# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 18:41:04 2021
#   Inital geometry file: a 209 line input string
#   Ligand name: (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CN[C@H]2CC(C)(C)Oc3ccc(cc23)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
 E6V  E6V  (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione  ligand  95  40  .  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_E6V
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
 E6V  C2   C  CH1   0  -0.249  27.3652   5.1896  15.9066
 E6V  C7   C  CH1   0  -0.119  30.8214   5.7237  14.3745
 E6V  C9   C  CH2   0  -0.443  31.7591   6.7418  15.0252
 E6V  C12  C  CH1   0  -0.230  31.1321   8.0770  15.4317
 E6V  C14  C  CH2   0  -0.425  32.2367   8.9834  15.9897
 E6V  C20  C  CH2   0  -0.434  30.9010  10.0304  17.9289
 E6V  C32  C  CH2   0  -0.447  29.2626   7.2113  19.4344
 E6V  C35  C  CH2   0  -0.576  27.8171   6.6967  19.3678
 E6V  C17  C  CH2   0  -0.433  31.7686  10.2577  16.6914
 E6V  C23  C  CH2   0  -0.445  31.5726   9.1709  18.9945
 E6V  C26  C  CH2   0  -0.422  30.7985   9.0593  20.3072
 E6V  C29  C  CH2   0  -0.439  29.3696   8.5374  20.1750
 E6V  C38  C  C     0   0.540  27.6570   5.6570  18.2822
 E6V  C4   C  C     0   0.551  28.3931   5.4473  14.7968
 E6V  C40  C  CH3   0  -0.677  30.4018   8.7446  14.2715
 E6V  C44  C  CH1   0   0.061  31.5532   4.3911  14.0942
 E6V  C48  C  CH2   0  -0.287  30.6896   3.4166  13.3049
 E6V  C77  C  CH3   0  -0.648  25.9359   5.2263  15.3913
 E6V  C83  C  CH1   0  -0.114  30.8401   1.2513  12.1385
 E6V  C84  C  CH2   0  -0.469  29.3510   0.9181  12.2342
 E6V  C85  C  CT    0   0.181  28.8865   0.0738  11.0509
 E6V  C86  C  CH3   0  -0.660  27.3851  -0.1508  11.1138
 E6V  C87  C  CH3   0  -0.668  29.6160  -1.2645  10.9638
 E6V  C89  C  CR6   0   0.344  30.2627   1.5007   9.6961
 E6V  C90  C  CR16  0  -0.312  31.6809   2.7409   8.1919
 E6V  C91  C  CR16  0  -0.352  30.5495   1.9791   8.4168
 E6V  C92  C  CR16  0  -0.375  32.2629   2.5497  10.4926
 E6V  C93  C  CR6   0   0.168  32.5605   3.0458   9.2316
 E6V  C94  C  CR6   0  -0.005  31.1321   1.7767  10.7511
 E6V  C95  C  CH1   0  -0.322  33.7727   3.9203   9.0060
 E6V  C96  C  CH3   0  -0.647  34.7026   3.3464   7.9382
 E6V  C97  C  CH3   0  -0.641  33.3574   5.3504   8.6580
 E6V  N1   N  NT    0  -0.455  27.5769   6.1205  17.0053
 E6V  N5   N  NH1   0  -0.625  29.6663   5.5003  15.2221
 E6V  N82  N  NH1   0  -0.600  31.3559   2.1363  13.1650
 E6V  O39  O  O     0  -0.494  27.6601   4.4614  18.5416
 E6V  O46  O  OH1   0  -0.655  32.7318   4.6177  13.3565
 E6V  O76  O  O     0  -0.483  28.0613   5.5680  13.6281
 E6V  O88  O  O2    0  -0.496  29.1141   0.8003   9.8314
 E6V  H1   H  HCH1  0   0.299  27.5692   4.1885  16.2917
 E6V  H2   H  HCH1  0   0.248  30.4569   6.1221  13.4247
