# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:39:22 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: N-[(1S)-1-{1-[(1R,3E)-1-acetylpent-3-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O
#
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
 H7J  H7J  N-[(1S)-1-{1-[(1R,3E)-1-acetylpent-3-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide  ligand  55  27  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H7J
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
 H7J  O25   O  O     0  -0.478  -3.7073  -1.1499   1.5856
 H7J  C18   C  C     0   0.540  -3.0294  -0.3633   0.9433
 H7J  C19   C  CR6   0  -0.020  -3.5105   1.0365   0.7064
 H7J  C24   C  CR16  0  -0.270  -4.3348   1.6147   1.6697
 H7J  C23   C  CR16  0  -0.241  -4.8212   2.9008   1.4961
 H7J  C22   C  CR16  0  -0.252  -4.5097   3.6153   0.3459
 H7J  C21   C  CR16  0  -0.239  -3.7103   3.0372  -0.6298
 H7J  C20   C  CR16  0  -0.301  -3.2091   1.7558  -0.4487
 H7J  N17   N  NH1   0  -0.690  -1.8156  -0.6457   0.4283
 H7J  C14   C  CT    0   0.097  -1.1704  -1.9628   0.3561
 H7J  C16   C  CH3   0  -0.663  -1.1664  -2.6608   1.7223
 H7J  C15   C  CH1   0  -0.220  -1.9024  -2.8127  -0.7229
 H7J  C27   C  CH3   0  -0.669  -1.7465  -2.2273  -2.1235
 H7J  C26   C  CH3   0  -0.669  -1.5402  -4.2957  -0.7271
 H7J  C12   C  CR5   0   0.168   0.2692  -1.6745   0.0072
 H7J  N11   N  N     0  -0.311   1.1085  -2.5982  -0.5086
 H7J  N10   N  N     0  -0.076   2.2786  -2.0851  -0.6549
 H7J  C13   C  CR15  0  -0.098   0.9936  -0.5229   0.1987
 H7J  N     N  NR5   0  -0.280   2.2297  -0.8352  -0.2325
 H7J  C4    C  CH1   0  -0.208   3.3922   0.0295  -0.3142
 H7J  C2    C  C     0   0.402   3.1080   1.0960  -1.3825
 H7J  C     C  CH3   0  -0.771   2.7152   0.5782  -2.7366
 H7J  O     O  O     0  -0.359   3.1816   2.2691  -1.1216
 H7J  C5    C  CH2   0  -0.505   3.7916   0.5926   1.0470
 H7J  C7    C  C1    0  -0.212   5.2073   1.0833   1.0442
 H7J  C8    C  C1    0  -0.204   5.5744   2.3503   1.2030
 H7J  C9    C  CH3   0  -0.710   6.9864   2.8349   1.2266
 H7J  H24   H  HCR6  0   0.261  -4.5892   1.0608   2.5634
 H7J  H23   H  HCR6  0   0.264  -5.4495   3.3446   2.2569
 H7J  H22   H  HCR6  0   0.265  -4.8952   4.6167   0.2064
 H7J  H21   H  HCR6  0   0.266  -3.4756   3.5808  -1.5353
 H7J  H20   H  HCR6  0   0.256  -2.6116   1.3197  -1.2404
 H7J  HN17  H  HNH1  0   0.399  -1.3868   0.0770  -0.1245
 H7J  H161  H  HCH3  0   0.242  -0.8214  -1.9748   2.4955
 H7J  H162  H  HCH3  0   0.250  -2.1491  -3.0337   1.9975
 H7J  H163  H  HCH3  0   0.243  -0.4783  -3.5045   1.6973
 H7J  H15   H  HCH1  0   0.241  -2.9598  -2.7482  -0.4483
 H7J  H271  H  HCH3  0   0.226  -0.7295  -2.3521  -2.4976
 H7J  H272  H  HCH3  0   0.236  -2.4142  -2.7363  -2.8196
 H7J  H273  H  HCH3  0   0.220  -1.9907  -1.1645  -2.1668
 H7J  H261  H  HCH3  0   0.229  -2.1429  -4.8070  -1.4795
 H7J  H262  H  HCH3  0   0.235  -0.4923  -4.4588  -0.9707
 H7J  H263  H  HCH3  0   0.231  -1.7496  -4.7749   0.2289
 H7J  H13   H  HCR5  0   0.326   0.7466   0.4447   0.6026
 H7J  H4    H  HCH1  0   0.319   4.1947  -0.6080  -0.6983
 H7J  H1    H  HCH3  0   0.274   1.6632   0.2833  -2.7303
 H7J  H2    H  HCH3  0   0.277   2.8427   1.3500  -3.4921
