# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:14:44 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: {[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1c2cnnc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2
#
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
 IHA  IHA  '{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid'  ligand  50  32  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IHA
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
 IHA  O27  O  OC    -1  -0.622  -9.1565   2.8618  -1.8218
 IHA  C25  C  C      0   0.384  -8.3926   2.5410  -0.8904
 IHA  O26  O  O      0  -0.592  -8.5668   2.6906   0.3272
 IHA  C24  C  CH2    0  -0.333  -7.0921   1.8714  -1.3662
 IHA  O23  O  O2     0  -0.465  -6.2363   1.6097  -0.2699
 IHA  C22  C  CR6    0   0.397  -5.1225   0.8850  -0.4685
 IHA  C21  C  CR16   0  -0.432  -4.4340   0.4923   0.6748
 IHA  C28  C  CR16   0  -0.386  -4.6352   0.5326  -1.7385
 IHA  C29  C  CR16   0  -0.267  -3.4724  -0.2083  -1.8728
 IHA  C30  C  CR56   0  -0.260  -2.7927  -0.6019  -0.7317
 IHA  C20  C  CR56   0   0.367  -3.2672  -0.2502   0.5429
 IHA  N19  N  N      0  -0.411  -2.4909  -0.6998   1.5897
 IHA  S31  S  S2     0   0.208  -1.3376  -1.5299  -0.5700
 IHA  C18  C  CR5    0   0.078  -1.4833  -1.3674   1.1621
 IHA  C17  C  CH2    0  -0.364  -0.4875  -2.0607   2.0386
 IHA  N16  N  NH1    0  -0.669   0.7955  -2.1844   1.4060
 IHA  C15  C  CR6    0   0.612   1.6094  -1.1274   1.2047
 IHA  N14  N  N      0  -0.321   1.1336   0.0806   1.4998
 IHA  N13  N  N      0  -0.209   1.9152   1.1153   1.2975
 IHA  C12  C  CR16   0  -0.130   3.1226   0.9420   0.8163
 IHA  N32  N  N      0  -0.419   2.8243  -1.3860   0.7012
 IHA  C11  C  CR6    0   0.251   3.5964  -0.3450   0.5042
 IHA  C10  C  CR6    0  -0.222   4.9523  -0.5493  -0.0412
 IHA  C3   C  CR6    0   0.403   5.8942  -1.3049   0.6671
 IHA  O2   O  O2     0  -0.459   5.4870  -1.7886   1.8486
 IHA  C1   C  CH3    0  -0.438   6.4031  -2.5241   2.6378
 IHA  C7   C  CR6    0   0.405   5.2998   0.0154  -1.2733
 IHA  O8   O  O2     0  -0.466   4.3289   0.7117  -1.8846
 IHA  C9   C  CH3    0  -0.438   4.5963   1.2985  -3.1454
 IHA  C6   C  CR16   0  -0.407   6.5766  -0.1728  -1.7983
 IHA  C5   C  CR16   0  -0.225   7.4902  -0.9249  -1.0775
 IHA  C4   C  CR16   0  -0.411   7.1729  -1.4942   0.1455
 IHA  H2   H  HCH2   0   0.229  -7.3450   0.9398  -1.8879
 IHA  H3   H  HCH2   0   0.227  -6.6003   2.5245  -2.0969
 IHA  H4   H  HCR6   0   0.265  -4.8045   0.7570   1.6572
 IHA  H5   H  HCR6   0   0.281  -5.1554   0.8339  -2.6368
 IHA  H6   H  HCR6   0   0.276  -3.1122  -0.4678  -2.8591
 IHA  H7   H  HCH2   0   0.278  -0.4408  -1.5434   2.9997
