# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:08:50 2021
#   Inital geometry file: a 171 line input string
#   Ligand name: 6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c2ccc(OC3CCCCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC
#
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
 ENU  ENU  6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide  ligand  71  37  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ENU
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
 ENU  C10   C  CH2   0  -0.344   -1.1366  27.0577  11.3715
 ENU  C13   C  CR16  0  -0.214    1.4450  24.3792  12.0923
 ENU  C17   C  CH2   0  -0.593    1.8969  21.9859  14.6082
 ENU  C20   C  CR16  0  -0.217    0.9188  25.5031  14.1666
 ENU  C21   C  CR16  0  -0.274    0.0111  26.3050  13.4937
 ENU  C24   C  CR16  0  -0.308   -5.4505  28.6590  14.7236
 ENU  C26   C  CR16  0  -0.493   -8.8167  25.3157  13.3001
 ENU  C01   C  CH3   0  -0.663   -7.7914  28.8634  17.5367
 ENU  C02   C  CH2   0  -0.336   -8.1397  29.2802  16.1167
 ENU  C04   C  CR56  0   0.361   -6.6589  27.9789  14.5822
 ENU  C05   C  CR56  0   0.087   -6.7590  26.8343  13.7601
 ENU  C06   C  CR16  0  -0.403   -5.6498  26.3807  13.0643
 ENU  C07   C  CR6   0  -0.051   -4.4473  27.0705  13.1705
 ENU  C08   C  C     0   0.547   -3.2840  26.5606  12.3955
 ENU  C11   C  CR6   0   0.120   -0.1930  26.1546  12.1257
 ENU  C12   C  CR16  0  -0.295    0.5286  25.1839  11.4368
 ENU  C14   C  CR6   0  -0.217    1.6293  24.5433  13.4586
 ENU  C18   C  CH3   0  -0.674    0.6978  22.1656  15.5177
 ENU  C23   C  CR16  0  -0.307   -4.3629  28.1956  14.0100
 ENU  C25   C  CR56  0   0.089   -8.1226  26.3819  13.8594
 ENU  C27   C  CR6   0   0.402  -10.1632  25.1546  13.6010
 ENU  C29   C  CH1   0  -0.008  -11.9792  23.5645  13.5610
 ENU  C30   C  CH2   0  -0.492  -11.6900  22.9515  14.9231
 ENU  C31   C  CH2   0  -0.425  -10.5490  21.9297  14.8531
 ENU  C32   C  CH2   0  -0.438  -10.5449  21.1431  13.5318
 ENU  C33   C  CH2   0  -0.454  -11.9448  21.0858  12.9314
 ENU  C34   C  CH2   0  -0.440  -12.4699  22.4860  12.5898
 ENU  C35   C  CR16  0  -0.376  -10.8002  26.0574  14.4677
 ENU  C36   C  CR16  0  -0.311  -10.1137  27.1167  15.0403
 ENU  C37   C  CR56  0   0.335   -8.7705  27.2767  14.7301
 ENU  N03   N  NR5   0  -0.623   -7.8735  28.2424  15.1453
 ENU  N09   N  NH1   0  -0.663   -2.3008  27.4429  12.1262
 ENU  O16   O  OS    0  -0.672    3.8895  23.2037  13.3842
 ENU  O19   O  OS    0  -0.670    3.1074  24.1308  15.5887
 ENU  O22   O  O     0  -0.486   -3.2251  25.4005  12.0084
 ENU  O28   O  O2    0  -0.503  -10.7966  24.1288  12.9862