 E6V  H3   H  HCH2  0   0.229  32.2197   6.2899  15.9127
 E6V  H4   H  HCH2  0   0.232  32.5735   6.9508  14.3265
 E6V  H5   H  HCH1  0   0.215  30.4027   7.8840  16.2272
 E6V  H6   H  HCH2  0   0.221  32.8569   8.4030  16.6810
 E6V  H7   H  HCH2  0   0.220  32.9013   9.2606  15.1638
 E6V  H8   H  HCH2  0   0.223  30.6401  11.0020  18.3608
 E6V  H9   H  HCH2  0   0.209  29.9495   9.5829  17.6281
 E6V  H10  H  HCH2  0   0.246  29.8914   6.4567  19.9146
 E6V  H11  H  HCH2  0   0.222  29.6644   7.3265  18.4236
 E6V  H12  H  HCH2  0   0.259  27.1260   7.5293  19.2179
 E6V  H13  H  HCH2  0   0.272  27.5467   6.2355  20.3176
 E6V  H14  H  HCH2  0   0.220  32.6554  10.8281  16.9858
 E6V  H15  H  HCH2  0   0.221  31.2246  10.8950  15.9885
 E6V  H16  H  HCH2  0   0.216  31.7613   8.1692  18.5978
 E6V  H17  H  HCH2  0   0.223  32.5614   9.5884  19.2110
 E6V  H18  H  HCH2  0   0.220  31.3556   8.4048  20.9846
 E6V  H19  H  HCH2  0   0.220  30.7655  10.0406  20.7905
 E6V  H20  H  HCH2  0   0.219  28.7465   9.2796  19.6655
 E6V  H21  H  HCH2  0   0.231  28.9394   8.4274  21.1751
 E6V  H22  H  HCH3  0   0.235  30.0291   9.7316  14.5478
 E6V  H23  H  HCH3  0   0.218  31.0685   8.8703  13.4144
 E6V  H24  H  HCH3  0   0.232  29.5412   8.1653  13.9359
 E6V  H25  H  HCH1  0   0.199  31.7868   3.9349  15.0700
 E6V  H26  H  HCH2  0   0.230  30.5104   3.8349  12.3101
 E6V  H27  H  HCH2  0   0.222  29.7108   3.3311  13.7882
 E6V  H28  H  HCH3  0   0.241  25.2504   4.9938  16.2062
 E6V  H29  H  HCH3  0   0.233  25.6657   6.2012  14.9861
 E6V  H30  H  HCH3  0   0.244  25.7864   4.4846  14.6089
 E6V  H31  H  HCH3  0   0.262  28.0469   8.1655  17.2709
 E6V  H32  H  HCH3  0   0.265  27.6172   7.7039  15.6461
 E6V  H33  H  HCH3  0   0.264  26.3563   7.8541  16.8664
 E6V  H34  H  HCH1  0   0.256  31.3978   0.3168  12.2678
 E6V  H35  H  HCH2  0   0.242  28.7578   1.8381  12.2537
 E6V  H36  H  HCH2  0   0.242  29.1446   0.3849  13.1652
 E6V  H37  H  HCH3  0   0.231  27.1325  -0.7459  11.9914
 E6V  H38  H  HCH3  0   0.235  26.8450   0.7947  11.1813
 E6V  H39  H  HCH3  0   0.236  27.0296  -0.6886  10.2334
 E6V  H40  H  HCH3  0   0.235  29.4976  -1.8270  11.8909
 E6V  H41  H  HCH3  0   0.240  29.2074  -1.8697  10.1532
 E6V  H42  H  HCH3  0   0.238  30.6852  -1.1478  10.7814
 E6V  H43  H  HCR6  0   0.240  31.8729   3.1017   7.1876
 E6V  H44  H  HCR6  0   0.249  29.8707   1.7531   7.6030
 E6V  H45  H  HCR6  0   0.249  32.9065   2.7952  11.3289
 E6V  H46  H  HCH1  0   0.233  34.3293   3.9551   9.9479
 E6V  H47  H  HCH3  0   0.229  35.0417   2.3440   8.2026
 E6V  H48  H  HCH3  0   0.217  34.2064   3.2844   6.9678
 E6V  H49  H  HCH3  0   0.227  35.5851   3.9764   7.8143
 E6V  H50  H  HCH3  0   0.228  32.7324   5.7815   9.4412
 E6V  H51  H  HCH3  0   0.225  34.2316   5.9921   8.5354
 E6V  H52  H  HCH3  0   0.217  32.7905   5.3798   7.7251