 IHA  H8   H  HCH2   0   0.307  -0.8477  -3.0726   2.2304
 IHA  H9   H  HNH1   0   0.410   1.2102  -3.0984   1.3330
 IHA  H10  H  HCR6   0   0.280   3.7317   1.8251   0.6817
 IHA  H11  H  HCH3   0   0.262   5.8804  -2.7758   3.5569
 IHA  H12  H  HCH3   0   0.233   6.7135  -3.4473   2.1433
 IHA  H13  H  HCH3   0   0.232   7.2910  -1.9387   2.8873
 IHA  H14  H  HCH3   0   0.263   3.6789   1.7939  -3.4520
 IHA  H15  H  HCH3   0   0.233   5.3964   2.0397  -3.0858
 IHA  H16  H  HCH3   0   0.233   4.8602   0.5485  -3.8946
 IHA  H17  H  HCR6   0   0.282   6.8639   0.2479  -2.7509
 IHA  H18  H  HCR6   0   0.269   8.4834  -1.0719  -1.4813
 IHA  H19  H  HCR6   0   0.282   7.9189  -2.0717   0.6722

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
 IHA  C17  N16  single    1.436  0.020  1.436
 IHA  C17  C18  single    1.497  0.020  1.497
 IHA  N16  C15  single    1.349  0.020  1.349
 IHA  C18  N19  aromatic  1.282  0.020  1.282
 IHA  C18  S31  aromatic  1.746  0.020  1.746
 IHA  N19  C20  aromatic  1.379  0.020  1.379
 IHA  S31  C30  aromatic  1.733  0.020  1.733
 IHA  C15  N14  aromatic  1.332  0.020  1.332
 IHA  C15  N32  aromatic  1.340  0.020  1.340
 IHA  C20  C30  aromatic  1.405  0.020  1.405
 IHA  C20  C21  aromatic  1.389  0.020  1.389
 IHA  N14  N13  aromatic  1.312  0.020  1.312
 IHA  C30  C29  aromatic  1.385  0.020  1.385
 IHA  C21  C22  aromatic  1.391  0.020  1.391
 IHA  N32  C11  aromatic  1.311  0.020  1.311
 IHA  C29  C28  aromatic  1.385  0.020  1.385
 IHA  C22  C28  aromatic  1.405  0.020  1.405
 IHA  C22  O23  single    1.344  0.020  1.344
 IHA  N13  C12  aromatic  1.311  0.020  1.311
 IHA  C11  C12  aromatic  1.406  0.020  1.406
 IHA  C11  C10  single    1.476  0.020  1.476
 IHA  O23  C24  single    1.415  0.020  1.415
 IHA  C24  C25  single    1.538  0.020  1.538
 IHA  O26  C25  deloc     1.239  0.020  1.239
 IHA  C25  O27  deloc     1.247  0.020  1.247
 IHA  O2   C3   single    1.340  0.020  1.340
 IHA  O2   C1   single    1.415  0.020  1.415
 IHA  C10  C3   aromatic  1.400  0.020  1.400
 IHA  C10  C7   aromatic  1.399  0.020  1.399
 IHA  O8   C7   single    1.342  0.020  1.342
 IHA  O8   C9   single    1.416  0.020  1.416
 IHA  C3   C4   aromatic  1.394  0.020  1.394
 IHA  C7   C6   aromatic  1.393  0.020  1.393
 IHA  C4   C5   aromatic  1.386  0.020  1.386
 IHA  C6   C5   aromatic  1.386  0.020  1.386
 IHA  C24  H2   single    0.970  0.020  1.090
 IHA  C24  H3   single    0.970  0.020  1.090
 IHA  C21  H4   single    0.930  0.020  1.080
 IHA  C28  H5   single    0.930  0.020  1.080
 IHA  C29  H6   single    0.930  0.020  1.080
 IHA  C17  H7   single    0.970  0.020  1.090
 IHA  C17  H8   single    0.970  0.020  1.090
