# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:36:07 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: (2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(\C=C(\C#N)n4cncn4)cc23
#
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
 28D  28D  (2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile  ligand  48  30  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_28D
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
 28D  C01   C  C     0   0.197  -4.2948  -1.4235   0.0399
 28D  C02   C  CSP   0   0.089  -4.8294  -2.7441   0.0531
 28D  N03   N  NS    0  -0.243  -5.2777  -3.8057   0.0675
 28D  N04   N  NR5   0  -0.375  -5.1683  -0.4313  -0.4491
 28D  C05   C  CR15  0   0.117  -5.0717   0.2590  -1.5967
 28D  N06   N  N     0  -0.442  -6.0744   1.0928  -1.6942
 28D  C07   C  CR15  0   0.012  -6.7767   0.8651  -0.5597
 28D  N08   N  N     0  -0.250  -6.2662  -0.0519   0.2232
 28D  C09   C  C1    0  -0.212  -3.0273  -1.1903   0.4214
 28D  C10   C  CR6   0   0.113  -2.3220   0.0728   0.5303
 28D  C11   C  CR16  0  -0.299  -2.9760   1.3176   0.7424
 28D  C12   C  CR16  0  -0.272  -2.2816   2.4953   0.8195
 28D  C13   C  CR56  0   0.429  -0.8889   2.4283   0.6827
 28D  N14   N  NR15  0  -0.536   0.0585   3.3834   0.6816
 28D  N15   N  N     0  -0.244   1.2861   2.8846   0.5392
 28D  C16   C  CR5   0   0.213   1.1728   1.5807   0.4434
 28D  C17   C  CR6   0   0.113   2.3503   0.7302   0.2604
 28D  C18   C  CR16  0  -0.469   3.4545   1.2269  -0.4268
 28D  C19   C  CR6   0   0.353   4.5795   0.4262  -0.5965
 28D  O20   O  O2    0  -0.463   5.6900   0.8076  -1.2474
 28D  C21   C  CH3   0  -0.441   5.7436   2.1186  -1.7765
 28D  C22   C  CR6   0   0.173   4.6025  -0.8715  -0.0751
 28D  O23   O  O2    0  -0.480   5.7096  -1.6429  -0.2213
 28D  C24   C  CH3   0  -0.410   5.6973  -2.4729  -1.3767
 28D  C25   C  CR6   0   0.362   3.4893  -1.3635   0.6107
 28D  O26   O  O2    0  -0.462   3.6013  -2.6176   1.0770
 28D  C27   C  CH3   0  -0.443   2.4918  -3.1956   1.7360
 28D  C28   C  CR16  0  -0.505   2.3663  -0.5588   0.7859
 28D  C29   C  CR56  0  -0.072  -0.2073   1.2087   0.5209
 28D  C30   C  CR16  0  -0.388  -0.9371   0.0238   0.4450
 28D  H051  H  HCR5  0   0.319  -4.2684   0.1149  -2.3029
 28D  H071  H  HCR5  0   0.286  -7.6858   1.3891  -0.3075
 28D  H091  H  H     0   0.308  -2.4435  -2.0733   0.6565
 28D  H111  H  HCR6  0   0.267  -4.0455   1.3496   0.8930
 28D  H121  H  HCR6  0   0.285  -2.7907   3.4336   0.9916
 28D  H141  H  HNR5  0   0.426  -0.0654   4.3778   0.7864
 28D  H181  H  HCR6  0   0.277   3.4141   2.2276  -0.8329
 28D  H213  H  HCH3  0   0.263   6.7253   2.2264  -2.2305
 28D  H211  H  HCH3  0   0.230   4.9814   2.2819  -2.5424
 28D  H212  H  HCH3  0   0.231   5.6287   2.8767  -0.9979
 28D  H243  H  HCH3  0   0.238   6.6177  -3.0537  -1.3632
 28D  H241  H  HCH3  0   0.223   4.8487  -3.1601  -1.3720
 28D  H242  H  HCH3  0   0.222   5.6686  -1.8841  -2.2966
 28D  H273  H  HCH3  0   0.232   2.2348  -2.6609   2.6537
 28D  H272  H  HCH3  0   0.228   1.6098  -3.2357   1.0911
 28D  H271  H  HCH3  0   0.265   2.7823  -4.2106   1.9944
 28D  H281  H  HCR6  0   0.272   1.5233  -0.9139   1.3611
 28D  H301  H  HCR6  0   0.262  -0.4429  -0.9277   0.2952

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