 E6V  H53  H  HNH1  0   0.392  29.8406   5.3683  16.2069
 E6V  H54  H  HNH1  0   0.346  31.3481   1.6475  14.0516
 E6V  H56  H  HOH1  0   0.453  33.4197   4.9134  13.9591
 E6V  C81  C  CH3   0  -0.566  27.3832   7.5270  16.6938

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
 E6V  C97  C95  single    1.529  0.020  1.529
 E6V  C90  C91  aromatic  1.382  0.020  1.382
 E6V  C90  C93  aromatic  1.396  0.020  1.396
 E6V  C96  C95  single    1.528  0.020  1.528
 E6V  C95  C93  single    1.512  0.020  1.512
 E6V  C91  C89  aromatic  1.396  0.020  1.396
 E6V  C93  C92  aromatic  1.387  0.020  1.387
 E6V  C89  O88  single    1.352  0.020  1.352
 E6V  C89  C94  aromatic  1.395  0.020  1.395
 E6V  O88  C85  single    1.438  0.020  1.438
 E6V  C92  C94  aromatic  1.394  0.020  1.394
 E6V  C87  C85  single    1.527  0.020  1.527
 E6V  C94  C83  single    1.512  0.020  1.512
 E6V  C85  C86  single    1.519  0.020  1.519
 E6V  C85  C84  single    1.526  0.020  1.526
 E6V  C83  C84  single    1.529  0.020  1.529
 E6V  C83  N82  single    1.450  0.020  1.450
 E6V  N82  C48  single    1.450  0.020  1.450
 E6V  C48  C44  single    1.523  0.020  1.523
 E6V  O46  C44  single    1.409  0.020  1.409
 E6V  O76  C4   double    1.221  0.020  1.221
 E6V  C44  C7   single    1.546  0.020  1.546
 E6V  C7   C9   single    1.529  0.020  1.529
 E6V  C7   N5   single    1.450  0.020  1.450
 E6V  C40  C12  single    1.525  0.020  1.525
 E6V  C4   N5   single    1.343  0.020  1.343
 E6V  C4   C2   single    1.535  0.020  1.535
 E6V  C9   C12  single    1.530  0.020  1.530
 E6V  C77  C2   single    1.520  0.020  1.520
 E6V  C12  C14  single    1.534  0.020  1.534
 E6V  C2   N1   single    1.455  0.020  1.455
 E6V  C81  N1   single    1.453  0.020  1.453
 E6V  C14  C17  single    1.528  0.020  1.528
 E6V  N1   C38  single    1.361  0.020  1.361
 E6V  C17  C20  single    1.528  0.020  1.528
 E6V  C38  O39  double    1.223  0.020  1.223
 E6V  C38  C35  single    1.512  0.020  1.512
 E6V  C20  C23  single    1.525  0.020  1.525
 E6V  C35  C32  single    1.536  0.020  1.536
 E6V  C23  C26  single    1.528  0.020  1.528
 E6V  C32  C29  single    1.523  0.020  1.523
 E6V  C29  C26  single    1.527  0.020  1.527
 E6V  C2   H1   single    0.970  0.020  1.090
 E6V  C7   H2   single    0.970  0.020  1.090
 E6V  C9   H3   single    0.970  0.020  1.090
 E6V  C9   H4   single    0.970  0.020  1.090
 E6V  C12  H5   single    0.970  0.020  1.090
 E6V  C14  H6   single    0.970  0.020  1.090
 E6V  C14  H7   single    0.970  0.020  1.090
 E6V  C20  H8   single    0.970  0.020  1.090
 E6V  C20  H9   single    0.970  0.020  1.090
 E6V  C32  H10  single    0.970  0.020  1.090
 E6V  C32  H11  single    0.970  0.020  1.090
 E6V  C35  H12  single    0.970  0.020  1.090
 E6V  C35  H13  single    0.970  0.020  1.090
