# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:07:12 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: N'-tert-butyl-N'-[(3,5-dimethylphenyl)carbonyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C
#
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
 HWG  HWG  N'-tert-butyl-N'-[(3,5-dimethylphenyl)carbonyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide  ligand  57  29  .  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_HWG
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
 HWG  C1    C  CR6   0   0.118   2.3762  -2.4783  -1.5712
 HWG  C2    C  CR16  0  -0.350   1.1981  -1.9692  -2.0991
 HWG  C3    C  CR6   0  -0.009   1.1214  -0.6357  -2.4977
 HWG  C4    C  CR16  0  -0.328   2.2225   0.1943  -2.3725
 HWG  C5    C  CR6   0   0.129   3.4082  -0.2871  -1.8170
 HWG  C6    C  CR16  0  -0.344   3.4671  -1.6190  -1.4287
 HWG  C7    C  CR16  0  -0.268   0.5444  -0.5939   1.3433
 HWG  C8    C  CR16  0  -0.375   0.9298  -0.8655   2.6416
 HWG  C9    C  CR6   0   0.334   0.4781  -0.0588   3.6763
 HWG  C10   C  CR6   0   0.305  -0.3690   1.0207   3.3976
 HWG  C11   C  CR6   0  -0.048  -0.7571   1.3145   2.0892
 HWG  C12   C  CR6   0  -0.075  -0.2790   0.4949   1.0629
 HWG  O13   O  O2    0  -0.477   0.8784  -0.3482   4.9324
 HWG  C14   C  CH2   0  -0.224   0.6389   0.6729   5.8909
 HWG  C15   C  CH2   0  -0.229  -0.7373   1.2548   5.6902
 HWG  O16   O  O2    0  -0.474  -0.8393   1.8135   4.3896
 HWG  C26   C  CH3   0  -0.725   2.4801  -3.9141  -1.1468
 HWG  C30   C  CH3   0  -0.726   4.5910   0.6234  -1.6575
 HWG  C38   C  C     0   0.513  -0.1225  -0.1190  -3.1515
 HWG  C39   C  C     0   0.486  -0.5749   0.8019  -0.3638
 HWG  N40   N  NT    0  -0.320  -1.2638  -0.2037  -2.4053
 HWG  N41   N  NH1   0  -0.500  -1.0887  -0.2517  -1.0497
 HWG  O42   O  O     0  -0.454  -0.0937   0.3043  -4.2910
 HWG  O43   O  O     0  -0.448  -0.3459   1.8772  -0.8832
 HWG  C45   C  CT    0   0.078  -2.6262   0.0919  -2.9355
 HWG  C46   C  CH3   0  -0.664  -3.6524  -0.3093  -1.8758
 HWG  C50   C  CH3   0  -0.638  -2.7923   1.5770  -3.2546
 HWG  C54   C  CH3   0  -0.655  -2.8781  -0.7632  -4.1799
 HWG  H2    H  HCR6  0   0.255   0.3354  -2.6179  -2.2051
 HWG  H4    H  HCR6  0   0.249   2.1578   1.2295  -2.6865
 HWG  H6    H  HCR6  0   0.244   4.3883  -2.0039  -1.0039
 HWG  H7    H  HCR6  0   0.273   0.9238  -1.2112   0.5381
 HWG  H8    H  HCR6  0   0.269   1.5872  -1.6966   2.8627
 HWG  H141  H  HCH2  0   0.247   1.4009   1.4537   5.8028
 HWG  H142  H  HCH2  0   0.263   0.7235   0.2159   6.8756
 HWG  H151  H  HCH2  0   0.264  -0.9196   2.0590   6.4010
 HWG  H152  H  HCH2  0   0.246  -1.5046   0.4862   5.8321
 HWG  H261  H  HCH3  0   0.247   2.6903  -3.9962  -0.0791
 HWG  H262  H  HCH3  0   0.245   1.5591  -4.4592  -1.3483
 HWG  H263  H  HCH3  0   0.248   3.2906  -4.4222  -1.6712
