# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 20:04:37 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC(=O)Nc1ccc2N(CCOc2c1)C3COC3)[S](=O)(=O)c4cc(C)cc5cc([nH]c45)C#N
#
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
 OU6  OU6  "N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide"  ligand  60  35  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OU6
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
 OU6  C17   C  C     0  -0.223  224.4309  189.1845  202.2561
 OU6  C14   C  CH2   0  -0.352  223.5155  189.9489  200.0712
 OU6  C18   C  C     0  -0.140  224.9066  190.5041  202.8950
 OU6  C10   C  CR6   0   0.304  222.0557  189.0967  201.7432
 OU6  C11   C  CR16  0  -0.359  221.6959  188.9013  203.0775
 OU6  C12   C  CR16  0  -0.352  220.3732  188.7842  203.4714
 OU6  C15   C  CH2   0  -0.179  222.5509  189.3934  199.0489
 OU6  C20   C  C     0  -0.138  225.8900  189.0616  201.7900
 OU6  C24   C  CR6   0  -0.230  212.3764  188.4718  204.2101
 OU6  C25   C  CR56  0   0.408  212.4862  189.5164  205.1401
 OU6  C27   C  CR5   0   0.312  212.8487  191.3924  206.2609
 OU6  C28   C  CR15  0  -0.349  212.2148  190.5617  207.1452
 OU6  C29   C  CR56  0   0.079  211.9695  189.3515  206.4452
 OU6  C31   C  CR6   0   0.097  211.2165  187.1329  205.8918
 OU6  C01   C  CH3   0  -0.539  214.6486  186.4702  202.7730
 OU6  C03   C  CH2   0  -0.442  215.6398  188.6577  203.2191
 OU6  C04   C  C     0   0.534  216.8816  188.6079  202.3280
 OU6  C07   C  CR6   0   0.360  219.3437  188.8887  202.5426
 OU6  C08   C  CR16  0  -0.443  219.6732  189.1147  201.2090
 OU6  C09   C  CR6   0   0.352  221.0006  189.2229  200.8197
 OU6  C30   C  CR16  0  -0.371  211.3400  188.1550  206.8095
 OU6  C32   C  CH3   0  -0.719  210.5313  185.8424  206.2357
 OU6  C33   C  CR16  0  -0.303  211.7387  187.3102  204.5958
 OU6  C34   C  CSP   0   0.012  213.2949  192.7164  206.4720
 OU6  N02   N  N     0  -0.543  214.5556  187.9160  202.6164
 OU6  N06   N  NH1   0  -0.744  218.0270  188.7905  203.0200
 OU6  N13   N  NT    0  -0.516  223.3723  189.1815  201.2908
 OU6  N26   N  NR15  0  -0.727  213.0158  190.7612  205.0544
 OU6  N35   N  NS    0  -0.231  213.6522  193.7972  206.6531
 OU6  O05   O  O     0  -0.450  216.8033  188.4616  201.1250
 OU6  O16   O  O2    0  -0.478  221.2129  189.4725  199.5072
 OU6  O19   O  O     0  -0.503  226.2630  190.2288  202.5284
 OU6  O22   O  OS    0  -0.633  212.2408  187.7599  201.7072
 OU6  O23   O  OS    0  -0.649  213.2254  190.0025  202.2833
 OU6  S21   S  S     0   1.376  213.0501  188.5881  202.5804
 OU6  H171  H  H     0   0.282  224.2132  188.4220  203.0027
 OU6  H142  H  HCH2  0   0.266  224.5226  189.8458  199.6729