 E6V  C17  H14  single    0.970  0.020  1.090
 E6V  C17  H15  single    0.970  0.020  1.090
 E6V  C23  H16  single    0.970  0.020  1.090
 E6V  C23  H17  single    0.970  0.020  1.090
 E6V  C26  H18  single    0.970  0.020  1.090
 E6V  C26  H19  single    0.970  0.020  1.090
 E6V  C29  H20  single    0.970  0.020  1.090
 E6V  C29  H21  single    0.970  0.020  1.090
 E6V  C40  H22  single    0.970  0.020  1.090
 E6V  C40  H23  single    0.970  0.020  1.090
 E6V  C40  H24  single    0.970  0.020  1.090
 E6V  C44  H25  single    0.970  0.020  1.090
 E6V  C48  H26  single    0.970  0.020  1.090
 E6V  C48  H27  single    0.970  0.020  1.090
 E6V  C77  H28  single    0.970  0.020  1.090
 E6V  C77  H29  single    0.970  0.020  1.090
 E6V  C77  H30  single    0.970  0.020  1.090
 E6V  C81  H31  single    0.970  0.020  1.090
 E6V  C81  H32  single    0.970  0.020  1.090
 E6V  C81  H33  single    0.970  0.020  1.090
 E6V  C83  H34  single    0.970  0.020  1.090
 E6V  C84  H35  single    0.970  0.020  1.090
 E6V  C84  H36  single    0.970  0.020  1.090
 E6V  C86  H37  single    0.970  0.020  1.090
 E6V  C86  H38  single    0.970  0.020  1.090
 E6V  C86  H39  single    0.970  0.020  1.090
 E6V  C87  H40  single    0.970  0.020  1.090
 E6V  C87  H41  single    0.970  0.020  1.090
 E6V  C87  H42  single    0.970  0.020  1.090
 E6V  C90  H43  single    0.930  0.020  1.080
 E6V  C91  H44  single    0.930  0.020  1.080
 E6V  C92  H45  single    0.930  0.020  1.080
 E6V  C95  H46  single    0.970  0.020  1.090
 E6V  C96  H47  single    0.970  0.020  1.090
 E6V  C96  H48  single    0.970  0.020  1.090
 E6V  C96  H49  single    0.970  0.020  1.090
 E6V  C97  H50  single    0.970  0.020  1.090
 E6V  C97  H51  single    0.970  0.020  1.090
 E6V  C97  H52  single    0.970  0.020  1.090
 E6V  N5   H53  single    0.860  0.020  1.020
 E6V  N82  H54  single    0.890  0.020  1.040
 E6V  O46  H56  single    0.850  0.020  0.980

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
 E6V  H1   C2   N1   107.04  3.000
 E6V  H1   C2   C77  108.50  3.000
 E6V  N1   C2   C77  112.16  3.000
 E6V  H1   C2   C4   106.50  3.000
 E6V  N1   C2   C4   109.95  3.000
 E6V  C77  C2   C4   112.38  3.000
 E6V  H2   C7   N5   107.37  3.000
 E6V  H2   C7   C44  108.34  3.000
 E6V  N5   C7   C44  110.50  3.000
 E6V  H2   C7   C9   109.37  3.000
 E6V  N5   C7   C9   110.02  3.000
 E6V  C44  C7   C9   111.15  3.000
 E6V  H4   C9   H3   106.43  3.000
 E6V  H4   C9   C12  107.96  3.000
 E6V  H3   C9   C12  108.45  3.000
 E6V  H4   C9   C7   108.18  3.000
 E6V  H3   C9   C7   109.11  3.000
 E6V  C12  C9   C7   116.28  3.000
 E6V  H5   C12  C40  108.09  3.000
 E6V  H5   C12  C14  108.61  3.000
 E6V  C40  C12  C14  111.29  3.000
 E6V  H5   C12  C9   108.17  3.000
 E6V  C14  C12  C9   108.49  3.000
 E6V  C40  C12  C9   112.10  3.000