 HWG  H301  H  HCH3  0   0.249   4.9786   0.9384  -2.6277
 HWG  H302  H  HCH3  0   0.247   4.3200   1.5282  -1.1121
 HWG  H303  H  HCH3  0   0.245   5.4019   0.1368  -1.1176
 HWG  H341  H  HCH3  0   0.254  -1.1313   3.4208   1.8518
 HWG  H342  H  HCH3  0   0.244  -2.1942   2.4045   0.8960
 HWG  H343  H  HCH3  0   0.249  -2.4372   2.5422   2.6279
 HWG  H41   H  HNH1  0   0.418  -1.2811  -1.1235  -0.5794
 HWG  H461  H  HCH3  0   0.238  -3.5537  -1.3554  -1.5807
 HWG  H462  H  HCH3  0   0.238  -3.5983   0.3105  -0.9805
 HWG  H463  H  HCH3  0   0.246  -4.6488  -0.1803  -2.2980
 HWG  H501  H  HCH3  0   0.239  -2.0927   1.9088  -4.0188
 HWG  H502  H  HCH3  0   0.227  -3.8028   1.7559  -3.6257
 HWG  H503  H  HCH3  0   0.233  -2.6523   2.1909  -2.3659
 HWG  H541  H  HCH3  0   0.234  -3.9256  -0.6723  -4.4690
 HWG  H542  H  HCH3  0   0.247  -2.2766  -0.4560  -5.0310
 HWG  H543  H  HCH3  0   0.232  -2.6786  -1.8166  -3.9765
 HWG  C34   C  CH3   0  -0.721  -1.6784   2.4762   1.8501

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
 HWG  C1   C2    aromatic  1.388  0.020  1.388
 HWG  C1   C6    aromatic  1.396  0.020  1.396
 HWG  C1   C26   single    1.501  0.020  1.501
 HWG  C2   C3    aromatic  1.394  0.020  1.394
 HWG  C2   H2    single    0.930  0.020  1.080
 HWG  C3   C4    aromatic  1.385  0.020  1.385
 HWG  C3   C38   single    1.497  0.020  1.497
 HWG  C4   C5    aromatic  1.395  0.020  1.395
 HWG  C4   H4    single    0.930  0.020  1.080
 HWG  C5   C6    aromatic  1.389  0.020  1.389
 HWG  C5   C30   single    1.501  0.020  1.501
 HWG  C6   H6    single    0.930  0.020  1.080
 HWG  C7   C8    aromatic  1.381  0.020  1.381
 HWG  C7   C12   aromatic  1.394  0.020  1.394
 HWG  C7   H7    single    0.930  0.020  1.080
 HWG  C8   C9    aromatic  1.388  0.020  1.388
 HWG  C8   H8    single    0.930  0.020  1.080
 HWG  C9   C10   aromatic  1.400  0.020  1.400
 HWG  C9   O13   single    1.350  0.020  1.350
 HWG  C10  C11   aromatic  1.396  0.020  1.396
 HWG  C10  O16   single    1.354  0.020  1.354
 HWG  C11  C12   aromatic  1.398  0.020  1.398
 HWG  C11  C34   single    1.502  0.020  1.502
 HWG  C12  C39   single    1.489  0.020  1.489
 HWG  O13  C14   single    1.421  0.020  1.421
 HWG  C14  C15   single    1.508  0.020  1.508
 HWG  C14  H141  single    0.970  0.020  1.090
 HWG  C14  H142  single    0.970  0.020  1.090
 HWG  C15  O16   single    1.419  0.020  1.419
 HWG  C15  H151  single    0.970  0.020  1.090
 HWG  C15  H152  single    0.970  0.020  1.090
 HWG  C26  H261  single    0.970  0.020  1.090
 HWG  C26  H262  single    0.970  0.020  1.090
 HWG  C26  H263  single    0.970  0.020  1.090
 HWG  C30  H301  single    0.970  0.020  1.090
 HWG  C30  H302  single    0.970  0.020  1.090
 HWG  C30  H303  single    0.970  0.020  1.090
