# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 12:49:06 2022
#   Inital geometry file: a 225 line input string
#   Ligand name: (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(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
 6IX  6IX  "(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide"
  ligand  97  44  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6IX
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
 6IX  C13  C  C     0   0.558  162.2332  168.8036  154.3130
 6IX  C15  C  CH1   0  -0.253  162.1167  168.7976  156.7690
 6IX  C20  C  CH3   0  -0.653  164.8197  172.2902  157.0334
 6IX  C21  C  CH3   0  -0.688  162.8053  173.4118  156.0919
 6IX  C24  C  CR6   0   0.128  161.3713  166.3909  156.9699
 6IX  C26  C  CR16  0  -0.315  161.3476  164.0390  156.3689
 6IX  C01  C  CH3   0  -0.631  156.6019  164.7523  148.8213
 6IX  C03  C  CH3   0  -0.663  158.1348  162.9964  147.9700
 6IX  C04  C  CH3   0  -0.632  157.4187  162.9428  150.3483
 6IX  C05  C  CR6   0   0.165  158.9759  164.7372  149.6085
 6IX  C06  C  CR16  0  -0.317  160.2289  164.6713  149.0072
 6IX  C07  C  CR16  0  -0.293  161.2973  165.4328  149.4731
 6IX  C08  C  CR6   0   0.061  161.1491  166.2984  150.5465
 6IX  C12  C  CH1   0  -0.138  163.0433  168.3540  153.0939
 6IX  C16  C  C     0   0.605  162.8339  169.9687  157.4594
 6IX  C18  C  CT    0   0.101  163.3004  172.4207  157.1435
 6IX  C19  C  CH3   0  -0.638  162.8977  172.9182  158.5317
 6IX  C23  C  CH2   0  -0.511  162.0496  167.5535  157.6485
 6IX  C25  C  CR16  0  -0.309  161.9719  165.1363  156.9497
 6IX  C27  C  CR6   0   0.340  160.0954  164.1840  155.7893
 6IX  C29  C  CH2   0  -0.242  159.3716  162.9818  153.8805
 6IX  C30  C  CR6   0   0.060  160.5976  162.3438  153.2807
 6IX  C31  C  CR16  0  -0.284  161.2422  161.2831  153.9136
 6IX  C32  C  CR16  0  -0.243  162.3360  160.6699  153.3190
 6IX  C33  C  CR16  0  -0.262  162.7959  161.1026  152.0807
 6IX  C34  C  CR16  0  -0.257  162.1559  162.1555  151.4430
 6IX  C35  C  CR16  0  -0.287  161.0663  162.7731  152.0440
 6IX  C36  C  CR16  0  -0.315  159.4875  165.4359  155.7799
 6IX  C37  C  CR16  0  -0.286  160.1184  166.5192  156.3707
 6IX  C39  C  CH2   0  -0.461  163.2980  169.5705  152.2075
 6IX  C40  C  CH1   0  -0.257  164.0265  170.7236  152.9080
 6IX  C41  C  CH3   0  -0.662  165.4127  170.3273  153.4071
 6IX  C42  C  CH3   0  -0.647  164.1259  171.9104  151.9548
 6IX  C43  C  CR16  0  -0.264  159.8908  166.3890  151.1399
 6IX  C44  C  CR16  0  -0.293  158.8332  165.6224  150.6820
 6IX  N10  N  NT    0  -0.433  162.2702  167.2789  152.4808
 6IX  N14  N  NH1   0  -0.619  162.7711  168.5147  155.5110
 6IX  O22  O  O     0  -0.482  163.5181  169.8070  158.4576
 6IX  O28  O  O2    0  -0.496  159.4401  163.0943  155.2936
 6IX  O38  O  O     0  -0.489  161.1632  169.3807  154.1841
 6IX  H1   H  HCH1  0   0.290  161.1024  169.1219  156.5295
 6IX  H2   H  HCH3  0   0.238  165.2273  171.6200  157.7880
 6IX  H3   H  HCH3  0   0.236  165.1024  171.9144  156.0487
 6IX  H4   H  HCH3  0   0.227  165.2857  173.2671  157.1692
 6IX  H5   H  HCH3  0   0.243  163.2506  174.3917  156.2611
 6IX  H6   H  HCH3  0   0.245  163.0784  173.0904  155.0843
 6IX  H7   H  HCH3  0   0.238  161.7201  173.5255  156.1332
 6IX  H8   H  HCR6  0   0.260  161.8292  163.0693  156.3823
 6IX  H9   H  HCH3  0   0.228  156.2715  165.3573  149.6663
 6IX  H10  H  HCH3  0   0.226  156.8443  165.4288  147.9996
 6IX  H11  H  HCH3  0   0.226  155.7554  164.1375  148.5083