 IHA  N16  H9   single    0.860  0.020  1.020
 IHA  C12  H10  single    0.930  0.020  1.080
 IHA  C1   H11  single    0.970  0.020  1.090
 IHA  C1   H12  single    0.970  0.020  1.090
 IHA  C1   H13  single    0.970  0.020  1.090
 IHA  C9   H14  single    0.970  0.020  1.090
 IHA  C9   H15  single    0.970  0.020  1.090
 IHA  C9   H16  single    0.970  0.020  1.090
 IHA  C6   H17  single    0.930  0.020  1.080
 IHA  C5   H18  single    0.930  0.020  1.080
 IHA  C4   H19  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
 IHA  C24  C25  O26  118.39  3.000
 IHA  O26  C25  O27  128.10  3.000
 IHA  C24  C25  O27  113.51  3.000
 IHA  H3   C24  H2   106.99  3.000
 IHA  H3   C24  O23  110.80  3.000
 IHA  H2   C24  O23  110.53  3.000
 IHA  H3   C24  C25  109.03  3.000
 IHA  H2   C24  C25  108.77  3.000
 IHA  O23  C24  C25  110.62  3.000
 IHA  C22  O23  C24  119.11  3.000
 IHA  C28  C22  C21  120.02  3.000
 IHA  C28  C22  O23  123.80  3.000
 IHA  C21  C22  O23  116.17  3.000
 IHA  H4   C21  C20  120.28  3.000
 IHA  H4   C21  C22  120.49  3.000
 IHA  C20  C21  C22  119.24  3.000
 IHA  H5   C28  C29  118.19  3.000
 IHA  H5   C28  C22  120.95  3.000
 IHA  C29  C28  C22  120.85  3.000
 IHA  H6   C29  C30  121.30  3.000
 IHA  H6   C29  C28  119.75  3.000
 IHA  C30  C29  C28  118.94  3.000
 IHA  S31  C30  C20  109.45  3.000
 IHA  C20  C30  C29  120.70  3.000
 IHA  S31  C30  C29  129.85  3.000
 IHA  N19  C20  C30  114.65  3.000
 IHA  C30  C20  C21  120.24  3.000
 IHA  N19  C20  C21  125.11  3.000
 IHA  C18  N19  C20  111.05  3.000
 IHA  C18  S31  C30   88.43  3.000
 IHA  C17  C18  S31  118.84  3.000
 IHA  S31  C18  N19  116.42  3.000
 IHA  C17  C18  N19  124.66  3.000
 IHA  H8   C17  H7   107.38  3.000
 IHA  H8   C17  N16  107.01  3.000
 IHA  H7   C17  N16  112.97  3.000
 IHA  H8   C17  C18  108.23  3.000
 IHA  H7   C17  C18  108.92  3.000
 IHA  N16  C17  C18  112.10  3.000
 IHA  H9   N16  C15  116.88  3.000
 IHA  H9   N16  C17  118.58  3.000
 IHA  C15  N16  C17  122.50  3.000
 IHA  N32  C15  N14  125.61  3.000
 IHA  N32  C15  N16  116.86  3.000
 IHA  N14  C15  N16  117.52  3.000
 IHA  N13  N14  C15  117.92  3.000
 IHA  C12  N13  N14  120.05  3.000
 IHA  H10  C12  C11  122.01  3.000
 IHA  H10  C12  N13  117.16  3.000
 IHA  C11  C12  N13  120.83  3.000
 IHA  C11  N32  C15  115.92  3.000
 IHA  C10  C11  N32  119.13  3.000
 IHA  C10  C11  C12  121.21  3.000
 IHA  N32  C11  C12  119.66  3.000
 IHA  C7   C10  C3   119.75  3.000
 IHA  C7   C10  C11  119.86  3.000
 IHA  C3   C10  C11  120.39  3.000
 IHA  C4   C3   O2   124.03  3.000
 IHA  C4   C3   C10  120.08  3.000
 IHA  O2   C3   C10  115.88  3.000
 IHA  C1   O2   C3   118.86  3.000
 IHA  H13  C1   H12  108.98  3.000