 HWG  C34  H341  single    0.970  0.020  1.090
 HWG  C34  H342  single    0.970  0.020  1.090
 HWG  C34  H343  single    0.970  0.020  1.090
 HWG  C38  N40   single    1.366  0.020  1.366
 HWG  C38  O42   double    1.216  0.020  1.216
 HWG  C39  N41   single    1.358  0.020  1.358
 HWG  C39  O43   double    1.216  0.020  1.216
 HWG  N40  N41   single    1.368  0.020  1.368
 HWG  N40  C45   single    1.491  0.020  1.491
 HWG  N41  H41   single    0.860  0.020  1.020
 HWG  C45  C46   single    1.529  0.020  1.529
 HWG  C45  C50   single    1.528  0.020  1.528
 HWG  C45  C54   single    1.531  0.020  1.531
 HWG  C46  H461  single    0.970  0.020  1.090
 HWG  C46  H462  single    0.970  0.020  1.090
 HWG  C46  H463  single    0.970  0.020  1.090
 HWG  C50  H501  single    0.970  0.020  1.090
 HWG  C50  H502  single    0.970  0.020  1.090
 HWG  C50  H503  single    0.970  0.020  1.090
 HWG  C54  H541  single    0.970  0.020  1.090
 HWG  C54  H542  single    0.970  0.020  1.090
 HWG  C54  H543  single    0.970  0.020  1.090

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
 HWG  C26   C1   C6    120.39  3.000
 HWG  C26   C1   C2    121.16  3.000
 HWG  C6    C1   C2    118.45  3.000
 HWG  H2    C2   C3    120.03  3.000
 HWG  H2    C2   C1    119.54  3.000
 HWG  C3    C2   C1    120.43  3.000
 HWG  C38   C3   C4    119.56  3.000
 HWG  C38   C3   C2    120.05  3.000
 HWG  C4    C3   C2    120.25  3.000
 HWG  H4    C4   C5    119.72  3.000
 HWG  H4    C4   C3    119.92  3.000
 HWG  C5    C4   C3    120.34  3.000
 HWG  C30   C5   C6    121.24  3.000
 HWG  C30   C5   C4    120.18  3.000
 HWG  C6    C5   C4    118.58  3.000
 HWG  H6    C6   C5    119.06  3.000
 HWG  H6    C6   C1    119.02  3.000
 HWG  C5    C6   C1    121.92  3.000
 HWG  H7    C7   C12   120.17  3.000
 HWG  H7    C7   C8    119.27  3.000
 HWG  C12   C7   C8    120.51  3.000
 HWG  H8    C8   C9    119.46  3.000
 HWG  H8    C8   C7    120.82  3.000
 HWG  C9    C8   C7    119.72  3.000
 HWG  O13   C9   C10   122.01  3.000
 HWG  O13   C9   C8    118.21  3.000
 HWG  C10   C9   C8    119.78  3.000
 HWG  O16   C10  C11   117.83  3.000
 HWG  O16   C10  C9    121.04  3.000
 HWG  C11   C10  C9    121.13  3.000
 HWG  C34   C11  C12   123.13  3.000
 HWG  C34   C11  C10   118.85  3.000
 HWG  C12   C11  C10   118.02  3.000
 HWG  C39   C12  C11   120.98  3.000
 HWG  C39   C12  C7    118.12  3.000
 HWG  C11   C12  C7    120.83  3.000
 HWG  C14   O13  C9    115.07  3.000
 HWG  H142  C14  H141  108.55  3.000
 HWG  H142  C14  C15   110.69  3.000
 HWG  H141  C14  C15   110.46  3.000
 HWG  H142  C14  O13   107.18  3.000
 HWG  H141  C14  O13   109.94  3.000
 HWG  C15   C14  O13   109.96  3.000
 HWG  H152  C15  H151  108.45  3.000
 HWG  H152  C15  O16   110.16  3.000
 HWG  H151  C15  O16   107.19  3.000
 HWG  H152  C15  C14   110.57  3.000