 6IX  H12  H  HCH3  0   0.228  158.9500  162.2998  148.1755
 6IX  H13  H  HCH3  0   0.236  157.2626  162.4025  147.6922
 6IX  H14  H  HCH3  0   0.228  158.4134  163.5955  147.1010
 6IX  H15  H  HCH3  0   0.227  157.1110  163.5082  151.2295
 6IX  H16  H  HCH3  0   0.226  156.5856  162.2948  150.0670
 6IX  H17  H  HCH3  0   0.227  158.2574  162.3065  150.6375
 6IX  H18  H  HCR6  0   0.247  160.4022  164.0026  148.1749
 6IX  H19  H  HCR6  0   0.240  162.2650  165.3336  148.9935
 6IX  H20  H  HCH2  0   0.210  163.2507  166.6864  150.6814
 6IX  H21  H  HCH2  0   0.265  162.2353  168.1139  150.5766
 6IX  H22  H  HCH3  0   0.247  162.3317  166.1249  154.2339
 6IX  H23  H  HCH3  0   0.251  161.8230  165.2568  152.8038
 6IX  H24  H  HCH3  0   0.201  163.5335  165.6525  153.0229
 6IX  H25  H  HCH1  0   0.228  164.0219  167.9673  153.4201
 6IX  H26  H  HCH3  0   0.237  163.2401  172.2477  159.3175
 6IX  H27  H  HCH3  0   0.225  163.3345  173.9011  158.7152
 6IX  H28  H  HCH3  0   0.226  161.8135  173.0130  158.6087
 6IX  H29  H  HCH2  0   0.256  163.0559  167.2590  157.9525
 6IX  H30  H  HCH2  0   0.265  161.5152  167.8124  158.5663
 6IX  H31  H  HCR6  0   0.250  162.9479  165.0046  157.4023
 6IX  H32  H  HCH2  0   0.236  159.1893  163.9564  153.4130
 6IX  H33  H  HCH2  0   0.251  158.4961  162.3619  153.6730
 6IX  H34  H  HCR6  0   0.249  160.8939  160.9307  154.8765
 6IX  H35  H  HCR6  0   0.253  162.8296  159.8488  153.8230
 6IX  H36  H  HCR6  0   0.253  163.6488  160.6221  151.6189
 6IX  H37  H  HCR6  0   0.250  162.5059  162.5051  150.4799
 6IX  H38  H  HCR6  0   0.276  160.5779  163.5996  151.5423
 6IX  H39  H  HCR6  0   0.264  158.5067  165.5592  155.3359
 6IX  H40  H  HCR6  0   0.252  159.6072  167.4745  156.3709
 6IX  H41  H  HCH2  0   0.235  162.3450  169.9388  151.8179
 6IX  H42  H  HCH2  0   0.241  163.8975  169.2655  151.3446
 6IX  H43  H  HCH1  0   0.229  163.4332  171.0490  153.7704
 6IX  H44  H  HCH3  0   0.226  165.3757  169.5682  154.1891
 6IX  H45  H  HCH3  0   0.220  166.0242  169.9383  152.5892
 6IX  H46  H  HCH3  0   0.231  165.9326  171.1915  153.8240
 6IX  H47  H  HCH3  0   0.227  164.6008  172.7642  152.4407
 6IX  H48  H  HCH3  0   0.215  164.7200  171.6546  151.0744
 6IX  H49  H  HCH3  0   0.225  163.1404  172.2285  151.6106
 6IX  H50  H  HCR6  0   0.238  159.7496  167.0500  151.9864
 6IX  H51  H  HCR6  0   0.243  157.8785  165.7093  151.1871
 6IX  H53  H  HNH1  0   0.405  163.6653  168.0474  155.5410
 6IX  H54  H  HNH1  0   0.403  162.0317  171.1407  156.0370
 6IX  N17  N  NH1   0  -0.659  162.6459  171.1421  156.8378
 6IX  C09  C  CH2   0  -0.319  162.3084  167.1305  151.0427
 6IX  C11  C  CH3   0  -0.547  162.5066  166.0238  153.1628
 6IX  C02  C  CT    0  -0.167  157.8003  163.8653  149.1816

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
 6IX  C03  C02  single    1.528  0.020  1.528
 6IX  C06  C07  aromatic  1.392  0.020  1.392
 6IX  C06  C05  aromatic  1.391  0.020  1.391
 6IX  C02  C01  single    1.534  0.020  1.534
 6IX  C02  C05  single    1.525  0.020  1.525
 6IX  C02  C04  single    1.535  0.020  1.535
 6IX  C07  C08  aromatic  1.387  0.020  1.387
 6IX  C05  C44  aromatic  1.399  0.020  1.399
 6IX  C08  C09  single    1.511  0.020  1.511
 6IX  C08  C43  aromatic  1.394  0.020  1.394
 6IX  C44  C43  aromatic  1.384  0.020  1.384
 6IX  C09  N10  single    1.446  0.020  1.446
 6IX  C42  C40  single    1.525  0.020  1.525
 6IX  C34  C35  aromatic  1.389  0.020  1.389
 6IX  C34  C33  aromatic  1.387  0.020  1.387
 6IX  C39  C40  single    1.533  0.020  1.533
