CONST_03  C16   C15  C14  C17     0.00   0.0  0
 0MY  CONST_04  C16   C19  C18  C17     0.00   0.0  0
 0MY  CONST_05  C15   C14  C17  C18     0.00   0.0  0
 0MY  CONST_06  C15   C16  C19  C18     0.00   0.0  0
 0MY  CONST_07  C8    C9   C10  C11     0.00   0.0  0
 0MY  CONST_08  C8    C13  C12  C11     0.00   0.0  0
 0MY  CONST_09  C13   C12  C11  C10     0.00   0.0  0
 0MY  CONST_10  C13   C8   C9   C10     0.00   0.0  0
 0MY  CONST_11  C1    C8   C9   C10   180.00   0.0  0
 0MY  CONST_12  C12   C11  C10  C9      0.00   0.0  0
 0MY  CONST_13  C12   C13  C8   C9      0.00   0.0  0
 0MY  CONST_16  C1    C8   C13  C12   180.00   0.0  0
 0MY  CONST_19  C6    C4   C1   C8    180.00   0.0  0
 0MY  CONST_20  C3    C2   C1   C8    180.00   0.0  0
 0MY  CONST_21  C5    C6   C4   C1    180.00   0.0  0
 0MY  CONST_22  C7    C6   C4   C1      0.00   0.0  0
 0MY  CONST_23  C7    C3   C2   C1      0.00   0.0  0
 0MY  CONST_24  C3    C2   C1   C4      0.00   0.0  0
 0MY  CONST_25  N2    C5   C6   C4    180.00   0.0  0
 0MY  CONST_26  N1    C7   C6   C4    180.00   0.0  0
 0MY  CONST_27  C3    C7   C6   C4      0.00   0.0  0
 0MY  CONST_28  C2    C1   C4   C6      0.00   0.0  0
 0MY  CONST_29  N1    N2   C5   C6      0.00   0.0  0
 0MY  CONST_30  N2    N1   C7   C6      0.00   0.0  0
 0MY  CONST_31  C2    C3   C7   C6      0.00   0.0  0
 0MY  CONST_32  N1    C7   C6   C5      0.00   0.0  0
 0MY  CONST_33  C3    C7   C6   C5    180.00   0.0  0
 0MY  CONST_34  C7    N1   N2   C5      0.00   0.0  0
 0MY  CONST_35  C7    C6   C5   N2      0.00   0.0  0
 0MY  CONST_36  C3    C7   N1   N2    180.00   0.0  0
 0MY  CONST_37  C2    C3   C7   N1    180.00   0.0  0
 0MY  CONST_38  C18   C17  C14  S1    180.00   0.0  0
 0MY  CONST_39  C16   C15  C14  S1    180.00   0.0  0
 0MY  CONST_40  CL1   C18  C17  C14   180.00   0.0  0
 0MY  CONST_41  C16   C19  C18  CL1   180.00   0.0  0
 0MY  CONST_42  C9    C10  C11  N4    180.00   0.0  0
 0MY  CONST_43  C13   C12  C11  N4    180.00   0.0  0
 0MY  CONST_44  N3    C5   C6   C4      0.00   0.0  0
 0MY  CONST_45  C7    C6   C5   N3    180.00   0.0  0
 0MY  CONST_46  N1    N2   C5   N3    180.00   0.0  0
 0MY  CONST_47  H16   C16  C15  C14   180.00   0.0  0
 0MY  CONST_48  H15   C15  C14  C17   180.00   0.0  0
 0MY  CONST_49  H19   C19  C18  C17   180.00   0.0  0
 0MY  CONST_50  H17   C17  C18  C19   180.00   0.0  0
 0MY  CONST_51  H9    C9   C10  C11   180.00   0.0  0
 0MY  CONST_52  H13   C13  C12  C11   180.00   0.0  0
 0MY  CONST_53  H12   C12  C11  C10   180.00   0.0  0
 0MY  CONST_54  H10   C10  C11  C12   180.00   0.0  0
 0MY  CONST_55  H4    C4   C1   C8      0.00   0.0  0
 0MY  CONST_56  H2    C2   C1   C8      0.00   0.0  0
 0MY  CONST_57  H3    C3   C2   C1    180.00   0.0  0
 0MY  CONST_58  HN1   N1   C7   C6    180.00   0.0  0
 0MY  CONST_63  HN3A  N3   C5   C6    180.00   0.0  0
 0MY  Var_01    C17   C14  S1   O2   -161.80  30.0  2
 0MY  Var_02    C11   N4   S1   C14   -58.65  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
 0MY  plan-1  S1    0.020
 0MY  plan-1  C14   0.020
 0MY  plan-1  C17   0.020
 0MY  plan-1  C18   0.020
 0MY  plan-1  CL1   0.020
 0MY  plan-1  C19   0.020
 0MY  plan-1  C16   0.020
 0MY  plan-1  C15   0.020
 0MY  plan-1  H17   0.020
 0MY  plan-1  H19   0.020
 0MY  plan-1  H16   0.020
 0MY  plan-1  H15   0.020
 0MY  plan-2  N4    0.020
 0MY  plan-2  C11   0.020
 0MY  plan-2  C10   0.020
 0MY  plan-2  C9    0.020
 0MY  plan-2  C12   0.020
 0MY  plan-2  C13   0.020
 0MY  plan-2  C8    0.020
 0MY  plan-2  C1    0.020
 0MY  plan-2  H10   0.020
 0MY  plan-2  H9    0.020
 0MY  plan-2  H12   0.020
 0MY  plan-2  H13   0.020
 0MY  plan-3  C8    0.020
 0MY  plan-3  C1    0.020
 0MY  plan-3  C4    0.020
 0MY  plan-3  C6    0.020
 0MY  plan-3  C5    0.020
 0MY  plan-3  N3    0.020
 0MY  plan-3  N2    0.020
 0MY  plan-3  C7    0.020
 0MY  plan-3  N1    0.020
 0MY  plan-3  C3    0.020
 0MY  plan-3  C2    0.020
 0MY  plan-3  H4    0.020
 0MY  plan-3  HN1   0.020
 0MY  plan-3  H3    0.020
 0MY  plan-3  H2    0.020
 0MY  plan-4  S1    0.020
 0MY  plan-4  N4    0.020
 0MY  plan-4  C11   0.020
 0MY  plan-4  HN4   0.020
 0MY  plan-5  C5    0.020
 0MY  plan-5  N3    0.020
 0MY  plan-5  HN3   0.020
 0MY  plan-5  HN3A  0.020