 OU6  H141  H  HCH2  0   0.240  223.3330  191.0208  200.2255
 OU6  H182  H  H     0   0.216  224.5154  191.4049  202.4107
 OU6  H181  H  H     0   0.225  224.7716  190.5974  203.9759
 OU6  H111  H  HCR6  0   0.269  222.4523  188.8394  203.8470
 OU6  H121  H  HCR6  0   0.265  220.1505  188.6255  204.5197
 OU6  H152  H  HCH2  0   0.247  222.5986  189.9654  198.1229
 OU6  H151  H  HCH2  0   0.232  222.8101  188.3539  198.8253
 OU6  H202  H  H     0   0.232  226.4063  188.1618  202.1338
 OU6  H201  H  H     0   0.220  226.0688  189.1678  200.7173
 OU6  H281  H  HCR5  0   0.281  211.9574  190.7958  208.1654
 OU6  H013  H  HCH3  0   0.272  215.6155  186.1436  202.3942
 OU6  H011  H  HCH3  0   0.245  214.5649  186.1636  203.8195
 OU6  H012  H  HCH3  0   0.273  213.8853  185.9666  202.1881
 OU6  H031  H  HCH2  0   0.278  215.8549  188.2868  204.2275
 OU6  H032  H  HCH2  0   0.317  215.3813  189.7126  203.3219
 OU6  H081  H  HCR6  0   0.279  218.9138  189.2177  200.4495
 OU6  H301  H  HCR6  0   0.263  210.9429  188.0407  207.8109
 OU6  H322  H  HCH3  0   0.249  211.2142  184.9965  206.1438
 OU6  H323  H  HCH3  0   0.250  210.1500  185.8550  207.2553
 OU6  H321  H  HCH3  0   0.249  209.6921  185.6521  205.5656
 OU6  H331  H  HCR6  0   0.282  211.6239  186.5045  203.8809
 OU6  H061  H  HNH1  0   0.417  217.9412  188.8292  204.0249
 OU6  H261  H  HNR5  0   0.433  213.4080  191.1780  204.2234

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
 OU6  C15  C14   single    1.511  0.020  1.511
 OU6  C15  O16   single    1.417  0.020  1.417
 OU6  C14  N13   single    1.448  0.020  1.448
 OU6  O16  C09   single    1.353  0.020  1.353
 OU6  N13  C10   single    1.395  0.020  1.395
 OU6  N13  C17   single    1.433  0.020  1.433
 OU6  C20  C17   single    1.537  0.020  1.537
 OU6  C20  O19   single    1.431  0.020  1.431
 OU6  C09  C10   aromatic  1.408  0.020  1.408
 OU6  C09  C08   aromatic  1.388  0.020  1.388
 OU6  C10  C11   aromatic  1.396  0.020  1.396
 OU6  C17  C18   single    1.541  0.020  1.541
 OU6  O22  S21   double    1.450  0.020  1.450
 OU6  C08  C07   aromatic  1.392  0.020  1.392
 OU6  O05  C04   double    1.214  0.020  1.214
 OU6  O23  S21   double    1.456  0.020  1.456
 OU6  O19  C18   single    1.432  0.020  1.432
 OU6  C11  C12   aromatic  1.385  0.020  1.385
 OU6  S21  N02   single    1.649  0.020  1.649
 OU6  S21  C24   single    1.767  0.020  1.767
 OU6  C07  C12   aromatic  1.390  0.020  1.390
 OU6  C07  N06   single    1.404  0.020  1.404
 OU6  C04  N06   single    1.351  0.020  1.351
 OU6  C04  C03   single    1.529  0.020  1.529
 OU6  C01  N02   single    1.457  0.020  1.457
 OU6  N02  C03   single    1.445  0.020  1.445
 OU6  C24  C33   aromatic  1.380  0.020  1.380