 6IX  C39  C12  single    1.527  0.020  1.527
 6IX  C35  C30  aromatic  1.391  0.020  1.391
 6IX  N10  C11  single    1.448  0.020  1.448
 6IX  N10  C12  single    1.459  0.020  1.459
 6IX  C40  C41  single    1.526  0.020  1.526
 6IX  C33  C32  aromatic  1.390  0.020  1.390
 6IX  C12  C13  single    1.531  0.020  1.531
 6IX  C30  C29  single    1.507  0.020  1.507
 6IX  C30  C31  aromatic  1.393  0.020  1.393
 6IX  C32  C31  aromatic  1.388  0.020  1.388
 6IX  C29  O28  single    1.419  0.020  1.419
 6IX  O38  C13  double    1.223  0.020  1.223
 6IX  C13  N14  single    1.345  0.020  1.345
 6IX  O28  C27  single    1.365  0.020  1.365
 6IX  N14  C15  single    1.446  0.020  1.446
 6IX  C21  C18  single    1.528  0.020  1.528
 6IX  C27  C26  aromatic  1.387  0.020  1.387
 6IX  C27  C36  aromatic  1.392  0.020  1.392
 6IX  C26  C25  aromatic  1.390  0.020  1.390
 6IX  C36  C37  aromatic  1.386  0.020  1.386
 6IX  N17  C18  single    1.469  0.020  1.469
 6IX  N17  C16  single    1.341  0.020  1.341
 6IX  C25  C24  aromatic  1.391  0.020  1.391
 6IX  C15  C16  single    1.537  0.020  1.537
 6IX  C15  C23  single    1.525  0.020  1.525
 6IX  C37  C24  aromatic  1.395  0.020  1.395
 6IX  C18  C20  single    1.529  0.020  1.529
 6IX  C18  C19  single    1.529  0.020  1.529
 6IX  C24  C23  single    1.507  0.020  1.507
 6IX  C16  O22  double    1.221  0.020  1.221
 6IX  C15  H1   single    0.970  0.020  1.090
 6IX  C20  H2   single    0.970  0.020  1.090
 6IX  C20  H3   single    0.970  0.020  1.090
 6IX  C20  H4   single    0.970  0.020  1.090
 6IX  C21  H5   single    0.970  0.020  1.090
 6IX  C21  H6   single    0.970  0.020  1.090
 6IX  C21  H7   single    0.970  0.020  1.090
 6IX  C26  H8   single    0.930  0.020  1.080
 6IX  C01  H9   single    0.970  0.020  1.090
 6IX  C01  H10  single    0.970  0.020  1.090
 6IX  C01  H11  single    0.970  0.020  1.090
 6IX  C03  H12  single    0.970  0.020  1.090
 6IX  C03  H13  single    0.970  0.020  1.090
 6IX  C03  H14  single    0.970  0.020  1.090
 6IX  C04  H15  single    0.970  0.020  1.090
 6IX  C04  H16  single    0.970  0.020  1.090
 6IX  C04  H17  single    0.970  0.020  1.090
 6IX  C06  H18  single    0.930  0.020  1.080
 6IX  C07  H19  single    0.930  0.020  1.080
 6IX  C09  H20  single    0.970  0.020  1.090
 6IX  C09  H21  single    0.970  0.020  1.090
 6IX  C11  H22  single    0.970  0.020  1.090
 6IX  C11  H23  single    0.970  0.020  1.090
 6IX  C11  H24  single    0.970  0.020  1.090
 6IX  C12  H25  single    0.970  0.020  1.090
 6IX  C19  H26  single    0.970  0.020  1.090
 6IX  C19  H27  single    0.970  0.020  1.090
 6IX  C19  H28  single    0.970  0.020  1.090
 6IX  C23  H29  single    0.970  0.020  1.090
 6IX  C23  H30  single    0.970  0.020  1.090
 6IX  C25  H31  single    0.930  0.020  1.080
 6IX  C29  H32  single    0.970  0.020  1.090
 6IX  C29  H33  single    0.970  0.020  1.090
 6IX  C31  H34  single    0.930  0.020  1.080
 6IX  C32  H35  single    0.930  0.020  1.080
 6IX  C33  H36  single    0.930  0.020  1.080
 6IX  C34  H37  single    0.930  0.020  1.080
 6IX  C35  H38  single    0.930  0.020  1.080
 6IX  C36  H39  single    0.930  0.020  1.080
 6IX  C37  H40  single    0.930  0.020  1.080
 6IX  C39  H41  single    0.970  0.020  1.090
 6IX  C39  H42  single    0.970  0.020  1.090
 6IX  C40  H43  single    0.970  0.020  1.090
 6IX  C41  H44  single    0.970  0.020  1.090
 6IX  C41  H45  single    0.970  0.020  1.090
 6IX  C41  H46  single    0.970  0.020  1.090
 6IX  C42  H47  single    0.970  0.020  1.090