 HWG  H151  C15  C14   110.55  3.000
 HWG  O16   C15  C14   109.85  3.000
 HWG  C15   O16  C10   114.57  3.000
 HWG  H263  C26  H262  107.84  3.000
 HWG  H263  C26  H261  106.99  3.000
 HWG  H262  C26  H261  107.83  3.000
 HWG  H263  C26  C1    111.17  3.000
 HWG  H262  C26  C1    111.59  3.000
 HWG  H261  C26  C1    111.22  3.000
 HWG  H303  C30  H302  107.93  3.000
 HWG  H303  C30  H301  107.77  3.000
 HWG  H302  C30  H301  107.06  3.000
 HWG  H303  C30  C5    111.62  3.000
 HWG  H302  C30  C5    111.14  3.000
 HWG  H301  C30  C5    111.13  3.000
 HWG  O42   C38  N40   123.59  3.000
 HWG  O42   C38  C3    120.64  3.000
 HWG  N40   C38  C3    115.73  3.000
 HWG  O43   C39  N41   122.80  3.000
 HWG  O43   C39  C12   123.65  3.000
 HWG  N41   C39  C12   113.52  3.000
 HWG  C45   N40  N41   118.44  3.000
 HWG  C45   N40  C38   123.82  3.000
 HWG  N41   N40  C38   115.88  3.000
 HWG  H41   N41  N40   117.90  3.000
 HWG  H41   N41  C39   120.47  3.000
 HWG  N40   N41  C39   121.44  3.000
 HWG  C54   C45  C50   110.81  3.000
 HWG  C54   C45  C46   107.84  3.000
 HWG  C50   C45  C46   109.07  3.000
 HWG  C54   C45  N40   109.18  3.000
 HWG  C50   C45  N40   111.48  3.000
 HWG  C46   C45  N40   108.34  3.000
 HWG  H463  C46  H462  107.23  3.000
 HWG  H463  C46  H461  107.51  3.000
 HWG  H462  C46  H461  108.56  3.000
 HWG  H463  C46  C45   108.31  3.000
 HWG  H462  C46  C45   112.75  3.000
 HWG  H461  C46  C45   112.23  3.000
 HWG  H503  C50  H502  107.71  3.000
 HWG  H503  C50  H501  108.57  3.000
 HWG  H502  C50  H501  107.86  3.000
 HWG  H503  C50  C45   111.31  3.000
 HWG  H502  C50  C45   109.33  3.000
 HWG  H501  C50  C45   111.91  3.000
 HWG  H543  C54  H542  108.53  3.000
 HWG  H543  C54  H541  107.79  3.000
 HWG  H542  C54  H541  107.49  3.000
 HWG  H543  C54  C45   110.95  3.000
 HWG  H542  C54  C45   112.81  3.000
 HWG  H541  C54  C45   109.09  3.000
 HWG  H343  C34  H342  107.48  3.000
 HWG  H343  C34  H341  107.20  3.000
 HWG  H342  C34  H341  107.23  3.000
 HWG  H343  C34  C11   111.15  3.000
 HWG  H342  C34  C11   112.33  3.000
 HWG  H341  C34  C11   111.20  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
 HWG  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 HWG  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 HWG  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 HWG  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 HWG  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 HWG  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 HWG  CONST_07  C10   C9   C8   C7      0.00   0.0  0
 HWG  CONST_08  C10   C11  C12  C7      0.00   0.0  0
 HWG  CONST_09  C11   C12  C7   C8      0.00   0.0  0
 HWG  CONST_10  C11   C10  C9   C8      0.00   0.0  0
 HWG  CONST_11  C12   C7   C8   C9      0.00   0.0  0