 OU6  C24  C25   aromatic  1.403  0.020  1.403
 OU6  C33  C31   aromatic  1.408  0.020  1.408
 OU6  N26  C25   aromatic  1.355  0.020  1.355
 OU6  N26  C27   aromatic  1.372  0.020  1.372
 OU6  C25  C29   aromatic  1.413  0.020  1.413
 OU6  C31  C32   single    1.501  0.020  1.501
 OU6  C31  C30   aromatic  1.379  0.020  1.379
 OU6  C27  C34   single    1.413  0.020  1.413
 OU6  C27  C28   aromatic  1.369  0.020  1.369
 OU6  C29  C30   aromatic  1.400  0.020  1.400
 OU6  C29  C28   aromatic  1.419  0.020  1.419
 OU6  C34  N35   triple    1.153  0.020  1.153
 OU6  C17  H171  single    0.970  0.020  1.090
 OU6  C14  H142  single    0.970  0.020  1.090
 OU6  C14  H141  single    0.970  0.020  1.090
 OU6  C18  H182  single    0.970  0.020  1.090
 OU6  C18  H181  single    0.970  0.020  1.090
 OU6  C11  H111  single    0.930  0.020  1.080
 OU6  C12  H121  single    0.930  0.020  1.080
 OU6  C15  H152  single    0.970  0.020  1.090
 OU6  C15  H151  single    0.970  0.020  1.090
 OU6  C20  H202  single    0.970  0.020  1.090
 OU6  C20  H201  single    0.970  0.020  1.090
 OU6  C28  H281  single    0.930  0.020  1.080
 OU6  C01  H013  single    0.970  0.020  1.090
 OU6  C01  H011  single    0.970  0.020  1.090
 OU6  C01  H012  single    0.970  0.020  1.090
 OU6  C03  H031  single    0.970  0.020  1.090
 OU6  C03  H032  single    0.970  0.020  1.090
 OU6  C08  H081  single    0.930  0.020  1.080
 OU6  C30  H301  single    0.930  0.020  1.080
 OU6  C32  H322  single    0.970  0.020  1.090
 OU6  C32  H323  single    0.970  0.020  1.090
 OU6  C32  H321  single    0.970  0.020  1.090
 OU6  C33  H331  single    0.930  0.020  1.080
 OU6  N06  H061  single    0.860  0.020  1.020
 OU6  N26  H261  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
 OU6  H171  C17  N13   108.22  3.000
 OU6  H171  C17  C20   109.98  3.000
 OU6  N13   C17  C20   119.81  3.000
 OU6  H171  C17  C18   112.14  3.000
 OU6  C20   C17  C18    84.33  3.000
 OU6  N13   C17  C18   120.61  3.000
 OU6  H141  C14  H142  107.32  3.000
 OU6  H141  C14  N13   112.49  3.000
 OU6  H142  C14  N13   110.46  3.000
 OU6  H141  C14  C15   110.35  3.000
 OU6  H142  C14  C15   107.96  3.000
 OU6  N13   C14  C15   108.17  3.000
 OU6  H181  C18  H182  108.85  3.000
 OU6  H181  C18  O19   112.74  3.000
 OU6  H182  C18  O19   112.54  3.000
 OU6  H181  C18  C17   116.41  3.000
 OU6  H182  C18  C17   114.25  3.000
 OU6  O19   C18  C17    91.24  3.000
 OU6  N13   C10  C09   119.29  3.000
 OU6  C09   C10  C11   116.52  3.000
 OU6  N13   C10  C11   124.19  3.000
 OU6  H111  C11  C12   117.45  3.000
 OU6  H111  C11  C10   120.55  3.000
 OU6  C12   C11  C10   122.00  3.000
 OU6  H121  C12  C07   120.34  3.000