 6IX  C42  H48  single    0.970  0.020  1.090
 6IX  C42  H49  single    0.970  0.020  1.090
 6IX  C43  H50  single    0.930  0.020  1.080
 6IX  C44  H51  single    0.930  0.020  1.080
 6IX  N14  H53  single    0.860  0.020  1.020
 6IX  N17  H54  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
 6IX  O38  C13  N14  123.06  3.000
 6IX  N14  C13  C12  115.76  3.000
 6IX  O38  C13  C12  121.18  3.000
 6IX  H1   C15  N14  106.73  3.000
 6IX  H1   C15  C23  109.15  3.000
 6IX  N14  C15  C23  111.23  3.000
 6IX  H1   C15  C16  107.81  3.000
 6IX  C23  C15  C16  112.52  3.000
 6IX  N14  C15  C16  109.19  3.000
 6IX  H4   C20  H3   108.07  3.000
 6IX  H4   C20  H2   107.76  3.000
 6IX  H3   C20  H2   108.45  3.000
 6IX  H4   C20  C18  109.83  3.000
 6IX  H3   C20  C18  110.60  3.000
 6IX  H2   C20  C18  112.01  3.000
 6IX  H7   C21  H6   108.31  3.000
 6IX  H7   C21  H5   107.86  3.000
 6IX  H6   C21  H5   107.80  3.000
 6IX  H7   C21  C18  111.32  3.000
 6IX  H6   C21  C18  111.29  3.000
 6IX  H5   C21  C18  110.13  3.000
 6IX  C37  C24  C25  117.68  3.000
 6IX  C37  C24  C23  121.79  3.000
 6IX  C25  C24  C23  120.51  3.000
 6IX  H8   C26  C27  120.01  3.000
 6IX  H8   C26  C25  120.14  3.000
 6IX  C27  C26  C25  119.84  3.000
 6IX  H11  C01  H10  107.77  3.000
 6IX  H11  C01  H9   107.44  3.000
 6IX  H10  C01  H9   107.86  3.000
 6IX  H11  C01  C02  110.33  3.000
 6IX  H10  C01  C02  111.20  3.000
 6IX  H9   C01  C02  112.06  3.000
 6IX  H14  C03  H13  107.46  3.000
 6IX  H14  C03  H12  108.02  3.000
 6IX  H13  C03  H12  107.30  3.000
 6IX  H14  C03  C02  112.03  3.000
 6IX  H13  C03  C02  109.66  3.000
 6IX  H12  C03  C02  112.15  3.000
 6IX  H17  C04  H16  107.96  3.000
 6IX  H17  C04  H15  107.74  3.000
 6IX  H16  C04  H15  107.47  3.000
 6IX  H17  C04  C02  111.13  3.000
 6IX  H16  C04  C02  110.51  3.000
 6IX  H15  C04  C02  111.86  3.000
 6IX  C44  C05  C06  116.97  3.000
 6IX  C44  C05  C02  119.88  3.000
 6IX  C06  C05  C02  123.11  3.000
 6IX  H18  C06  C07  118.21  3.000
 6IX  H18  C06  C05  120.40  3.000
 6IX  C07  C06  C05  121.37  3.000
 6IX  H19  C07  C08  119.65  3.000
 6IX  H19  C07  C06  119.13  3.000
 6IX  C08  C07  C06  121.22  3.000
 6IX  C43  C08  C09  121.13  3.000
 6IX  C43  C08  C07  117.80  3.000
 6IX  C09  C08  C07  121.06  3.000
 6IX  H25  C12  N10  109.66  3.000
 6IX  H25  C12  C39  107.66  3.000
 6IX  N10  C12  C39  115.56  3.000
 6IX  H25  C12  C13  109.72  3.000
 6IX  N10  C12  C13  105.69  3.000
 6IX  C39  C12  C13  108.46  3.000
 6IX  O22  C16  N17  124.99  3.000
 6IX  O22  C16  C15  121.86  3.000
 6IX  N17  C16  C15  113.14  3.000
 6IX  N17  C18  C19  110.79  3.000
 6IX  C19  C18  C21  109.18  3.000
 6IX  N17  C18  C21  106.09  3.000
 6IX  C19  C18  C20  110.79  3.000
 6IX  N17  C18  C20  110.71  3.000
 6IX  C21  C18  C20  109.14  3.000
 6IX  H28  C19  H27  107.92  3.000
 6IX  H28  C19  H26  108.37  3.000
 6IX  H27  C19  H26  107.92  3.000
 6IX  H28  C19  C18  110.74  3.000
 6IX  H27  C19  C18  109.90  3.000
 6IX  H26  C19  C18  111.86  3.000
 6IX  H30  C23  H29  106.31  3.000
 6IX  H30  C23  C24  109.91  3.000
 6IX  H29  C23  C24  109.40  3.000
 6IX  H30  C23  C15  108.21  3.000
 6IX  H29  C23  C15  109.88  3.000
 6IX  C24  C23  C15  112.91  3.000
 6IX  H31  C25  C26  118.89  3.000
 6IX  H31  C25  C24  119.49  3.000
 6IX  C26  C25  C24  121.61  3.000
 6IX  O28  C27  C36  120.40  3.000
 6IX  C36  C27  C26  119.41  3.000
 6IX  O28  C27  C26  120.11  3.000
 6IX  H33  C29  H32  106.86  3.000
 6IX  H33  C29  O28  105.83  3.000