 28D  C24  O23   single    1.423  0.020  1.423
 28D  O23  C22   single    1.357  0.020  1.357
 28D  O26  C27   single    1.414  0.020  1.414
 28D  O26  C25   single    1.343  0.020  1.343
 28D  C22  C25   aromatic  1.397  0.020  1.397
 28D  C22  C19   aromatic  1.399  0.020  1.399
 28D  C21  O20   single    1.415  0.020  1.415
 28D  C25  C28   aromatic  1.393  0.020  1.393
 28D  O20  C19   single    1.343  0.020  1.343
 28D  C19  C18   aromatic  1.391  0.020  1.391
 28D  C28  C17   aromatic  1.392  0.020  1.392
 28D  C18  C17   aromatic  1.392  0.020  1.392
 28D  C17  C16   single    1.464  0.020  1.464
 28D  C16  N15   aromatic  1.312  0.020  1.312
 28D  C16  C29   aromatic  1.431  0.020  1.431
 28D  C07  N08   aromatic  1.309  0.020  1.309
 28D  C07  N06   aromatic  1.354  0.020  1.354
 28D  N15  N14   aromatic  1.333  0.020  1.333
 28D  N08  N04   aromatic  1.342  0.020  1.342
 28D  C30  C29   aromatic  1.394  0.020  1.394
 28D  C30  C10   aromatic  1.388  0.020  1.388
 28D  C29  C13   aromatic  1.406  0.020  1.406
 28D  N06  C05   aromatic  1.308  0.020  1.308
 28D  N04  C05   aromatic  1.343  0.020  1.343
 28D  N04  C01   single    1.409  0.020  1.409
 28D  N14  C13   aromatic  1.345  0.020  1.345
 28D  C09  C10   single    1.451  0.020  1.451
 28D  C09  C01   double    1.344  0.020  1.344
 28D  C10  C11   aromatic  1.422  0.020  1.422
 28D  C13  C12   aromatic  1.401  0.020  1.401
 28D  C01  C02   single    1.425  0.020  1.425
 28D  C02  N03   triple    1.152  0.020  1.152
 28D  C11  C12   aromatic  1.369  0.020  1.369
 28D  C05  H051  single    0.930  0.020  1.080
 28D  C07  H071  single    0.930  0.020  1.080
 28D  C09  H091  single    0.930  0.020  1.080
 28D  C11  H111  single    0.930  0.020  1.080
 28D  C12  H121  single    0.930  0.020  1.080
 28D  N14  H141  single    0.860  0.020  1.020
 28D  C18  H181  single    0.930  0.020  1.080
 28D  C21  H213  single    0.970  0.020  1.090
 28D  C21  H211  single    0.970  0.020  1.090
 28D  C21  H212  single    0.970  0.020  1.090
 28D  C24  H243  single    0.970  0.020  1.090
 28D  C24  H241  single    0.970  0.020  1.090
 28D  C24  H242  single    0.970  0.020  1.090
 28D  C27  H273  single    0.970  0.020  1.090
 28D  C27  H272  single    0.970  0.020  1.090
 28D  C27  H271  single    0.970  0.020  1.090
 28D  C28  H281  single    0.930  0.020  1.080
 28D  C30  H301  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
 28D  C09   C01  N04   124.11  3.000
 28D  C09   C01  C02   120.80  3.000
 28D  N04   C01  C02   115.04  3.000
 28D  N03   C02  C01   180.00  3.000
 28D  N08   N04  C05   109.98  3.000
 28D  C05   N04  C01   127.87  3.000
 28D  N08   N04  C01   122.15  3.000
 28D  H051  C05  N06   127.38  3.000
 28D  H051  C05  N04   122.97  3.000
 28D  N06   C05  N04   109.65  3.000
 28D  C07   N06  C05   103.19  3.000
 28D  H071  C07  N08   121.92  3.000
 28D  H071  C07  N06   123.46  3.000
 28D  N08   C07  N06   114.62  3.000
 28D  C07   N08  N04   102.56  3.000
 28D  H091  C09  C10   115.53  3.000
 28D  H091  C09  C01   115.34  3.000
 28D  C10   C09  C01   129.11  3.000
 28D  C30   C10  C11   119.92  3.000
 28D  C11   C10  C09   123.35  3.000
 28D  C30   C10  C09   116.72  3.000
 28D  H111  C11  C12   117.95  3.000
 28D  H111  C11  C10   120.12  3.000
 28D  C12   C11  C10   121.87  3.000