 OU6  H121  C12  C11   118.94  3.000
 OU6  C07   C12  C11   120.71  3.000
 OU6  H151  C15  H152  108.34  3.000
 OU6  H151  C15  O16   110.05  3.000
 OU6  H152  C15  O16   106.68  3.000
 OU6  H151  C15  C14   109.64  3.000
 OU6  H152  C15  C14   110.73  3.000
 OU6  O16   C15  C14   111.31  3.000
 OU6  H201  C20  H202  108.15  3.000
 OU6  H201  C20  O19   112.63  3.000
 OU6  H202  C20  O19   112.72  3.000
 OU6  H201  C20  C17   116.45  3.000
 OU6  H202  C20  C17   114.77  3.000
 OU6  O19   C20  C17    91.48  3.000
 OU6  S21   C24  C33   119.29  3.000
 OU6  C33   C24  C25   118.53  3.000
 OU6  S21   C24  C25   122.17  3.000
 OU6  N26   C25  C29   107.96  3.000
 OU6  C29   C25  C24   119.78  3.000
 OU6  N26   C25  C24   132.25  3.000
 OU6  N26   C27  C34   121.61  3.000
 OU6  C34   C27  C28   128.19  3.000
 OU6  N26   C27  C28   110.21  3.000
 OU6  H281  C28  C29   127.63  3.000
 OU6  H281  C28  C27   126.18  3.000
 OU6  C29   C28  C27   106.19  3.000
 OU6  C30   C29  C28   132.69  3.000
 OU6  C28   C29  C25   107.02  3.000
 OU6  C30   C29  C25   120.28  3.000
 OU6  C33   C31  C32   119.22  3.000
 OU6  C32   C31  C30   121.71  3.000
 OU6  C33   C31  C30   119.07  3.000
 OU6  H012  C01  H011  109.37  3.000
 OU6  H012  C01  H013  107.33  3.000
 OU6  H011  C01  H013  108.47  3.000
 OU6  H012  C01  N02   110.95  3.000
 OU6  H011  C01  N02   112.10  3.000
 OU6  H013  C01  N02   108.48  3.000
 OU6  H032  C03  H031  106.69  3.000
 OU6  H032  C03  N02   110.96  3.000
 OU6  H031  C03  N02   110.93  3.000
 OU6  H032  C03  C04   106.19  3.000
 OU6  H031  C03  C04   111.46  3.000
 OU6  N02   C03  C04   110.45  3.000
 OU6  O05   C04  N06   125.34  3.000
 OU6  N06   C04  C03   112.68  3.000
 OU6  O05   C04  C03   121.93  3.000
 OU6  N06   C07  C08   123.99  3.000
 OU6  N06   C07  C12   117.51  3.000
 OU6  C08   C07  C12   118.48  3.000
 OU6  H081  C08  C09   117.93  3.000
 OU6  H081  C08  C07   121.55  3.000
 OU6  C09   C08  C07   120.52  3.000
 OU6  O16   C09  C08   115.89  3.000
 OU6  C08   C09  C10   121.73  3.000
 OU6  O16   C09  C10   122.37  3.000
 OU6  H301  C30  C31   120.27  3.000
 OU6  H301  C30  C29   119.70  3.000
 OU6  C31   C30  C29   120.03  3.000
 OU6  H321  C32  H323  107.93  3.000
 OU6  H321  C32  H322  107.14  3.000
 OU6  H323  C32  H322  107.89  3.000
 OU6  H321  C32  C31   111.13  3.000
 OU6  H323  C32  C31   111.37  3.000
 OU6  H322  C32  C31   111.20  3.000
 OU6  H331  C33  C31   118.32  3.000
 OU6  H331  C33  C24   119.38  3.000
 OU6  C31   C33  C24   122.30  3.000
 OU6  N35   C34  C27   180.00  3.000
 OU6  S21   N02  C03   119.00  3.000
 OU6  C03   N02  C01   114.61  3.000
 OU6  S21   N02  C01   117.71  3.000
 OU6  H061  N06  C07   114.56  3.000