 6IX  H32  C29  O28  111.23  3.000
 6IX  H33  C29  C30  109.64  3.000
 6IX  H32  C29  C30  110.00  3.000
 6IX  O28  C29  C30  113.00  3.000
 6IX  C35  C30  C31  118.89  3.000
 6IX  C31  C30  C29  121.20  3.000
 6IX  C35  C30  C29  119.84  3.000
 6IX  H34  C31  C32  119.39  3.000
 6IX  H34  C31  C30  120.19  3.000
 6IX  C32  C31  C30  120.43  3.000
 6IX  H35  C32  C33  120.00  3.000
 6IX  H35  C32  C31  119.67  3.000
 6IX  C33  C32  C31  120.33  3.000
 6IX  H36  C33  C34  120.28  3.000
 6IX  H36  C33  C32  120.18  3.000
 6IX  C34  C33  C32  119.54  3.000
 6IX  H37  C34  C35  119.66  3.000
 6IX  H37  C34  C33  120.31  3.000
 6IX  C35  C34  C33  120.02  3.000
 6IX  H38  C35  C34  119.50  3.000
 6IX  H38  C35  C30  119.71  3.000
 6IX  C34  C35  C30  120.79  3.000
 6IX  H39  C36  C37  119.85  3.000
 6IX  H39  C36  C27  120.03  3.000
 6IX  C37  C36  C27  120.10  3.000
 6IX  H40  C37  C36  118.33  3.000
 6IX  H40  C37  C24  120.32  3.000
 6IX  C36  C37  C24  121.34  3.000
 6IX  H42  C39  H41  106.88  3.000
 6IX  H42  C39  C40  108.04  3.000
 6IX  H41  C39  C40  108.88  3.000
 6IX  H42  C39  C12  109.10  3.000
 6IX  H41  C39  C12  109.26  3.000
 6IX  C40  C39  C12  114.41  3.000
 6IX  H43  C40  C42  107.21  3.000
 6IX  H43  C40  C41  108.15  3.000
 6IX  C42  C40  C41  110.32  3.000
 6IX  H43  C40  C39  109.00  3.000
 6IX  C41  C40  C39  112.69  3.000
 6IX  C42  C40  C39  109.30  3.000
 6IX  H46  C41  H45  107.53  3.000
 6IX  H46  C41  H44  107.06  3.000
 6IX  H45  C41  H44  107.93  3.000
 6IX  H46  C41  C40  110.62  3.000
 6IX  H45  C41  C40  110.86  3.000
 6IX  H44  C41  C40  112.61  3.000
 6IX  H49  C42  H48  107.77  3.000
 6IX  H49  C42  H47  107.78  3.000
 6IX  H48  C42  H47  107.78  3.000
 6IX  H49  C42  C40  111.41  3.000
 6IX  H48  C42  C40  110.91  3.000
 6IX  H47  C42  C40  111.03  3.000
 6IX  H50  C43  C44  119.79  3.000
 6IX  H50  C43  C08  119.33  3.000
 6IX  C44  C43  C08  120.85  3.000
 6IX  H51  C44  C43  118.32  3.000
 6IX  H51  C44  C05  119.90  3.000
 6IX  C43  C44  C05  121.77  3.000
 6IX  C12  N10  C11  110.75  3.000
 6IX  C12  N10  C09  118.64  3.000
 6IX  C11  N10  C09  112.03  3.000
 6IX  H53  N14  C15  117.75  3.000
 6IX  H53  N14  C13  118.71  3.000
 6IX  C15  N14  C13  123.51  3.000
 6IX  C29  O28  C27  116.62  3.000
 6IX  H54  N17  C18  115.95  3.000
 6IX  H54  N17  C16  116.87  3.000
 6IX  C18  N17  C16  127.07  3.000
 6IX  H21  C09  H20  106.29  3.000
 6IX  H21  C09  N10  109.31  3.000
 6IX  H20  C09  N10  112.94  3.000
 6IX  H21  C09  C08  107.75  3.000
 6IX  H20  C09  C08  109.04  3.000
 6IX  N10  C09  C08  111.27  3.000
 6IX  H24  C11  H23  107.84  3.000
 6IX  H24  C11  H22  107.81  3.000
 6IX  H23  C11  H22  106.78  3.000
 6IX  H24  C11  N10  112.63  3.000
 6IX  H23  C11  N10  110.67  3.000
 6IX  H22  C11  N10  110.87  3.000
 6IX  C05  C02  C04  108.81  3.000
 6IX  C04  C02  C03  108.38  3.000
 6IX  C05  C02  C03  112.23  3.000
 6IX  C04  C02  C01  109.37  3.000
 6IX  C05  C02  C01  109.73  3.000
 6IX  C03  C02  C01  108.28  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
 6IX  CONST_01  C27  C26  C25  C24     0.00   0.0  0
 6IX  CONST_02  C27  C36  C37  C24     0.00   0.0  0
 6IX  CONST_03  C37  C36  C27  C26     0.00   0.0  0
 6IX  CONST_04  C37  C24  C25  C26     0.00   0.0  0
 6IX  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 6IX  CONST_06  C08  C43  C44  C05     0.00   0.0  0
 6IX  CONST_07  C43  C08  C07  C06     0.00   0.0  0
 6IX  CONST_08  C43  C44  C05  C06     0.00   0.0  0