 IHA  H13  C1   H11  108.78  3.000
 IHA  H12  C1   H11  108.89  3.000
 IHA  H13  C1   O2   112.02  3.000
 IHA  H12  C1   O2   111.76  3.000
 IHA  H11  C1   O2   106.30  3.000
 IHA  C6   C7   O8   124.15  3.000
 IHA  C6   C7   C10  120.33  3.000
 IHA  O8   C7   C10  115.52  3.000
 IHA  C9   O8   C7   118.94  3.000
 IHA  H16  C9   H15  109.05  3.000
 IHA  H16  C9   H14  108.87  3.000
 IHA  H15  C9   H14  108.93  3.000
 IHA  H16  C9   O8   111.82  3.000
 IHA  H15  C9   O8   111.77  3.000
 IHA  H14  C9   O8   106.30  3.000
 IHA  H17  C6   C5   119.65  3.000
 IHA  H17  C6   C7   121.56  3.000
 IHA  C5   C6   C7   118.79  3.000
 IHA  H18  C5   C4   118.92  3.000
 IHA  H18  C5   C6   119.00  3.000
 IHA  C4   C5   C6   122.08  3.000
 IHA  H19  C4   C5   119.46  3.000
 IHA  H19  C4   C3   121.56  3.000
 IHA  C5   C4   C3   118.98  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
 IHA  CONST_01  N19  C20  C21  C22   180.00   0.0  0
 IHA  CONST_02  C30  C20  C21  C22     0.00   0.0  0
 IHA  CONST_03  C30  C29  C28  C22     0.00   0.0  0
 IHA  CONST_04  C18  N19  C20  C21   180.00   0.0  0
 IHA  CONST_05  S31  C30  C20  C21   180.00   0.0  0
 IHA  CONST_06  C29  C30  C20  C21     0.00   0.0  0
 IHA  CONST_07  C29  C28  C22  C21     0.00   0.0  0
 IHA  CONST_08  S31  C30  C29  C28   180.00   0.0  0
 IHA  CONST_09  C20  C30  C29  C28     0.00   0.0  0
 IHA  CONST_10  C20  C21  C22  C28     0.00   0.0  0
 IHA  CONST_11  C18  S31  C30  C29   180.00   0.0  0
 IHA  CONST_12  N19  C20  C30  C29   180.00   0.0  0
 IHA  CONST_13  N19  C18  S31  C30     0.00   0.0  0
 IHA  CONST_14  C18  N19  C20  C30     0.00   0.0  0
 IHA  CONST_15  S31  C18  N19  C20     0.00   0.0  0
 IHA  CONST_16  C18  S31  C30  C20     0.00   0.0  0
 IHA  CONST_17  S31  C30  C20  N19     0.00   0.0  0
 IHA  CONST_18  C12  N13  N14  C15     0.00   0.0  0
 IHA  CONST_19  C12  C11  N32  C15     0.00   0.0  0
 IHA  CONST_20  C10  C11  N32  C15   180.00   0.0  0
 IHA  CONST_21  C11  N32  C15  N14     0.00   0.0  0
 IHA  CONST_22  C11  C12  N13  N14     0.00   0.0  0
 IHA  CONST_23  N32  C15  N14  N13     0.00   0.0  0
 IHA  CONST_24  N32  C11  C12  N13     0.00   0.0  0
 IHA  CONST_25  C10  C11  C12  N13   180.00   0.0  0
 IHA  CONST_30  C4   C3   C10  C11   180.00   0.0  0
 IHA  CONST_31  C6   C7   C10  C11   180.00   0.0  0
 IHA  CONST_32  C5   C4   C3   C10     0.00   0.0  0
 IHA  CONST_33  C5   C6   C7   C10     0.00   0.0  0
 IHA  CONST_34  C6   C7   C10  C3      0.00   0.0  0
 IHA  CONST_35  C6   C5   C4   C3      0.00   0.0  0
 IHA  CONST_36  C4   C3   C10  C7      0.00   0.0  0
 IHA  CONST_37  C4   C5   C6   C7      0.00   0.0  0
 IHA  CONST_38  C20  C21  C22  O23   180.00   0.0  0