 H7J  H3    H  HCH3  0   0.268   3.2911  -0.3042  -3.0132
 H7J  H51   H  HCH2  0   0.272   3.6945  -0.2180   1.7746
 H7J  H52   H  HCH2  0   0.258   3.1075   1.3854   1.3559
 H7J  H7    H  H     0   0.239   5.9708   0.3200   0.9087
 H7J  H8    H  H     0   0.233   4.8048   3.1077   1.3267
 H7J  H91   H  HCH3  0   0.237   7.2176   3.3172   2.1790
 H7J  H92   H  HCH3  0   0.235   7.6990   2.0241   1.0765
 H7J  H93   H  HCH3  0   0.237   7.1569   3.5853   0.4517

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
 H7J  O25  C18   double    1.221  0.020  1.221
 H7J  C18  C19   single    1.499  0.020  1.499
 H7J  C18  N17   single    1.348  0.020  1.348
 H7J  C19  C24   aromatic  1.393  0.020  1.393
 H7J  C19  C20   aromatic  1.394  0.020  1.394
 H7J  C24  C23   aromatic  1.386  0.020  1.386
 H7J  C24  H24   single    0.930  0.020  1.080
 H7J  C23  C22   aromatic  1.389  0.020  1.389
 H7J  C23  H23   single    0.930  0.020  1.080
 H7J  C22  C21   aromatic  1.388  0.020  1.388
 H7J  C22  H22   single    0.930  0.020  1.080
 H7J  C21  C20   aromatic  1.388  0.020  1.388
 H7J  C21  H21   single    0.930  0.020  1.080
 H7J  C20  H20   single    0.930  0.020  1.080
 H7J  N17  C14   single    1.468  0.020  1.468
 H7J  N17  HN17  single    0.860  0.020  1.020
 H7J  C14  C16   single    1.534  0.020  1.534
 H7J  C14  C15   single    1.556  0.020  1.556
 H7J  C14  C12   single    1.509  0.020  1.509
 H7J  C16  H161  single    0.970  0.020  1.090
 H7J  C16  H162  single    0.970  0.020  1.090
 H7J  C16  H163  single    0.970  0.020  1.090
 H7J  C15  C27   single    1.526  0.020  1.526
 H7J  C15  C26   single    1.527  0.020  1.527
 H7J  C15  H15   single    0.970  0.020  1.090
 H7J  C27  H271  single    0.970  0.020  1.090
 H7J  C27  H272  single    0.970  0.020  1.090
 H7J  C27  H273  single    0.970  0.020  1.090
 H7J  C26  H261  single    0.970  0.020  1.090
 H7J  C26  H262  single    0.970  0.020  1.090
 H7J  C26  H263  single    0.970  0.020  1.090
 H7J  C12  N11   aromatic  1.350  0.020  1.350
 H7J  C12  C13   aromatic  1.374  0.020  1.374
 H7J  N11  N10   aromatic  1.286  0.020  1.286
 H7J  N10  N     aromatic  1.320  0.020  1.320
 H7J  C13  N     aromatic  1.346  0.020  1.346
 H7J  C13  H13   single    0.930  0.020  1.080
 H7J  N    C4    single    1.451  0.020  1.451
 H7J  C4   C2    single    1.536  0.020  1.536
 H7J  C4   C5    single    1.526  0.020  1.526
 H7J  C4   H4    single    0.970  0.020  1.090
 H7J  C2   C     single    1.502  0.020  1.502
 H7J  C2   O     double    1.204  0.020  1.204
 H7J  C    H1    single    0.970  0.020  1.090
 H7J  C    H2    single    0.970  0.020  1.090
 H7J  C    H3    single    0.970  0.020  1.090
 H7J  C5   C7    single    1.498  0.020  1.498
 H7J  C5   H51   single    0.970  0.020  1.090
 H7J  C5   H52   single    0.970  0.020  1.090
 H7J  C7   C8    double    1.329  0.020  1.329
 H7J  C7   H7    single    0.930  0.020  1.080
 H7J  C8   C9    single    1.493  0.020  1.493
 H7J  C8   H8    single    0.930  0.020  1.080
 H7J  C9   H91   single    0.970  0.020  1.090
 H7J  C9   H92   single    0.970  0.020  1.090
 H7J  C9   H93   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
 H7J  N17   C18  C19   115.09  3.000
 H7J  N17   C18  O25   124.46  3.000