 6IX  CONST_09  C44  C05  C06  C07     0.00   0.0  0
 6IX  CONST_10  C44  C43  C08  C07     0.00   0.0  0
 6IX  CONST_11  C36  C27  C26  C25     0.00   0.0  0
 6IX  CONST_12  C36  C37  C24  C25     0.00   0.0  0
 6IX  CONST_13  C33  C34  C35  C30     0.00   0.0  0
 6IX  CONST_14  C33  C32  C31  C30     0.00   0.0  0
 6IX  CONST_15  C34  C35  C30  C31     0.00   0.0  0
 6IX  CONST_16  C34  C33  C32  C31     0.00   0.0  0
 6IX  CONST_17  C35  C34  C33  C32     0.00   0.0  0
 6IX  CONST_18  C35  C30  C31  C32     0.00   0.0  0
 6IX  CONST_19  C23  C24  C25  C26   180.00   0.0  0
 6IX  CONST_20  C07  C06  C05  C02   180.00   0.0  0
 6IX  CONST_21  C43  C44  C05  C02   180.00   0.0  0
 6IX  CONST_22  C09  C08  C07  C06   180.00   0.0  0
 6IX  CONST_23  C44  C43  C08  C09   180.00   0.0  0
 6IX  CONST_24  C36  C37  C24  C23   180.00   0.0  0
 6IX  CONST_25  O28  C27  C26  C25   180.00   0.0  0
 6IX  CONST_26  C34  C35  C30  C29   180.00   0.0  0
 6IX  CONST_27  C32  C31  C30  C29   180.00   0.0  0
 6IX  CONST_28  O28  C27  C36  C37   180.00   0.0  0
 6IX  CONST_29  H8   C26  C25  C24   180.00   0.0  0
 6IX  CONST_30  H39  C36  C37  C24   180.00   0.0  0
 6IX  CONST_31  H39  C36  C27  C26   180.00   0.0  0
 6IX  CONST_32  H19  C07  C06  C05   180.00   0.0  0
 6IX  CONST_33  H50  C43  C44  C05   180.00   0.0  0
 6IX  CONST_34  H51  C44  C05  C06   180.00   0.0  0
 6IX  CONST_35  H50  C43  C08  C07   180.00   0.0  0
 6IX  CONST_36  H18  C06  C07  C08   180.00   0.0  0
 6IX  CONST_37  H51  C44  C43  C08   180.00   0.0  0
 6IX  CONST_38  H40  C37  C24  C25   180.00   0.0  0
 6IX  CONST_39  H31  C25  C26  C27   180.00   0.0  0
 6IX  CONST_40  H40  C37  C36  C27   180.00   0.0  0
 6IX  CONST_41  H37  C34  C35  C30   180.00   0.0  0
 6IX  CONST_42  H35  C32  C31  C30   180.00   0.0  0
 6IX  CONST_43  H38  C35  C30  C31   180.00   0.0  0
 6IX  CONST_44  H36  C33  C32  C31   180.00   0.0  0
 6IX  CONST_45  H37  C34  C33  C32   180.00   0.0  0
 6IX  CONST_46  H38  C35  C34  C33   180.00   0.0  0
 6IX  CONST_47  H34  C31  C32  C33   180.00   0.0  0
 6IX  CONST_48  H35  C32  C33  C34   180.00   0.0  0
 6IX  CONST_49  H36  C33  C34  C35   180.00   0.0  0
 6IX  CONST_50  H34  C31  C30  C35   180.00   0.0  0
 6IX  CONST_51  H8   C26  C27  C36   180.00   0.0  0
 6IX  CONST_52  H31  C25  C24  C37   180.00   0.0  0
 6IX  CONST_53  H19  C07  C08  C43   180.00   0.0  0
 6IX  CONST_54  H18  C06  C05  C44   180.00   0.0  0
 6IX  CONST_55  C12  C13  N14  C15   180.00   0.0  0
 6IX  CONST_56  O38  C13  N14  C15     0.00   0.0  0
 6IX  CONST_57  C18  N17  C16  C15   180.00   0.0  0
 6IX  CONST_58  O22  C16  N17  C18     0.00   0.0  0
 6IX  CONST_59  H54  N17  C16  C15     0.00   0.0  0
 6IX  CONST_60  H53  N14  C13  C12     0.00   0.0  0
 6IX  CONST_61  H54  N17  C16  O22   180.00   0.0  0
 6IX  CONST_62  H53  N14  C13  O38   180.00   0.0  0
 6IX  Var_01    C25  C24  C23  C15   130.06  30.0  3
 6IX  Var_02    C37  C24  C23  C15   -51.41  30.0  3
 6IX  Var_03    C29  O28  C27  C26  -107.03  30.0  3
 6IX  Var_04    C06  C05  C02  C01  -124.37  30.0  2
 6IX  Var_05    C44  C05  C02  C01    57.92  30.0  2
 6IX  Var_06    C06  C05  C02  C03    -3.94  30.0  2
 6IX  Var_07    C44  C05  C02  C03   178.34  30.0  2
 6IX  Var_08    C06  C05  C02  C04   116.00  30.0  2
 6IX  Var_09    C44  C05  C02  C04   -61.72  30.0  2
 6IX  Var_10    N10  C09  C08  C07  -144.43  30.0  2
 6IX  Var_11    C30  C29  O28  C27    84.21  30.0  2
 6IX  Var_12    C36  C27  O28  C29    76.25  30.0  2
 6IX  Var_13    O28  C29  C30  C31    38.45  30.0  2