 ENU  S15   S  S     0   1.219    2.7922  23.5075  14.3030
 ENU  H102  H  HCH2  0   0.262   -1.4255  26.5796  10.4329
 ENU  H101  H  HCH2  0   0.287   -0.6103  27.9751  11.1044
 ENU  H131  H  HCR6  0   0.284    1.9994  23.6334  11.5381
 ENU  H171  H  HCH2  0   0.298    1.6172  21.5916  13.6302
 ENU  H172  H  HCH2  0   0.312    2.6406  21.3147  15.0443
 ENU  H201  H  HCR6  0   0.283    1.0704  25.6349  15.2294
 ENU  H211  H  HCR6  0   0.260   -0.5422  27.0527  14.0473
 ENU  H241  H  HCR6  0   0.272   -5.3521  29.5170  15.3754
 ENU  H261  H  HCR6  0   0.251   -8.3247  24.6160  12.6346
 ENU  H012  H  HCH3  0   0.241   -8.0104  29.6768  18.2281
 ENU  H013  H  HCH3  0   0.235   -8.3702  27.9933  17.8469
 ENU  H011  H  HCH3  0   0.234   -6.7328  28.6194  17.6294
 ENU  H021  H  HCH2  0   0.264   -7.5775  30.1694  15.8279
 ENU  H022  H  HCH2  0   0.267   -9.1929  29.5500  16.0429
 ENU  H061  H  HCR6  0   0.251   -5.7193  25.5049  12.4314
 ENU  H121  H  HCR6  0   0.266    0.3740  25.0531  10.3729
 ENU  H183  H  HCH3  0   0.266    0.2365  21.1935  15.6820
 ENU  H181  H  HCH3  0   0.249    0.9847  22.5685  16.4870
 ENU  H182  H  HCH3  0   0.246   -0.0553  22.8165  15.0749
 ENU  H231  H  HCR6  0   0.255   -3.4197  28.7114  14.1382
 ENU  H291  H  HCH1  0   0.241  -12.7473  24.3411  13.6465
 ENU  H302  H  HCH2  0   0.249  -11.4742  23.7162  15.6725
 ENU  H301  H  HCH2  0   0.241  -12.6130  22.4664  15.2533
 ENU  H312  H  HCH2  0   0.226  -10.6525  21.2423  15.6954
 ENU  H311  H  HCH2  0   0.225   -9.5883  22.4307  14.9878
 ENU  H321  H  HCH2  0   0.226  -10.1637  20.1334  13.6983
 ENU  H322  H  HCH2  0   0.220   -9.8662  21.6121  12.8155
 ENU  H331  H  HCH2  0   0.218  -12.6187  20.6010  13.6445
 ENU  H332  H  HCH2  0   0.232  -11.9547  20.4608  12.0364
 ENU  H341  H  HCH2  0   0.235  -12.1780  22.7688  11.5756
 ENU  H342  H  HCH2  0   0.237  -13.5616  22.4808  12.6012
 ENU  H351  H  HCR6  0   0.278  -11.8492  25.9454  14.7052
 ENU  H361  H  HCR6  0   0.270  -10.6329  27.7919  15.7080
 ENU  H091  H  HNH1  0   0.412   -2.4240  28.4186  12.3347

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
 ENU  C10  N09   single    1.440  0.020  1.440
 ENU  C10  C11   single    1.508  0.020  1.508
 ENU  C12  C11   aromatic  1.392  0.020  1.392
 ENU  C12  C13   aromatic  1.385  0.020  1.385
 ENU  O22  C08   double    1.224  0.020  1.224
 ENU  N09  C08   single    1.348  0.020  1.348
 ENU  C11  C21   aromatic  1.391  0.020  1.391
 ENU  C08  C07   single    1.488  0.020  1.488
 ENU  C13  C14   aromatic  1.388  0.020  1.388
 ENU  C33  C34   single    1.534  0.020  1.534
 ENU  C33  C32   single    1.524  0.020  1.524
 ENU  C07  C06   aromatic  1.390  0.020  1.390