 OU6  H061  N06  C04   116.31  3.000
 OU6  C07   N06  C04   129.09  3.000
 OU6  C10   N13  C14   113.50  3.000
 OU6  C10   N13  C17   118.63  3.000
 OU6  C14   N13  C17   119.56  3.000
 OU6  H261  N26  C27   125.56  3.000
 OU6  H261  N26  C25   125.69  3.000
 OU6  C27   N26  C25   108.62  3.000
 OU6  C09   O16  C15   116.86  3.000
 OU6  C20   O19  C18    92.41  3.000
 OU6  O23   S21  O22   119.95  3.000
 OU6  O23   S21  N02   106.88  3.000
 OU6  O22   S21  N02   106.85  3.000
 OU6  N02   S21  C24   107.52  3.000
 OU6  O23   S21  C24   107.34  3.000
 OU6  O22   S21  C24   107.75  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
 OU6  CONST_01  C07   C08  C09  C10     0.00   0.0  0
 OU6  CONST_02  C07   C12  C11  C10     0.00   0.0  0
 OU6  CONST_03  C08   C09  C10  C11     0.00   0.0  0
 OU6  CONST_04  C08   C07  C12  C11     0.00   0.0  0
 OU6  CONST_05  C09   C10  C11  C12     0.00   0.0  0
 OU6  CONST_06  C09   C08  C07  C12     0.00   0.0  0
 OU6  CONST_07  C30   C31  C33  C24     0.00   0.0  0
 OU6  CONST_08  C27   N26  C25  C24   180.00   0.0  0
 OU6  CONST_09  C30   C29  C25  C24     0.00   0.0  0
 OU6  CONST_10  C28   C29  C25  C24   180.00   0.0  0
 OU6  CONST_11  C31   C33  C24  C25     0.00   0.0  0
 OU6  CONST_12  C28   C27  N26  C25     0.00   0.0  0
 OU6  CONST_13  C31   C30  C29  C25     0.00   0.0  0
 OU6  CONST_14  C27   C28  C29  C25     0.00   0.0  0
 OU6  CONST_15  C29   C25  N26  C27     0.00   0.0  0
 OU6  CONST_16  C30   C29  C28  C27   180.00   0.0  0
 OU6  CONST_17  N26   C25  C29  C28     0.00   0.0  0
 OU6  CONST_18  C31   C30  C29  C28   180.00   0.0  0
 OU6  CONST_19  C33   C24  C25  C29     0.00   0.0  0
 OU6  CONST_20  C33   C31  C30  C29     0.00   0.0  0
 OU6  CONST_21  N26   C27  C28  C29     0.00   0.0  0
 OU6  CONST_22  N26   C25  C29  C30   180.00   0.0  0
 OU6  CONST_23  N26   C25  C24  C33   180.00   0.0  0
 OU6  CONST_24  N06   C07  C12  C11   180.00   0.0  0
 OU6  CONST_25  C32   C31  C33  C24   180.00   0.0  0
 OU6  CONST_26  C34   C27  N26  C25   180.00   0.0  0
 OU6  CONST_27  S21   C24  C25  C29   180.00   0.0  0
 OU6  CONST_28  C32   C31  C30  C29   180.00   0.0  0
 OU6  CONST_29  C34   C27  C28  C29   180.00   0.0  0
 OU6  CONST_30  S21   C24  C33  C31   180.00   0.0  0
 OU6  CONST_31  N06   C07  C08  C09   180.00   0.0  0
 OU6  CONST_32  S21   C24  C25  N26     0.00   0.0  0
 OU6  CONST_33  H081  C08  C09  C10   180.00   0.0  0
 OU6  CONST_34  H121  C12  C11  C10   180.00   0.0  0
 OU6  CONST_35  H081  C08  C07  C12   180.00   0.0  0
 OU6  CONST_36  H261  N26  C25  C24     0.00   0.0  0
 OU6  CONST_37  H331  C33  C24  C25   180.00   0.0  0
 OU6  CONST_38  H301  C30  C29  C25   180.00   0.0  0