 6IX  Var_14    O28  C29  C30  C35  -144.54  30.0  2
 6IX  Var_15    N10  C09  C08  C43    36.48  30.0  2
 6IX  Var_16    H20  C09  C08  C07   -19.20  30.0  2
 6IX  Var_17    H21  C09  C08  C07    95.76  30.0  2
 6IX  Var_18    H29  C23  C24  C25     7.35  30.0  2
 6IX  Var_19    H30  C23  C24  C25  -109.02  30.0  2
 6IX  Var_20    H32  C29  C30  C31   163.42  30.0  2
 6IX  Var_21    H33  C29  C30  C31   -79.34  30.0  2
 6IX  Var_22    H32  C29  C30  C35   -19.57  30.0  2
 6IX  Var_23    H33  C29  C30  C35    97.67  30.0  2
 6IX  Var_24    H29  C23  C24  C37  -174.11  30.0  2
 6IX  Var_25    H30  C23  C24  C37    69.52  30.0  2
 6IX  Var_26    H20  C09  C08  C43   161.72  30.0  2
 6IX  Var_27    H21  C09  C08  C43   -83.33  30.0  2
 6IX  Var_28    C11  N10  C09  C08    67.29  30.0  3
 6IX  Var_29    C12  N10  C09  C08  -161.68  30.0  3
 6IX  Var_30    H12  C03  C02  C05    61.72  30.0  3
 6IX  Var_31    H13  C03  C02  C05  -179.17  30.0  3
 6IX  Var_32    H14  C03  C02  C05   -59.95  30.0  3
 6IX  Var_33    H9   C01  C02  C05   -60.66  30.0  3
 6IX  Var_34    H10  C01  C02  C05    60.14  30.0  3
 6IX  Var_35    H11  C01  C02  C05   179.67  30.0  3
 6IX  Var_36    H15  C04  C02  C05    61.06  30.0  3
 6IX  Var_37    H16  C04  C02  C05  -179.24  30.0  3
 6IX  Var_38    H17  C04  C02  C05   -59.40  30.0  3
 6IX  Var_39    H32  C29  O28  C27   -40.10  30.0  2
 6IX  Var_40    H33  C29  O28  C27  -155.80  30.0  2
 6IX  Var_41    C16  N17  C18  C20    58.16  30.0  3
 6IX  Var_42    C16  N17  C18  C21   176.45  30.0  3
 6IX  Var_43    C42  C40  C39  C12  -175.76  30.0  3
 6IX  Var_44    C41  C40  C39  C12    61.20  30.0  3
 6IX  Var_45    C19  C18  N17  C16   -65.17  30.0  3
 6IX  Var_46    H5   C21  C18  C20   -60.92  30.0  3
 6IX  Var_47    H6   C21  C18  C20    58.56  30.0  3
 6IX  Var_48    H7   C21  C18  C20   179.49  30.0  3
 6IX  Var_49    H54  N17  C18  C20  -117.84  30.0  3
 6IX  Var_50    H26  C19  C18  C20   -59.12  30.0  3
 6IX  Var_51    H27  C19  C18  C20    60.74  30.0  3
 6IX  Var_52    H28  C19  C18  C20   179.88  30.0  3
 6IX  Var_53    H54  N17  C18  C21     0.44  30.0  3
 6IX  Var_54    H2   C20  C18  C21   177.92  30.0  3
 6IX  Var_55    H3   C20  C18  C21   -60.97  30.0  3
 6IX  Var_56    H4   C20  C18  C21    58.22  30.0  3
 6IX  Var_57    H26  C19  C18  C21  -179.34  30.0  3
 6IX  Var_58    H27  C19  C18  C21   -59.49  30.0  3
 6IX  Var_59    H28  C19  C18  C21    59.66  30.0  3
 6IX  Var_60    H12  C03  C02  C01  -177.01  30.0  3
 6IX  Var_61    H13  C03  C02  C01   -57.91  30.0  3
 6IX  Var_62    H14  C03  C02  C01    61.31  30.0  3
 6IX  Var_63    H15  C04  C02  C01   -58.79  30.0  3
 6IX  Var_64    H16  C04  C02  C01    60.91  30.0  3
 6IX  Var_65    H17  C04  C02  C01  -179.25  30.0  3
 6IX  Var_66    H9   C01  C02  C03   176.53  30.0  3
 6IX  Var_67    H10  C01  C02  C03   -62.67  30.0  3
 6IX  Var_68    H11  C01  C02  C03    56.87  30.0  3
 6IX  Var_69    H15  C04  C02  C03  -176.63  30.0  3
 6IX  Var_70    H16  C04  C02  C03   -56.93  30.0  3
 6IX  Var_71    H17  C04  C02  C03    62.90  30.0  3
 6IX  Var_72    H12  C03  C02  C04   -58.47  30.0  3
 6IX  Var_73    H13  C03  C02  C04    60.63  30.0  3
 6IX  Var_74    H14  C03  C02  C04   179.86  30.0  3
 6IX  Var_75    H9   C01  C02  C04    58.62  30.0  3
 6IX  Var_76    H10  C01  C02  C04   179.42  30.0  3
 6IX  Var_77    H11  C01  C02  C04   -61.04  30.0  3
 6IX  Var_78    H22  C11  N10  C09  -171.78  30.0  3
 6IX  Var_79    H23  C11  N10  C09   -53.48  30.0  3