 HWG  CONST_12  C12   C11  C10  C9      0.00   0.0  0
 HWG  CONST_13  C38   C3   C2   C1    180.00   0.0  0
 HWG  CONST_14  C30   C5   C6   C1    180.00   0.0  0
 HWG  CONST_15  C26   C1   C2   C3    180.00   0.0  0
 HWG  CONST_16  C30   C5   C4   C3    180.00   0.0  0
 HWG  CONST_17  C38   C3   C4   C5    180.00   0.0  0
 HWG  CONST_18  C26   C1   C6   C5    180.00   0.0  0
 HWG  CONST_19  C34   C11  C12  C7    180.00   0.0  0
 HWG  CONST_20  C39   C12  C7   C8    180.00   0.0  0
 HWG  CONST_21  C34   C11  C10  C9    180.00   0.0  0
 HWG  CONST_22  C39   C12  C11  C10   180.00   0.0  0
 HWG  CONST_23  C34   C11  C10  O16     0.00   0.0  0
 HWG  CONST_24  H6    C6   C1   C2    180.00   0.0  0
 HWG  CONST_25  H4    C4   C3   C2    180.00   0.0  0
 HWG  CONST_26  H2    C2   C3   C4    180.00   0.0  0
 HWG  CONST_27  H7    C7   C8   C9    180.00   0.0  0
 HWG  CONST_28  H8    C8   C9   C10   180.00   0.0  0
 HWG  CONST_30  C45   N40  C38  C3    180.00   0.0  0
 HWG  CONST_31  N40   N41  C39  C12   180.00   0.0  0
 HWG  CONST_32  H41   N41  C39  C12     0.00   0.0  0
 HWG  CONST_33  O43   C39  N41  N40     0.00   0.0  0
 HWG  CONST_35  C45   N40  C38  O42     0.00   0.0  0
 HWG  Var_01    C15   C14  O13  C9     43.06  30.0  1
 HWG  Var_02    C14   C15  O16  C10    46.69  30.0  1
 HWG  Var_03    O16   C15  C14  O13   -60.22  30.0  1
 HWG  Var_04    N40   C38  C3   C2     60.25  30.0  2
 HWG  Var_05    N41   C39  C12  C7     54.55  30.0  2
 HWG  Var_06    H261  C26  C1   C2   -118.12  30.0  2
 HWG  Var_07    H301  C30  C5   C4    -65.61  30.0  2
 HWG  Var_08    H341  C34  C11  C10    80.62  30.0  2
 HWG  Var_09    C39   N41  N40  C38    65.68  30.0  2
 HWG  Var_10    C46   C45  N40  C38   171.78  30.0  3
 HWG  Var_11    H461  C46  C45  N40   -56.28  30.0  3
 HWG  Var_12    H501  C50  C45  N40    61.35  30.0  3
 HWG  Var_13    H541  C54  C45  N40   170.68  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
 HWG  plan-1  C1   0.020
 HWG  plan-1  C2   0.020
 HWG  plan-1  C3   0.020
 HWG  plan-1  C4   0.020
 HWG  plan-1  C5   0.020
 HWG  plan-1  C6   0.020
 HWG  plan-1  C26  0.020
 HWG  plan-1  C30  0.020
 HWG  plan-1  C38  0.020
 HWG  plan-1  H2   0.020
 HWG  plan-1  H4   0.020
 HWG  plan-1  H6   0.020
 HWG  plan-2  C7   0.020
 HWG  plan-2  C8   0.020
 HWG  plan-2  C9   0.020
 HWG  plan-2  C10  0.020
 HWG  plan-2  C11  0.020
 HWG  plan-2  C12  0.020
 HWG  plan-2  O13  0.020
 HWG  plan-2  O16  0.020
 HWG  plan-2  C39  0.020
 HWG  plan-2  H7   0.020
 HWG  plan-2  H8   0.020
 HWG  plan-2  C34  0.020
 HWG  plan-3  C3   0.020
 HWG  plan-3  C38  0.020
 HWG  plan-3  N40  0.020
 HWG  plan-3  N41  0.020
 HWG  plan-3  O42  0.020
 HWG  plan-3  C45  0.020
 HWG  plan-4  C12  0.020
 HWG  plan-4  C39  0.020
 HWG  plan-4  N40  0.020
 HWG  plan-4  N41  0.020
 HWG  plan-4  O43  0.020
 HWG  plan-4  H41  0.020