 E6V  H7   C14  H6   105.45  3.000
 E6V  H7   C14  C17  108.71  3.000
 E6V  H6   C14  C17  109.00  3.000
 E6V  H7   C14  C12  108.18  3.000
 E6V  H6   C14  C12  108.93  3.000
 E6V  C17  C14  C12  116.05  3.000
 E6V  H9   C20  H8   105.33  3.000
 E6V  H9   C20  C23  110.16  3.000
 E6V  H8   C20  C23  109.23  3.000
 E6V  H9   C20  C17  109.40  3.000
 E6V  H8   C20  C17  108.83  3.000
 E6V  C23  C20  C17  113.56  3.000
 E6V  H11  C32  H10  105.51  3.000
 E6V  H11  C32  C29  109.39  3.000
 E6V  H10  C32  C29  110.31  3.000
 E6V  H11  C32  C35  109.94  3.000
 E6V  H10  C32  C35  109.21  3.000
 E6V  C29  C32  C35  112.27  3.000
 E6V  H13  C35  H12  106.57  3.000
 E6V  H13  C35  C38  107.97  3.000
 E6V  H12  C35  C38  111.02  3.000
 E6V  H13  C35  C32  109.73  3.000
 E6V  H12  C35  C32  110.25  3.000
 E6V  C38  C35  C32  111.18  3.000
 E6V  H15  C17  H14  105.79  3.000
 E6V  H15  C17  C20  108.95  3.000
 E6V  H14  C17  C20  108.64  3.000
 E6V  H15  C17  C14  110.07  3.000
 E6V  H14  C17  C14  108.05  3.000
 E6V  C20  C17  C14  114.94  3.000
 E6V  H17  C23  H16  105.37  3.000
 E6V  H17  C23  C26  108.39  3.000
 E6V  H16  C23  C26  109.40  3.000
 E6V  H17  C23  C20  108.72  3.000
 E6V  H16  C23  C20  109.80  3.000
 E6V  C26  C23  C20  114.74  3.000
 E6V  H19  C26  H18  106.15  3.000
 E6V  H19  C26  C29  108.45  3.000
 E6V  H18  C26  C29  109.00  3.000
 E6V  H19  C26  C23  109.22  3.000
 E6V  H18  C26  C23  108.52  3.000
 E6V  C29  C26  C23  115.13  3.000
 E6V  H21  C29  H20  105.64  3.000
 E6V  H21  C29  C26  108.85  3.000
 E6V  H20  C29  C26  109.95  3.000
 E6V  H21  C29  C32  109.23  3.000
 E6V  H20  C29  C32  108.91  3.000
 E6V  C26  C29  C32  113.93  3.000
 E6V  O39  C38  N1   122.14  3.000
 E6V  O39  C38  C35  121.31  3.000
 E6V  N1   C38  C35  116.48  3.000
 E6V  O76  C4   N5   123.83  3.000
 E6V  N5   C4   C2   114.36  3.000
 E6V  O76  C4   C2   121.80  3.000
 E6V  H24  C40  H23  107.53  3.000
 E6V  H24  C40  H22  106.80  3.000
 E6V  H23  C40  H22  107.63  3.000
 E6V  H24  C40  C12  112.31  3.000
 E6V  H23  C40  C12  110.78  3.000
 E6V  H22  C40  C12  111.54  3.000
 E6V  H25  C44  O46  110.66  3.000
 E6V  H25  C44  C48  108.32  3.000
 E6V  O46  C44  C48  107.82  3.000
 E6V  H25  C44  C7   107.25  3.000
 E6V  O46  C44  C7   110.63  3.000
 E6V  C48  C44  C7   112.16  3.000
 E6V  H27  C48  H26  106.55  3.000
 E6V  H27  C48  N82  112.60  3.000
 E6V  H26  C48  N82  108.97  3.000
 E6V  H27  C48  C44  109.16  3.000
 E6V  H26  C48  C44  108.64  3.000
 E6V  N82  C48  C44  110.76  3.000
 E6V  H30  C77  H29  107.96  3.000
 E6V  H30  C77  H28  107.80  3.000
 E6V  H29  C77  H28  108.24  3.000
 E6V  H30  C77  C2   110.88  3.000
 E6V  H29  C77  C2   112.38  3.000
 E6V  H28  C77  C2   109.44  3.000
 E6V  H34  C83  N82  104.83  3.000
 E6V  H34  C83  C94  107.84  3.000