 28D  H121  C12  C13   121.68  3.000
 28D  H121  C12  C11   121.10  3.000
 28D  C13   C12  C11   117.22  3.000
 28D  C29   C13  N14   105.92  3.000
 28D  N14   C13  C12   131.77  3.000
 28D  C29   C13  C12   122.30  3.000
 28D  H141  N14  N15   119.59  3.000
 28D  H141  N14  C13   127.88  3.000
 28D  N15   N14  C13   112.52  3.000
 28D  C16   N15  N14   107.46  3.000
 28D  C29   C16  C17   129.14  3.000
 28D  C29   C16  N15   109.73  3.000
 28D  C17   C16  N15   121.12  3.000
 28D  C28   C17  C18   120.50  3.000
 28D  C18   C17  C16   119.49  3.000
 28D  C28   C17  C16   120.00  3.000
 28D  H181  C18  C19   121.15  3.000
 28D  H181  C18  C17   119.09  3.000
 28D  C19   C18  C17   119.75  3.000
 28D  C22   C19  O20   115.51  3.000
 28D  O20   C19  C18   124.37  3.000
 28D  C22   C19  C18   120.12  3.000
 28D  C21   O20  C19   118.42  3.000
 28D  H212  C21  H211  108.81  3.000
 28D  H212  C21  H213  108.89  3.000
 28D  H211  C21  H213  108.81  3.000
 28D  H212  C21  O20   111.86  3.000
 28D  H211  C21  O20   111.97  3.000
 28D  H213  C21  O20   106.40  3.000
 28D  C25   C22  O23   120.18  3.000
 28D  C25   C22  C19   119.78  3.000
 28D  O23   C22  C19   120.04  3.000
 28D  C24   O23  C22   114.33  3.000
 28D  H242  C24  H241  108.80  3.000
 28D  H242  C24  H243  108.67  3.000
 28D  H241  C24  H243  108.75  3.000
 28D  H242  C24  O23   111.69  3.000
 28D  H241  C24  O23   111.74  3.000
 28D  H243  C24  O23   107.10  3.000
 28D  C28   C25  O26   124.29  3.000
 28D  C28   C25  C22   120.05  3.000
 28D  O26   C25  C22   115.66  3.000
 28D  C27   O26  C25   118.57  3.000
 28D  H271  C27  H272  108.76  3.000
 28D  H271  C27  H273  108.67  3.000
 28D  H272  C27  H273  108.88  3.000
 28D  H271  C27  O26   106.43  3.000
 28D  H272  C27  O26   111.90  3.000
 28D  H273  C27  O26   112.08  3.000
 28D  H281  C28  C25   120.41  3.000
 28D  H281  C28  C17   119.75  3.000
 28D  C25   C28  C17   119.79  3.000
 28D  C30   C29  C16   136.29  3.000
 28D  C30   C29  C13   119.33  3.000
 28D  C16   C29  C13   104.36  3.000
 28D  H301  C30  C29   121.05  3.000
 28D  H301  C30  C10   119.66  3.000
 28D  C29   C30  C10   119.27  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
 28D  CONST_01  N06   C07  N08  N04     0.00   0.0  0
 28D  CONST_02  C07   N06  C05  N04     0.00   0.0  0
 28D  CONST_03  N08   C07  N06  C05     0.00   0.0  0
 28D  CONST_04  C07   N08  N04  C05     0.00   0.0  0
 28D  CONST_05  N08   N04  C05  N06     0.00   0.0  0
 28D  CONST_06  C16   C29  C30  C10   180.00   0.0  0
 28D  CONST_07  C13   C29  C30  C10     0.00   0.0  0
 28D  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 28D  CONST_09  C29   C30  C10  C11     0.00   0.0  0
 28D  CONST_10  C29   C13  C12  C11     0.00   0.0  0
 28D  CONST_11  N14   C13  C12  C11   180.00   0.0  0
 28D  CONST_12  C16   C29  C13  C12   180.00   0.0  0
 28D  CONST_13  C30   C29  C13  C12     0.00   0.0  0
 28D  CONST_14  N15   N14  C13  C12   180.00   0.0  0
 28D  CONST_15  C30   C10  C11  C12     0.00   0.0  0
 28D  CONST_16  C17   C16  C29  C13   180.00   0.0  0
 28D  CONST_17  N15   C16  C29  C13     0.00   0.0  0
 28D  CONST_18  C16   N15  N14  C13     0.00   0.0  0
 28D  CONST_19  C17   C16  N15  N14   180.00   0.0  0
 28D  CONST_20  C29   C16  N15  N14     0.00   0.0  0