 ENU  C07  C23   aromatic  1.406  0.020  1.406
 ENU  C06  C05   aromatic  1.386  0.020  1.386
 ENU  C34  C29   single    1.532  0.020  1.532
 ENU  C32  C31   single    1.538  0.020  1.538
 ENU  C21  C20   aromatic  1.386  0.020  1.386
 ENU  O28  C27   single    1.353  0.020  1.353
 ENU  O28  C29   single    1.431  0.020  1.431
 ENU  C26  C25   aromatic  1.390  0.020  1.390
 ENU  C26  C27   aromatic  1.389  0.020  1.389
 ENU  C14  C20   aromatic  1.388  0.020  1.388
 ENU  C14  S15   single    1.772  0.020  1.772
 ENU  C23  C24   aromatic  1.381  0.020  1.381
 ENU  C05  C25   aromatic  1.440  0.020  1.440
 ENU  C05  C04   aromatic  1.413  0.020  1.413
 ENU  C25  C37   aromatic  1.407  0.020  1.407
 ENU  C27  C35   aromatic  1.404  0.020  1.404
 ENU  C29  C30   single    1.521  0.020  1.521
 ENU  O16  S15   double    1.463  0.020  1.463
 ENU  C04  C24   aromatic  1.394  0.020  1.394
 ENU  C04  N03   aromatic  1.364  0.020  1.364
 ENU  C31  C30   single    1.533  0.020  1.533
 ENU  S15  C17   single    1.792  0.020  1.792
 ENU  S15  O19   double    1.463  0.020  1.463
 ENU  C37  N03   aromatic  1.382  0.020  1.382
 ENU  C37  C36   aromatic  1.388  0.020  1.388
 ENU  C35  C36   aromatic  1.386  0.020  1.386
 ENU  N03  C02   single    1.446  0.020  1.446
 ENU  C17  C18   single    1.516  0.020  1.516
 ENU  C02  C01   single    1.520  0.020  1.520
 ENU  C10  H102  single    0.970  0.020  1.090
 ENU  C10  H101  single    0.970  0.020  1.090
 ENU  C13  H131  single    0.930  0.020  1.080
 ENU  C17  H171  single    0.970  0.020  1.090
 ENU  C17  H172  single    0.970  0.020  1.090
 ENU  C20  H201  single    0.930  0.020  1.080
 ENU  C21  H211  single    0.930  0.020  1.080
 ENU  C24  H241  single    0.930  0.020  1.080
 ENU  C26  H261  single    0.930  0.020  1.080
 ENU  C01  H012  single    0.970  0.020  1.090
 ENU  C01  H013  single    0.970  0.020  1.090
 ENU  C01  H011  single    0.970  0.020  1.090
 ENU  C02  H021  single    0.970  0.020  1.090
 ENU  C02  H022  single    0.970  0.020  1.090
 ENU  C06  H061  single    0.930  0.020  1.080
 ENU  C12  H121  single    0.930  0.020  1.080
 ENU  C18  H183  single    0.970  0.020  1.090
 ENU  C18  H181  single    0.970  0.020  1.090
 ENU  C18  H182  single    0.970  0.020  1.090
 ENU  C23  H231  single    0.930  0.020  1.080
 ENU  C29  H291  single    0.970  0.020  1.090
 ENU  C30  H302  single    0.970  0.020  1.090
 ENU  C30  H301  single    0.970  0.020  1.090
 ENU  C31  H312  single    0.970  0.020  1.090
 ENU  C31  H311  single    0.970  0.020  1.090
 ENU  C32  H321  single    0.970  0.020  1.090
 ENU  C32  H322  single    0.970  0.020  1.090