 E6V  N82  C83  C94  111.64  3.000
 E6V  H34  C83  C84  107.60  3.000
 E6V  N82  C83  C84  115.79  3.000
 E6V  C94  C83  C84  108.74  3.000
 E6V  H36  C84  H35  107.01  3.000
 E6V  H36  C84  C85  109.47  3.000
 E6V  H35  C84  C85  108.29  3.000
 E6V  H36  C84  C83  110.10  3.000
 E6V  H35  C84  C83  110.22  3.000
 E6V  C85  C84  C83  111.62  3.000
 E6V  O88  C85  C87  108.60  3.000
 E6V  C87  C85  C86  110.18  3.000
 E6V  O88  C85  C86  105.44  3.000
 E6V  C86  C85  C84  110.52  3.000
 E6V  C87  C85  C84  112.57  3.000
 E6V  O88  C85  C84  109.27  3.000
 E6V  H39  C86  H38  108.41  3.000
 E6V  H39  C86  H37  107.76  3.000
 E6V  H38  C86  H37  107.97  3.000
 E6V  H39  C86  C85  111.19  3.000
 E6V  H38  C86  C85  111.32  3.000
 E6V  H37  C86  C85  110.06  3.000
 E6V  H42  C87  H41  107.59  3.000
 E6V  H42  C87  H40  107.68  3.000
 E6V  H41  C87  H40  107.74  3.000
 E6V  H42  C87  C85  112.59  3.000
 E6V  H41  C87  C85  110.47  3.000
 E6V  H40  C87  C85  110.59  3.000
 E6V  O88  C89  C94  123.80  3.000
 E6V  C94  C89  C91  119.83  3.000
 E6V  O88  C89  C91  116.36  3.000
 E6V  H43  C90  C93  120.38  3.000
 E6V  H43  C90  C91  118.62  3.000
 E6V  C93  C90  C91  121.00  3.000
 E6V  H44  C91  C90  120.36  3.000
 E6V  H44  C91  C89  119.22  3.000
 E6V  C90  C91  C89  120.42  3.000
 E6V  H45  C92  C94  117.68  3.000
 E6V  H45  C92  C93  119.54  3.000
 E6V  C94  C92  C93  122.74  3.000
 E6V  C95  C93  C92  120.97  3.000
 E6V  C92  C93  C90  117.64  3.000
 E6V  C95  C93  C90  121.37  3.000
 E6V  C92  C94  C89  118.37  3.000
 E6V  C92  C94  C83  121.29  3.000
 E6V  C89  C94  C83  120.33  3.000
 E6V  H46  C95  C97  107.70  3.000
 E6V  H46  C95  C96  107.70  3.000
 E6V  C97  C95  C96  110.95  3.000
 E6V  H46  C95  C93  107.32  3.000
 E6V  C96  C95  C93  112.03  3.000
 E6V  C97  C95  C93  110.92  3.000
 E6V  H49  C96  H48  107.42  3.000
 E6V  H49  C96  H47  107.85  3.000
 E6V  H48  C96  H47  107.73  3.000
 E6V  H49  C96  C95  110.77  3.000
 E6V  H48  C96  C95  111.47  3.000
 E6V  H47  C96  C95  111.41  3.000
 E6V  H52  C97  H51  107.70  3.000
 E6V  H52  C97  H50  107.78  3.000
 E6V  H51  C97  H50  107.90  3.000
 E6V  H52  C97  C95  111.13  3.000
 E6V  H51  C97  C95  110.97  3.000
 E6V  H50  C97  C95  111.21  3.000
 E6V  C81  N1   C38  122.58  3.000
 E6V  C38  N1   C2   119.94  3.000
 E6V  C81  N1   C2   115.96  3.000
 E6V  H53  N5   C4   117.88  3.000
 E6V  H53  N5   C7   116.95  3.000
 E6V  C4   N5   C7   125.17  3.000
 E6V  H54  N82  C83  108.82  3.000
 E6V  H54  N82  C48  109.77  3.000
 E6V  C83  N82  C48  116.34  3.000
 E6V  H56  O46  C44  108.66  3.000
 E6V  C89  O88  C85  118.76  3.000
 E6V  H33  C81  H32  107.81  3.000
 E6V  H33  C81  H31  108.33  3.000
 E6V  H32  C81  H31  106.52  3.000
 E6V  H33  C81  N1   112.43  3.000
 E6V  H32  C81  N1   109.58  3.000