 H7J  C19   C18  O25   120.43  3.000
 H7J  C20   C19  C24   119.13  3.000
 H7J  C20   C19  C18   122.92  3.000
 H7J  C24   C19  C18   117.91  3.000
 H7J  H24   C24  C23   119.74  3.000
 H7J  H24   C24  C19   119.85  3.000
 H7J  C23   C24  C19   120.40  3.000
 H7J  H23   C23  C22   120.09  3.000
 H7J  H23   C23  C24   119.76  3.000
 H7J  C22   C23  C24   120.15  3.000
 H7J  H22   C22  C21   120.01  3.000
 H7J  H22   C22  C23   120.19  3.000
 H7J  C21   C22  C23   119.80  3.000
 H7J  H21   C21  C20   119.66  3.000
 H7J  H21   C21  C22   120.28  3.000
 H7J  C20   C21  C22   120.06  3.000
 H7J  H20   C20  C21   118.38  3.000
 H7J  H20   C20  C19   121.14  3.000
 H7J  C21   C20  C19   120.44  3.000
 H7J  HN17  N17  C14   115.47  3.000
 H7J  HN17  N17  C18   116.31  3.000
 H7J  C14   N17  C18   127.02  3.000
 H7J  C12   C14  C15   113.12  3.000
 H7J  C12   C14  C16   106.88  3.000
 H7J  C15   C14  C16   111.72  3.000
 H7J  C12   C14  N17   105.02  3.000
 H7J  C15   C14  N17   108.50  3.000
 H7J  C16   C14  N17   111.43  3.000
 H7J  H163  C16  H162  108.14  3.000
 H7J  H163  C16  H161  107.69  3.000
 H7J  H162  C16  H161  108.82  3.000
 H7J  H163  C16  C14   109.49  3.000
 H7J  H162  C16  C14   112.30  3.000
 H7J  H161  C16  C14   110.26  3.000
 H7J  H15   C15  C26   106.69  3.000
 H7J  H15   C15  C27   107.85  3.000
 H7J  C26   C15  C27   110.24  3.000
 H7J  H15   C15  C14   104.37  3.000
 H7J  C26   C15  C14   114.88  3.000
 H7J  C27   C15  C14   112.26  3.000
 H7J  H273  C27  H272  106.99  3.000
 H7J  H273  C27  H271  107.84  3.000
 H7J  H272  C27  H271  107.36  3.000
 H7J  H273  C27  C15   112.78  3.000
 H7J  H272  C27  C15   110.14  3.000
 H7J  H271  C27  C15   111.48  3.000
 H7J  H263  C26  H262  108.40  3.000
 H7J  H263  C26  H261  107.02  3.000
 H7J  H262  C26  H261  107.89  3.000
 H7J  H263  C26  C15   112.29  3.000
 H7J  H262  C26  C15   112.01  3.000
 H7J  H261  C26  C15   109.03  3.000
 H7J  C13   C12  N11   107.39  3.000
 H7J  C13   C12  C14   129.12  3.000
 H7J  N11   C12  C14   123.40  3.000
 H7J  N10   N11  C12   109.64  3.000
 H7J  N     N10  N11   107.91  3.000
 H7J  H13   C13  N     122.63  3.000
 H7J  H13   C13  C12   133.17  3.000
 H7J  N     C13  C12   104.19  3.000
 H7J  C4    N    C13   127.99  3.000
 H7J  C4    N    N10   121.09  3.000
 H7J  C13   N    N10   110.87  3.000
 H7J  H4    C4   C5    109.63  3.000
 H7J  H4    C4   C2    107.22  3.000
 H7J  C5    C4   C2    114.36  3.000
 H7J  H4    C4   N     105.07  3.000
 H7J  C5    C4   N     112.29  3.000
 H7J  C2    C4   N     107.74  3.000
 H7J  O     C2   C     123.18  3.000
 H7J  O     C2   C4    120.96  3.000
 H7J  C     C2   C4    115.85  3.000
 H7J  H3    C    H2    109.66  3.000
 H7J  H3    C    H1    106.97  3.000
 H7J  H2    C    H1    107.97  3.000
 H7J  H3    C    C2    111.71  3.000
 H7J  H2    C    C2    110.54  3.000
 H7J  H1    C    C2    109.85  3.000
 H7J  H52   C5   H51   107.12  3.000
 H7J  H52   C5   C7    110.78  3.000
 H7J  H51   C5   C7    109.14  3.000
 H7J  H52   C5   C4    110.87  3.000
 H7J  H51   C5   C4    107.26  3.000
 H7J  C7    C5   C4    111.50  3.000
 H7J  H7    C7   C8    119.34  3.000
 H7J  H7    C7   C5    115.69  3.000
 H7J  C8    C7   C5    124.97  3.000
 H7J  H8    C8   C9    116.21  3.000