 ENU  C33  H331  single    0.970  0.020  1.090
 ENU  C33  H332  single    0.970  0.020  1.090
 ENU  C34  H341  single    0.970  0.020  1.090
 ENU  C34  H342  single    0.970  0.020  1.090
 ENU  C35  H351  single    0.930  0.020  1.080
 ENU  C36  H361  single    0.930  0.020  1.080
 ENU  N09  H091  single    0.860  0.020  1.020

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
 ENU  H101  C10  H102  106.58  3.000
 ENU  H101  C10  N09   107.07  3.000
 ENU  H102  C10  N09   110.71  3.000
 ENU  H101  C10  C11   108.91  3.000
 ENU  H102  C10  C11   109.46  3.000
 ENU  N09   C10  C11   113.82  3.000
 ENU  H131  C13  C14   121.17  3.000
 ENU  H131  C13  C12   119.82  3.000
 ENU  C14   C13  C12   119.02  3.000
 ENU  H172  C17  H171  108.08  3.000
 ENU  H172  C17  S15   104.45  3.000
 ENU  H171  C17  S15   106.40  3.000
 ENU  H172  C17  C18   111.83  3.000
 ENU  H171  C17  C18   112.21  3.000
 ENU  S15   C17  C18   113.38  3.000
 ENU  H201  C20  C14   120.91  3.000
 ENU  H201  C20  C21   119.90  3.000
 ENU  C14   C20  C21   119.19  3.000
 ENU  H211  C21  C11   120.17  3.000
 ENU  H211  C21  C20   119.10  3.000
 ENU  C11   C21  C20   120.73  3.000
 ENU  H241  C24  C23   120.39  3.000
 ENU  H241  C24  C04   121.79  3.000
 ENU  C23   C24  C04   117.82  3.000
 ENU  H261  C26  C27   119.88  3.000
 ENU  H261  C26  C25   121.05  3.000
 ENU  C27   C26  C25   119.07  3.000
 ENU  H011  C01  H013  108.23  3.000
 ENU  H011  C01  H012  107.95  3.000
 ENU  H013  C01  H012  107.97  3.000
 ENU  H011  C01  C02   111.30  3.000
 ENU  H013  C01  C02   111.28  3.000
 ENU  H012  C01  C02   109.99  3.000
 ENU  H022  C02  H021  106.17  3.000
 ENU  H022  C02  N03   108.06  3.000
 ENU  H021  C02  N03   108.20  3.000
 ENU  H022  C02  C01   110.64  3.000
 ENU  H021  C02  C01   110.65  3.000
 ENU  N03   C02  C01   112.86  3.000
 ENU  N03   C04  C05   109.48  3.000
 ENU  N03   C04  C24   129.47  3.000
 ENU  C05   C04  C24   121.05  3.000
 ENU  C25   C05  C06   133.61  3.000
 ENU  C25   C05  C04   106.35  3.000
 ENU  C06   C05  C04   120.04  3.000
 ENU  H061  C06  C07   120.10  3.000
 ENU  H061  C06  C05   120.46  3.000
 ENU  C07   C06  C05   119.44  3.000
 ENU  C23   C07  C08   122.56  3.000
 ENU  C23   C07  C06   119.63  3.000
 ENU  C08   C07  C06   117.80  3.000
 ENU  O22   C08  N09   121.46  3.000
 ENU  N09   C08  C07   116.74  3.000
 ENU  O22   C08  C07   121.80  3.000
 ENU  C12   C11  C21   119.08  3.000
 ENU  C21   C11  C10   121.25  3.000
 ENU  C12   C11  C10   119.63  3.000
 ENU  H121  C12  C11   119.76  3.000
 ENU  H121  C12  C13   119.30  3.000
 ENU  C11   C12  C13   120.94  3.000
 ENU  S15   C14  C20   119.81  3.000
 ENU  S15   C14  C13   119.15  3.000