 OU6  CONST_39  H281  C28  C29  C25   180.00   0.0  0
 OU6  CONST_40  H261  N26  C27  C28   180.00   0.0  0
 OU6  CONST_41  H301  C30  C29  C28     0.00   0.0  0
 OU6  CONST_42  H261  N26  C25  C29   180.00   0.0  0
 OU6  CONST_43  H111  C11  C12  C07   180.00   0.0  0
 OU6  CONST_44  H121  C12  C07  C08   180.00   0.0  0
 OU6  CONST_45  H111  C11  C10  C09   180.00   0.0  0
 OU6  CONST_46  H331  C33  C31  C30   180.00   0.0  0
 OU6  CONST_47  H281  C28  C29  C30     0.00   0.0  0
 OU6  CONST_48  H301  C30  C31  C33   180.00   0.0  0
 OU6  CONST_49  H111  C11  C10  N13     0.00   0.0  0
 OU6  CONST_50  H281  C28  C27  N26   180.00   0.0  0
 OU6  CONST_51  H081  C08  C09  O16     0.00   0.0  0
 OU6  CONST_52  C04   N06  C07  C12   180.00   0.0  0
 OU6  CONST_54  H061  N06  C07  C12     0.00   0.0  0
 OU6  CONST_55  H061  N06  C07  C08   180.00   0.0  0
 OU6  CONST_56  C07   N06  C04  C03   180.00   0.0  0
 OU6  CONST_57  O05   C04  N06  C07     0.00   0.0  0
 OU6  CONST_58  H061  N06  C04  C03     0.00   0.0  0
 OU6  CONST_59  H061  N06  C04  O05   180.00   0.0  0
 OU6  Var_01    C15   C14  N13  C17   159.54  30.0  1
 OU6  Var_02    C09   C10  N13  C17   173.88  30.0  1
 OU6  Var_03    C11   C10  N13  C17    -5.60  30.0  1
 OU6  Var_04    C18   O19  C20  C17    -5.81  30.0  1
 OU6  Var_05    C09   O16  C15  C14   -38.27  30.0  1
 OU6  Var_06    C09   C10  N13  C14    25.65  30.0  1
 OU6  Var_07    C11   C10  N13  C14  -153.83  30.0  1
 OU6  Var_08    C15   C14  N13  C10   -52.56  30.0  1
 OU6  Var_09    C15   O16  C09  C10     9.77  30.0  1
 OU6  Var_10    C08   C09  O16  C15  -171.03  30.0  1
 OU6  Var_11    O16   C15  C14  N13    59.47  30.0  1
 OU6  Var_12    H142  C14  N13  C17    41.58  30.0  1
 OU6  Var_13    H141  C14  N13  C17   -78.32  30.0  1
 OU6  Var_14    H202  C20  O19  C18  -123.53  30.0  1
 OU6  Var_15    H201  C20  O19  C18   113.76  30.0  1
 OU6  Var_16    H142  C14  N13  C10  -170.52  30.0  1
 OU6  Var_17    H141  C14  N13  C10    69.58  30.0  1
 OU6  Var_18    H182  C18  O19  C20  -111.19  30.0  1
 OU6  Var_19    H181  C18  O19  C20   125.22  30.0  1
 OU6  Var_20    H152  C15  O16  C09  -159.17  30.0  1
 OU6  Var_21    H151  C15  O16  C09    83.50  30.0  1
 OU6  Var_22    H152  C15  C14  N13   177.97  30.0  1
 OU6  Var_23    H151  C15  C14  N13   -62.54  30.0  1
 OU6  Var_24    H142  C14  C15  O16   179.02  30.0  1
 OU6  Var_25    H141  C14  C15  O16   -63.97  30.0  1
 OU6  Var_26    O22   S21  C24  C25  -151.09  30.0  2
 OU6  Var_27    O23   S21  C24  C25   -20.62  30.0  2
 OU6  Var_28    N02   S21  C24  C25    94.06  30.0  2
 OU6  Var_29    O22   S21  C24  C33    30.00  30.0  2
 OU6  Var_30    O23   S21  C24  C33   160.46  30.0  2