 H7J  H8    C8   C7    118.84  3.000
 H7J  C9    C8   C7    124.94  3.000
 H7J  H93   C9   H92   108.14  3.000
 H7J  H93   C9   H91   106.39  3.000
 H7J  H92   C9   H91   108.07  3.000
 H7J  H93   C9   C8    111.07  3.000
 H7J  H92   C9   C8    112.00  3.000
 H7J  H91   C9   C8    110.93  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
 H7J  CONST_01  C22   C23  C24  C19     0.00   0.0  0
 H7J  CONST_02  C22   C21  C20  C19     0.00   0.0  0
 H7J  CONST_03  C21   C20  C19  C24     0.00   0.0  0
 H7J  CONST_04  C21   C22  C23  C24     0.00   0.0  0
 H7J  CONST_05  C20   C19  C24  C23     0.00   0.0  0
 H7J  CONST_06  C20   C21  C22  C23     0.00   0.0  0
 H7J  CONST_07  N     N10  N11  C12     0.00   0.0  0
 H7J  CONST_08  N10   N    C13  C12     0.00   0.0  0
 H7J  CONST_09  N     C13  C12  N11     0.00   0.0  0
 H7J  CONST_10  C13   N    N10  N11     0.00   0.0  0
 H7J  CONST_11  C13   C12  N11  N10     0.00   0.0  0
 H7J  CONST_12  C23   C24  C19  C18   180.00   0.0  0
 H7J  CONST_13  C21   C20  C19  C18   180.00   0.0  0
 H7J  CONST_14  N10   N11  C12  C14   180.00   0.0  0
 H7J  CONST_15  N     C13  C12  C14   180.00   0.0  0
 H7J  CONST_16  C4    N    C13  C12   180.00   0.0  0
 H7J  CONST_17  C4    N    N10  N11   180.00   0.0  0
 H7J  CONST_18  H23   C23  C24  C19   180.00   0.0  0
 H7J  CONST_19  H21   C21  C20  C19   180.00   0.0  0
 H7J  CONST_20  H20   C20  C19  C24   180.00   0.0  0
 H7J  CONST_21  H22   C22  C23  C24   180.00   0.0  0
 H7J  CONST_22  H24   C24  C23  C22   180.00   0.0  0
 H7J  CONST_23  H13   C13  C12  N11   180.00   0.0  0
 H7J  CONST_24  C14   N17  C18  C19   180.00   0.0  0
 H7J  CONST_25  HN17  N17  C18  C19     0.00   0.0  0
 H7J  CONST_26  C14   N17  C18  O25     0.00   0.0  0
 H7J  Var_01    C24   C19  C18  O25    29.69  30.0  2
 H7J  Var_02    C9    C8   C7   C5    178.75   0.0  2
 H7J  Var_03    C8    C7   C5   C4    114.88  30.0  3
 H7J  Var_04    H271  C27  C15  C14    71.24  30.0  3
 H7J  Var_05    H261  C26  C15  C14   177.03  30.0  3
 H7J  Var_06    H1    C    C2   C4     79.01  30.0  3
 H7J  Var_07    H91   C9   C8   C7   -119.68  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H7J  chir_01  C14  C16  C15  C12  positiv
 H7J  chir_02  C4   N    C2   C5   negativ

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
 H7J  plan-1  C14   0.020
 H7J  plan-1  C12   0.020
 H7J  plan-1  N11   0.020
 H7J  plan-1  N10   0.020
 H7J  plan-1  C13   0.020
 H7J  plan-1  N     0.020
 H7J  plan-1  C4    0.020
 H7J  plan-1  H13   0.020
 H7J  plan-2  C18   0.020
 H7J  plan-2  C19   0.020
 H7J  plan-2  C24   0.020
 H7J  plan-2  C23   0.020
 H7J  plan-2  C22   0.020
 H7J  plan-2  C21   0.020
 H7J  plan-2  C20   0.020
 H7J  plan-2  H24   0.020
 H7J  plan-2  H23   0.020
 H7J  plan-2  H22   0.020
 H7J  plan-2  H21   0.020
 H7J  plan-2  H20   0.020
 H7J  plan-3  O25   0.020
 H7J  plan-3  C18   0.020
 H7J  plan-3  C19   0.020
 H7J  plan-3  N17   0.020
 H7J  plan-3  C14   0.020
 H7J  plan-3  HN17  0.020
 H7J  plan-4  C4    0.020
 H7J  plan-4  C2    0.020
 H7J  plan-4  C     0.020
 H7J  plan-4  O     0.020
 H7J  plan-5  C5    0.020
 H7J  plan-5  C7    0.020
 H7J  plan-5  C8    0.020
 H7J  plan-5  C9    0.020
 H7J  plan-5  H7    0.020
 H7J  plan-5  H8    0.020