 ENU  C20   C14  C13   121.04  3.000
 ENU  H182  C18  H181  108.86  3.000
 ENU  H182  C18  H183  107.57  3.000
 ENU  H181  C18  H183  107.93  3.000
 ENU  H182  C18  C17   111.95  3.000
 ENU  H181  C18  C17   111.71  3.000
 ENU  H183  C18  C17   108.66  3.000
 ENU  H231  C23  C07   120.28  3.000
 ENU  H231  C23  C24   117.71  3.000
 ENU  C07   C23  C24   121.99  3.000
 ENU  C37   C25  C05   106.20  3.000
 ENU  C37   C25  C26   120.47  3.000
 ENU  C05   C25  C26   133.33  3.000
 ENU  O28   C27  C35   123.74  3.000
 ENU  C35   C27  C26   119.92  3.000
 ENU  O28   C27  C26   116.31  3.000
 ENU  H291  C29  O28   109.35  3.000
 ENU  H291  C29  C34   108.90  3.000
 ENU  O28   C29  C34   106.72  3.000
 ENU  H291  C29  C30   110.42  3.000
 ENU  O28   C29  C30   111.19  3.000
 ENU  C34   C29  C30   110.17  3.000
 ENU  H301  C30  H302  105.67  3.000
 ENU  H301  C30  C31   110.25  3.000
 ENU  H302  C30  C31   110.54  3.000
 ENU  H301  C30  C29   106.77  3.000
 ENU  H302  C30  C29   111.70  3.000
 ENU  C31   C30  C29   111.66  3.000
 ENU  H311  C31  H312  106.09  3.000
 ENU  H311  C31  C32   109.77  3.000
 ENU  H312  C31  C32   109.94  3.000
 ENU  H311  C31  C30   110.08  3.000
 ENU  H312  C31  C30   108.29  3.000
 ENU  C32   C31  C30   112.47  3.000
 ENU  H322  C32  H321  106.27  3.000
 ENU  H322  C32  C33   109.17  3.000
 ENU  H321  C32  C33   110.24  3.000
 ENU  H322  C32  C31   110.21  3.000
 ENU  H321  C32  C31   110.05  3.000
 ENU  C33   C32  C31   110.80  3.000
 ENU  H332  C33  H331  105.96  3.000
 ENU  H332  C33  C34   109.69  3.000
 ENU  H331  C33  C34   109.80  3.000
 ENU  H332  C33  C32   110.66  3.000
 ENU  H331  C33  C32   109.00  3.000
 ENU  C34   C33  C32   111.58  3.000
 ENU  H342  C34  H341  106.14  3.000
 ENU  H342  C34  C33   109.62  3.000
 ENU  H341  C34  C33   110.58  3.000
 ENU  H342  C34  C29   108.48  3.000
 ENU  H341  C34  C29   108.70  3.000
 ENU  C33   C34  C29   113.06  3.000
 ENU  H351  C35  C36   117.96  3.000
 ENU  H351  C35  C27   120.60  3.000
 ENU  C36   C35  C27   121.44  3.000
 ENU  H361  C36  C37   122.02  3.000
 ENU  H361  C36  C35   119.61  3.000
 ENU  C37   C36  C35   118.37  3.000
 ENU  N03   C37  C36   129.92  3.000
 ENU  C36   C37  C25   120.72  3.000
 ENU  N03   C37  C25   109.36  3.000
 ENU  C37   N03  C04   108.59  3.000
 ENU  C37   N03  C02   125.72  3.000
 ENU  C04   N03  C02   125.42  3.000
 ENU  H091  N09  C08   120.29  3.000
 ENU  H091  N09  C10   117.86  3.000
 ENU  C08   N09  C10   121.28  3.000
 ENU  C29   O28  C27   120.21  3.000
 ENU  O19   S15  O16   118.61  3.000
 ENU  O19   S15  C14   108.13  3.000
 ENU  O16   S15  C14   108.33  3.000
 ENU  O19   S15  C17   108.65  3.000