 E6V  H31  C81  N1   111.92  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
 E6V  CONST_01  C93  C90  C91  C89     0.00   0.0  0
 E6V  CONST_02  C93  C92  C94  C89     0.00   0.0  0
 E6V  CONST_03  C94  C89  C91  C90     0.00   0.0  0
 E6V  CONST_04  C94  C92  C93  C90     0.00   0.0  0
 E6V  CONST_05  C92  C93  C90  C91     0.00   0.0  0
 E6V  CONST_06  C92  C94  C89  C91     0.00   0.0  0
 E6V  CONST_07  C7   N5   C4   C2    180.00   0.0  0
 E6V  CONST_08  C35  C38  N1   C2    180.00   0.0  0
 E6V  CONST_09  C95  C93  C90  C91   180.00   0.0  0
 E6V  CONST_10  C95  C93  C92  C94   180.00   0.0  0
 E6V  CONST_11  O39  C38  N1   C2      0.00   0.0  0
 E6V  CONST_12  O76  C4   N5   C7      0.00   0.0  0
 E6V  CONST_13  C81  N1   C38  C35     0.00   0.0  0
 E6V  CONST_14  H45  C92  C94  C83     0.00   0.0  0
 E6V  CONST_15  H43  C90  C91  C89   180.00   0.0  0
 E6V  CONST_16  H44  C91  C90  C93   180.00   0.0  0
 E6V  CONST_17  H53  N5   C4   C2      0.00   0.0  0
 E6V  CONST_18  O39  C38  N1   C81   180.00   0.0  0
 E6V  Var_01    C20  C17  C14  C12    61.61  30.0  1
 E6V  Var_02    C23  C20  C17  C14    57.01  30.0  1
 E6V  Var_03    C29  C26  C23  C20    56.18  30.0  1
 E6V  Var_04    N1   C38  C35  C32   -77.61  30.0  1
 E6V  Var_05    C23  C26  C29  C32    53.62  30.0  1
 E6V  Var_06    C26  C29  C32  C35   177.92  30.0  1
 E6V  Var_07    C26  C23  C20  C17   173.27  30.0  1
 E6V  Var_08    C38  C35  C32  C29   161.61  30.0  1
 E6V  Var_09    O88  C85  C84  C83   -59.98  30.0  1
 E6V  Var_10    C91  C89  O88  C85   168.49  30.0  1
 E6V  Var_11    C97  C95  C93  C90    66.16  30.0  2
 E6V  Var_12    H31  C81  N1   C2   -147.31  30.0  3
 E6V  Var_13    H40  C87  C85  C84    56.62  30.0  3
 E6V  Var_14    H37  C86  C85  C84   -64.99  30.0  3
 E6V  Var_15    C83  N82  C48  C44  -163.14  30.0  1
 E6V  Var_16    H50  C97  C95  C93    57.55  30.0  3
 E6V  Var_17    H47  C96  C95  C93   -58.15  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
 E6V  chir_01  C2   C4   C77  N1   positiv
 E6V  chir_02  C7   N5   C44  C9   positiv
 E6V  chir_03  C12  C40  C9   C14  negativ
 E6V  chir_04  C44  O46  C7   C48  negativ
 E6V  chir_05  C83  N82  C84  C94  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
 E6V  plan-1  C2   0.020
 E6V  plan-1  C35  0.020
 E6V  plan-1  C38  0.020
 E6V  plan-1  N1   0.020
 E6V  plan-1  O39  0.020
 E6V  plan-1  C81  0.020
 E6V  plan-2  C83  0.020
 E6V  plan-2  C89  0.020
 E6V  plan-2  C90  0.020
 E6V  plan-2  C91  0.020
 E6V  plan-2  C92  0.020
 E6V  plan-2  C93  0.020
 E6V  plan-2  C94  0.020
 E6V  plan-2  C95  0.020
 E6V  plan-2  O88  0.020
 E6V  plan-2  H43  0.020
 E6V  plan-2  H44  0.020
 E6V  plan-2  H45  0.020
 E6V  plan-3  C2   0.020
 E6V  plan-3  C7   0.020
 E6V  plan-3  C4   0.020
 E6V  plan-3  N5   0.020
 E6V  plan-3  O76  0.020
 E6V  plan-3  H53  0.020