 6IX  Var_80    H24  C11  N10  C09    67.31  30.0  3
 6IX  Var_81    H20  C09  N10  C11   -55.74  30.0  1
 6IX  Var_82    H21  C09  N10  C11  -173.83  30.0  1
 6IX  Var_83    H43  C40  C39  C12   -58.87  30.0  3
 6IX  Var_84    H20  C09  N10  C12    75.29  30.0  1
 6IX  Var_85    H21  C09  N10  C12   -42.80  30.0  1
 6IX  Var_86    H22  C11  N10  C12    53.29  30.0  3
 6IX  Var_87    H23  C11  N10  C12   171.59  30.0  3
 6IX  Var_88    H24  C11  N10  C12   -67.62  30.0  3
 6IX  Var_89    H5   C21  C18  C19    60.31  30.0  3
 6IX  Var_90    H6   C21  C18  C19   179.80  30.0  3
 6IX  Var_91    H7   C21  C18  C19   -59.27  30.0  3
 6IX  Var_92    H54  N17  C18  C19   118.83  30.0  3
 6IX  Var_93    H2   C20  C18  C19    57.67  30.0  3
 6IX  Var_94    H3   C20  C18  C19   178.77  30.0  3
 6IX  Var_95    H4   C20  C18  C19   -62.04  30.0  3
 6IX  Var_96    H47  C42  C40  C39   177.45  30.0  3
 6IX  Var_97    H48  C42  C40  C39   -62.74  30.0  3
 6IX  Var_98    H49  C42  C40  C39    57.30  30.0  3
 6IX  Var_99    H44  C41  C40  C39   -64.97  30.0  3
 6IX  Var_100   H45  C41  C40  C39    56.07  30.0  3
 6IX  Var_101   H46  C41  C40  C39   175.27  30.0  3
 6IX  Var_102   H47  C42  C40  C41   -58.10  30.0  3
 6IX  Var_103   H48  C42  C40  C41    61.71  30.0  3
 6IX  Var_104   H49  C42  C40  C41  -178.25  30.0  3
 6IX  Var_105   H41  C39  C40  C41  -176.25  30.0  1
 6IX  Var_106   H42  C39  C40  C41   -60.52  30.0  1
 6IX  Var_107   H41  C39  C40  C42   -53.20  30.0  1
 6IX  Var_108   H42  C39  C40  C42    62.53  30.0  1
 6IX  Var_109   H44  C41  C40  C42   172.56  30.0  3
 6IX  Var_110   H45  C41  C40  C42   -66.40  30.0  3
 6IX  Var_111   H46  C41  C40  C42    52.80  30.0  3
 6IX  Var_112   H5   C21  C18  N17   179.76  30.0  3
 6IX  Var_113   H6   C21  C18  N17   -60.76  30.0  3
 6IX  Var_114   H7   C21  C18  N17    60.17  30.0  3
 6IX  Var_115   H2   C20  C18  N17   -65.66  30.0  3
 6IX  Var_116   H3   C20  C18  N17    55.44  30.0  3
 6IX  Var_117   H4   C20  C18  N17   174.63  30.0  3
 6IX  Var_118   H26  C19  C18  N17    64.17  30.0  3
 6IX  Var_119   H27  C19  C18  N17  -175.98  30.0  3
 6IX  Var_120   H28  C19  C18  N17   -56.83  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
 6IX  chir_01  C15  N14  C16  C23  positiv
 6IX  chir_02  C12  N10  C13  C39  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
 6IX  plan-1  C05  0.020
 6IX  plan-1  C06  0.020
 6IX  plan-1  C07  0.020
 6IX  plan-1  C08  0.020
 6IX  plan-1  C43  0.020
 6IX  plan-1  C44  0.020
 6IX  plan-1  H18  0.020
 6IX  plan-1  H19  0.020
 6IX  plan-1  H50  0.020
 6IX  plan-1  H51  0.020
 6IX  plan-1  C09  0.020
 6IX  plan-1  C02  0.020
 6IX  plan-2  C24  0.020
 6IX  plan-2  C26  0.020
 6IX  plan-2  C23  0.020
 6IX  plan-2  C25  0.020
 6IX  plan-2  C27  0.020
 6IX  plan-2  C36  0.020
 6IX  plan-2  C37  0.020
 6IX  plan-2  O28  0.020
 6IX  plan-2  H8   0.020
 6IX  plan-2  H31  0.020
 6IX  plan-2  H39  0.020
 6IX  plan-2  H40  0.020
 6IX  plan-3  C29  0.020
 6IX  plan-3  C30  0.020
 6IX  plan-3  C31  0.020
 6IX  plan-3  C32  0.020
 6IX  plan-3  C33  0.020
 6IX  plan-3  C34  0.020
 6IX  plan-3  C35  0.020
 6IX  plan-3  H34  0.020
 6IX  plan-3  H35  0.020
 6IX  plan-3  H36  0.020
 6IX  plan-3  H37  0.020
 6IX  plan-3  H38  0.020
 6IX  plan-4  C13  0.020
 6IX  plan-4  C15  0.020
 6IX  plan-4  C12  0.020
 6IX  plan-4  N14  0.020
 6IX  plan-4  O38  0.020
 6IX  plan-4  H53  0.020
 6IX  plan-5  C15  0.020
 6IX  plan-5  C16  0.020
 6IX  plan-5  C18  0.020
 6IX  plan-5  O22  0.020
 6IX  plan-5  H54  0.020
 6IX  plan-5  N17  0.020