 ENU  O16   S15  C17   107.78  3.000
 ENU  C14   S15  C17   104.46  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
 ENU  CONST_01  C21   C11  C12  C13     0.00   0.0  0
 ENU  CONST_02  C21   C20  C14  C13     0.00   0.0  0
 ENU  CONST_03  C12   C11  C21  C20     0.00   0.0  0
 ENU  CONST_04  C12   C13  C14  C20     0.00   0.0  0
 ENU  CONST_05  C06   C07  C23  C24     0.00   0.0  0
 ENU  CONST_06  C06   C05  C04  C24     0.00   0.0  0
 ENU  CONST_07  C25   C05  C04  C24   180.00   0.0  0
 ENU  CONST_08  C37   N03  C04  C24   180.00   0.0  0
 ENU  CONST_09  C06   C05  C25  C26     0.00   0.0  0
 ENU  CONST_10  C04   C05  C25  C26   180.00   0.0  0
 ENU  CONST_11  N03   C37  C25  C26   180.00   0.0  0
 ENU  CONST_12  C36   C37  C25  C26     0.00   0.0  0
 ENU  CONST_13  C36   C35  C27  C26     0.00   0.0  0
 ENU  CONST_14  C07   C06  C05  C04     0.00   0.0  0
 ENU  CONST_15  C37   C25  C05  C04     0.00   0.0  0
 ENU  CONST_16  C07   C23  C24  C04     0.00   0.0  0
 ENU  CONST_17  C25   C37  N03  C04     0.00   0.0  0
 ENU  CONST_18  C36   C37  N03  C04   180.00   0.0  0
 ENU  CONST_19  C23   C07  C06  C05     0.00   0.0  0
 ENU  CONST_20  C27   C26  C25  C05   180.00   0.0  0
 ENU  CONST_21  N03   C37  C25  C05     0.00   0.0  0
 ENU  CONST_22  C36   C37  C25  C05   180.00   0.0  0
 ENU  CONST_23  C23   C24  C04  C05     0.00   0.0  0
 ENU  CONST_24  C37   N03  C04  C05     0.00   0.0  0
 ENU  CONST_25  C37   C25  C05  C06   180.00   0.0  0
 ENU  CONST_26  N03   C04  C05  C06   180.00   0.0  0
 ENU  CONST_27  C25   C05  C06  C07   180.00   0.0  0
 ENU  CONST_28  C14   C13  C12  C11     0.00   0.0  0
 ENU  CONST_29  C14   C20  C21  C11     0.00   0.0  0
 ENU  CONST_30  N03   C04  C24  C23   180.00   0.0  0
 ENU  CONST_31  C35   C27  C26  C25     0.00   0.0  0
 ENU  CONST_32  N03   C04  C05  C25     0.00   0.0  0
 ENU  CONST_33  C35   C36  C37  C25     0.00   0.0  0
 ENU  CONST_34  C37   C25  C26  C27     0.00   0.0  0
 ENU  CONST_35  C37   C36  C35  C27     0.00   0.0  0
 ENU  CONST_36  N03   C37  C36  C35   180.00   0.0  0
 ENU  CONST_37  C13   C12  C11  C10   180.00   0.0  0
 ENU  CONST_38  C20   C21  C11  C10   180.00   0.0  0
 ENU  CONST_39  S15   C14  C20  C21   180.00   0.0  0
 ENU  CONST_40  C08   C07  C23  C24   180.00   0.0  0
 ENU  CONST_41  C02   N03  C04  C24     0.00   0.0  0
 ENU  CONST_42  C05   C04  N03  C02   180.00   0.0  0
 ENU  CONST_43  C25   C37  N03  C02   180.00   0.0  0
 ENU  CONST_44  C36   C37  N03  C02     0.00   0.0  0
 ENU  CONST_45  C08   C07  C06  C05   180.00   0.0  0
 ENU  CONST_46  S15   C14  C13  C12   180.00   0.0  0
 ENU  CONST_47  O28   C27  C26  C25   180.00   0.0  0