 IHA  CONST_39  C29  C28  C22  O23   180.00   0.0  0
 IHA  CONST_40  C17  C18  S31  C30   180.00   0.0  0
 IHA  CONST_41  C17  C18  N19  C20   180.00   0.0  0
 IHA  CONST_42  N13  N14  C15  N16   180.00   0.0  0
 IHA  CONST_43  C11  N32  C15  N16   180.00   0.0  0
 IHA  CONST_44  O2   C3   C10  C11     0.00   0.0  0
 IHA  CONST_45  O8   C7   C10  C11     0.00   0.0  0
 IHA  CONST_46  O8   C7   C10  C3    180.00   0.0  0
 IHA  CONST_47  C7   C10  C3   O2    180.00   0.0  0
 IHA  CONST_48  C5   C4   C3   O2    180.00   0.0  0
 IHA  CONST_49  C5   C6   C7   O8    180.00   0.0  0
 IHA  CONST_50  H6   C29  C28  C22   180.00   0.0  0
 IHA  CONST_51  H5   C28  C22  C21   180.00   0.0  0
 IHA  CONST_52  H4   C21  C22  C28   180.00   0.0  0
 IHA  CONST_53  H10  C12  N13  N14   180.00   0.0  0
 IHA  CONST_54  H19  C4   C3   C10   180.00   0.0  0
 IHA  CONST_55  H17  C6   C7   C10   180.00   0.0  0
 IHA  CONST_56  H18  C5   C4   C3    180.00   0.0  0
 IHA  CONST_57  N14  C15  N16  C17     0.00   0.0  0
 IHA  CONST_58  N32  C15  N16  C17   180.00   0.0  0
 IHA  CONST_59  H9   N16  C15  N14   180.00   0.0  0
 IHA  Var_01    C21  C22  O23  C24  -170.58  30.0  1
 IHA  Var_02    N16  C17  C18  N19  -153.17  30.0  1
 IHA  Var_03    C15  N16  C17  C18    71.26  30.0  3
 IHA  Var_04    C4   C3   O2   C1      0.90  30.0  2
 IHA  Var_05    C6   C7   O8   C9      0.14  30.0  2
 IHA  Var_06    H2   C24  O23  C22    51.64  30.0  3
 IHA  Var_07    H11  C1   O2   C3    177.53  30.0  3
 IHA  Var_08    H14  C9   O8   C7    179.32  30.0  3
 IHA  Var_09    O23  C24  C25  O27   176.33  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
 IHA  plan-1  N16  0.020
 IHA  plan-1  C15  0.020
 IHA  plan-1  N14  0.020
 IHA  plan-1  N13  0.020
 IHA  plan-1  C12  0.020
 IHA  plan-1  N32  0.020
 IHA  plan-1  C11  0.020
 IHA  plan-1  C10  0.020
 IHA  plan-1  H10  0.020
 IHA  plan-2  C11  0.020
 IHA  plan-2  C10  0.020
 IHA  plan-2  C3   0.020
 IHA  plan-2  O2   0.020
 IHA  plan-2  C7   0.020
 IHA  plan-2  O8   0.020
 IHA  plan-2  C6   0.020
 IHA  plan-2  C5   0.020
 IHA  plan-2  C4   0.020
 IHA  plan-2  H17  0.020
 IHA  plan-2  H18  0.020
 IHA  plan-2  H19  0.020
 IHA  plan-3  O23  0.020
 IHA  plan-3  C22  0.020
 IHA  plan-3  C21  0.020
 IHA  plan-3  C28  0.020
 IHA  plan-3  C29  0.020
 IHA  plan-3  C30  0.020
 IHA  plan-3  C20  0.020
 IHA  plan-3  N19  0.020
 IHA  plan-3  S31  0.020
 IHA  plan-3  C18  0.020
 IHA  plan-3  C17  0.020
 IHA  plan-3  H4   0.020
 IHA  plan-3  H5   0.020
 IHA  plan-3  H6   0.020
 IHA  plan-4  C17  0.020
 IHA  plan-4  N16  0.020
 IHA  plan-4  C15  0.020
 IHA  plan-4  H9   0.020
 IHA  plan-5  O27  0.020
 IHA  plan-5  C25  0.020
 IHA  plan-5  O26  0.020
 IHA  plan-5  C24  0.020