 28D  CONST_21  C16   C29  C13  N14     0.00   0.0  0
 28D  CONST_22  C30   C29  C13  N14   180.00   0.0  0
 28D  CONST_25  C30   C29  C16  N15   180.00   0.0  0
 28D  CONST_26  C29   C13  N14  N15     0.00   0.0  0
 28D  CONST_27  C25   C28  C17  C16   180.00   0.0  0
 28D  CONST_28  C19   C18  C17  C16   180.00   0.0  0
 28D  CONST_29  C22   C25  C28  C17     0.00   0.0  0
 28D  CONST_30  C22   C19  C18  C17     0.00   0.0  0
 28D  CONST_31  C30   C29  C16  C17     0.00   0.0  0
 28D  CONST_32  C25   C22  C19  C18     0.00   0.0  0
 28D  CONST_33  C25   C28  C17  C18     0.00   0.0  0
 28D  CONST_35  C28   C25  C22  C19     0.00   0.0  0
 28D  CONST_36  C28   C17  C18  C19     0.00   0.0  0
 28D  CONST_38  C07   N08  N04  C01   180.00   0.0  0
 28D  CONST_39  N06   C05  N04  C01   180.00   0.0  0
 28D  CONST_40  C29   C30  C10  C09   180.00   0.0  0
 28D  CONST_41  C12   C11  C10  C09   180.00   0.0  0
 28D  CONST_42  O26   C25  C28  C17   180.00   0.0  0
 28D  CONST_43  O20   C19  C18  C17   180.00   0.0  0
 28D  CONST_44  O23   C22  C19  C18   180.00   0.0  0
 28D  CONST_45  O26   C25  C22  C19   180.00   0.0  0
 28D  CONST_46  C25   C22  C19  O20   180.00   0.0  0
 28D  CONST_47  C28   C25  C22  O23   180.00   0.0  0
 28D  CONST_48  H071  C07  N08  N04   180.00   0.0  0
 28D  CONST_49  H051  C05  N06  C07   180.00   0.0  0
 28D  CONST_50  H121  C12  C11  C10   180.00   0.0  0
 28D  CONST_51  H301  C30  C10  C11   180.00   0.0  0
 28D  CONST_52  H141  N14  C13  C12     0.00   0.0  0
 28D  CONST_53  H111  C11  C12  C13   180.00   0.0  0
 28D  CONST_54  H281  C28  C17  C16     0.00   0.0  0
 28D  CONST_55  H181  C18  C17  C16     0.00   0.0  0
 28D  Var_01    C10   C09  C01  N04     5.65   0.0  2
 28D  Var_02    C30   C10  C09  C01  -156.07  30.0  2
 28D  Var_03    N08   N04  C01  C02    69.01  30.0  2
 28D  Var_04    C22   C19  O20  C21  -178.75  30.0  2
 28D  Var_05    C25   C22  O23  C24    88.49  30.0  2
 28D  Var_06    C28   C25  O26  C27     3.15  30.0  2
 28D  Var_07    N04   C01  C02  N03   -34.34  30.0  1
 28D  Var_08    H213  C21  O20  C19   178.43  30.0  3
 28D  Var_09    H243  C24  O23  C22  -178.51  30.0  3
 28D  Var_10    H273  C27  O26  C25   -63.37  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
 28D  plan-1  C01   0.020
 28D  plan-1  N04   0.020
 28D  plan-1  C05   0.020
 28D  plan-1  N06   0.020
 28D  plan-1  C07   0.020
 28D  plan-1  N08   0.020
 28D  plan-1  H051  0.020
 28D  plan-1  H071  0.020
 28D  plan-2  C16   0.020
 28D  plan-2  C17   0.020
 28D  plan-2  C18   0.020
 28D  plan-2  C19   0.020
 28D  plan-2  O20   0.020
 28D  plan-2  C22   0.020
 28D  plan-2  O23   0.020
 28D  plan-2  C25   0.020
 28D  plan-2  O26   0.020
 28D  plan-2  C28   0.020
 28D  plan-2  H181  0.020
 28D  plan-2  H281  0.020
 28D  plan-3  C09   0.020
 28D  plan-3  C10   0.020
 28D  plan-3  C11   0.020
 28D  plan-3  C12   0.020
 28D  plan-3  C13   0.020
 28D  plan-3  N14   0.020
 28D  plan-3  N15   0.020
 28D  plan-3  C16   0.020
 28D  plan-3  C17   0.020
 28D  plan-3  C29   0.020
 28D  plan-3  C30   0.020
 28D  plan-3  H111  0.020
 28D  plan-3  H121  0.020
 28D  plan-3  H141  0.020
 28D  plan-3  H301  0.020
 28D  plan-4  C01   0.020
 28D  plan-4  C02   0.020
 28D  plan-4  N04   0.020
 28D  plan-4  C09   0.020
 28D  plan-4  C10   0.020
 28D  plan-4  H091  0.020