 ENU  CONST_48  O28   C27  C35  C36   180.00   0.0  0
 ENU  CONST_49  H201  C20  C14  C13   180.00   0.0  0
 ENU  CONST_50  H131  C13  C14  C20   180.00   0.0  0
 ENU  CONST_51  H121  C12  C11  C21   180.00   0.0  0
 ENU  CONST_52  H351  C35  C27  C26   180.00   0.0  0
 ENU  CONST_53  H061  C06  C05  C04   180.00   0.0  0
 ENU  CONST_54  H231  C23  C24  C04   180.00   0.0  0
 ENU  CONST_55  H261  C26  C25  C05     0.00   0.0  0
 ENU  CONST_56  H241  C24  C04  C05   180.00   0.0  0
 ENU  CONST_57  H211  C21  C11  C12   180.00   0.0  0
 ENU  CONST_58  H361  C36  C37  C25   180.00   0.0  0
 ENU  CONST_59  C07   C08  N09  C10   180.00   0.0  0
 ENU  CONST_60  H091  N09  C08  C07     0.00   0.0  0
 ENU  CONST_61  O22   C08  N09  C10     0.00   0.0  0
 ENU  Var_01    C32   C33  C34  C29   -33.38  30.0  1
 ENU  Var_02    C32   C31  C30  C29   -34.98  30.0  1
 ENU  Var_03    C33   C32  C31  C30   -26.04  30.0  1
 ENU  Var_04    C34   C33  C32  C31    62.07  30.0  1
 ENU  Var_05    C35   C27  O28  C29   -25.46  30.0  2
 ENU  Var_06    O16   S15  C14  C13    32.89  30.0  2
 ENU  Var_07    N09   C10  C11  C21   -35.69  30.0  3
 ENU  Var_08    C04   N03  C02  C01   -82.61  30.0  2
 ENU  Var_09    O22   C08  C07  C06   -21.72  30.0  2
 ENU  Var_10    C11   C10  N09  C08   -71.72  30.0  1
 ENU  Var_11    C18   C17  S15  C14   -63.13  30.0  3
 ENU  Var_12    H012  C01  C02  N03  -179.94  30.0  3
 ENU  Var_13    H183  C18  C17  S15  -177.81  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
 ENU  chir_01  C29  C34  O28  C30  positiv

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
 ENU  plan-1  C10   0.020
 ENU  plan-1  C13   0.020
 ENU  plan-1  C20   0.020
 ENU  plan-1  C21   0.020
 ENU  plan-1  C11   0.020
 ENU  plan-1  C12   0.020
 ENU  plan-1  C14   0.020
 ENU  plan-1  S15   0.020
 ENU  plan-1  H131  0.020
 ENU  plan-1  H201  0.020
 ENU  plan-1  H211  0.020
 ENU  plan-1  H121  0.020
 ENU  plan-2  C24   0.020
 ENU  plan-2  C26   0.020
 ENU  plan-2  C02   0.020
 ENU  plan-2  C04   0.020
 ENU  plan-2  C05   0.020
 ENU  plan-2  C06   0.020
 ENU  plan-2  C07   0.020
 ENU  plan-2  C08   0.020
 ENU  plan-2  C23   0.020
 ENU  plan-2  C25   0.020
 ENU  plan-2  C27   0.020
 ENU  plan-2  C35   0.020
 ENU  plan-2  C36   0.020
 ENU  plan-2  C37   0.020
 ENU  plan-2  N03   0.020
 ENU  plan-2  O28   0.020
 ENU  plan-2  H241  0.020
 ENU  plan-2  H261  0.020
 ENU  plan-2  H061  0.020
 ENU  plan-2  H231  0.020
 ENU  plan-2  H351  0.020
 ENU  plan-2  H361  0.020
 ENU  plan-3  C10   0.020
 ENU  plan-3  C07   0.020
 ENU  plan-3  C08   0.020
 ENU  plan-3  N09   0.020
 ENU  plan-3  O22   0.020
 ENU  plan-3  H091  0.020