 OU6  Var_31    N02   S21  C24  C33   -84.85  30.0  2
 OU6  Var_32    H322  C32  C31  C30  -119.00  30.0  2
 OU6  Var_33    H323  C32  C31  C30     1.37  30.0  2
 OU6  Var_34    H321  C32  C31  C30   121.75  30.0  2
 OU6  Var_35    H322  C32  C31  C33    61.47  30.0  2
 OU6  Var_36    H323  C32  C31  C33  -178.16  30.0  2
 OU6  Var_37    H321  C32  C31  C33   -57.78  30.0  2
 OU6  Var_38    C01   N02  S21  C24    70.63  30.0  3
 OU6  Var_39    C03   N02  S21  C24   -75.36  30.0  3
 OU6  Var_40    O22   S21  N02  C01   -44.82  30.0  1
 OU6  Var_41    O23   S21  N02  C01  -174.39  30.0  1
 OU6  Var_42    C04   C03  N02  C01    78.69  30.0  3
 OU6  Var_43    O22   S21  N02  C03   169.19  30.0  1
 OU6  Var_44    O23   S21  N02  C03    39.62  30.0  1
 OU6  Var_45    S21   N02  C03  C04  -134.31  30.0  1
 OU6  Var_46    O05   C04  C03  N02    27.08  30.0  1
 OU6  Var_47    N06   C04  C03  N02  -155.16  30.0  1
 OU6  Var_48    H031  C03  N02  C01   -45.42  30.0  3
 OU6  Var_49    H032  C03  N02  C01  -163.83  30.0  3
 OU6  Var_50    H013  C01  N02  C03   -54.62  30.0  3
 OU6  Var_51    H011  C01  N02  C03    65.12  30.0  3
 OU6  Var_52    H012  C01  N02  C03  -172.28  30.0  3
 OU6  Var_53    H031  C03  C04  N06   -31.36  30.0  3
 OU6  Var_54    H032  C03  C04  N06    84.46  30.0  3
 OU6  Var_55    H031  C03  C04  O05   150.88  30.0  3
 OU6  Var_56    H032  C03  C04  O05   -93.30  30.0  3
 OU6  Var_57    H013  C01  N02  S21   157.93  30.0  3
 OU6  Var_58    H011  C01  N02  S21   -82.33  30.0  3
 OU6  Var_59    H012  C01  N02  S21    40.27  30.0  3
 OU6  Var_60    H031  C03  N02  S21   101.58  30.0  3
 OU6  Var_61    H032  C03  N02  S21   -16.83  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
 OU6  chir_01  C17  N13  C20  C18  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
 OU6  plan-1  C24   0.020
 OU6  plan-1  C25   0.020
 OU6  plan-1  C27   0.020
 OU6  plan-1  C28   0.020
 OU6  plan-1  C29   0.020
 OU6  plan-1  C31   0.020
 OU6  plan-1  C30   0.020
 OU6  plan-1  C32   0.020
 OU6  plan-1  C33   0.020
 OU6  plan-1  C34   0.020
 OU6  plan-1  N26   0.020
 OU6  plan-1  N35   0.020
 OU6  plan-1  S21   0.020
 OU6  plan-1  H281  0.020
 OU6  plan-1  H301  0.020
 OU6  plan-1  H331  0.020
 OU6  plan-1  H261  0.020
 OU6  plan-2  C10   0.020
 OU6  plan-2  C11   0.020
 OU6  plan-2  C12   0.020
 OU6  plan-2  C07   0.020
 OU6  plan-2  C08   0.020
 OU6  plan-2  C09   0.020
 OU6  plan-2  N06   0.020
 OU6  plan-2  N13   0.020
 OU6  plan-2  O16   0.020
 OU6  plan-2  H111  0.020
 OU6  plan-2  H121  0.020
 OU6  plan-2  H081  0.020
 OU6  plan-3  C03   0.020
 OU6  plan-3  C04   0.020
 OU6  plan-3  C07   0.020
 OU6  plan-3  N06   0.020
 OU6  plan-3  O05   0.020
 OU6  plan-3  H061  0.020

