# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 02:59:50 2021
#   Inital geometry file: a 175 line input string
#   Ligand name: N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[C@H](c2cccc3ccccc23)c4cc(Cl)ccc14
#
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
 IN0  IN0  'N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid'  ligand  71  40  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IN0
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
 IN0  C1    C   CR6   0   0.053  -33.0777  31.5415  60.9096
 IN0  C7    C   CH1   0  -0.035  -32.8594  33.0426  60.9049
 IN0  C17   C   CR6   0   0.023  -31.6524  33.4814  61.6971
 IN0  C28   C   CR16  0  -0.321  -30.4798  33.8008  61.0629
 IN0  C27   C   CR16  0  -0.241  -29.3418  34.2039  61.7900
 IN0  C26   C   CR16  0  -0.325  -29.3849  34.2820  63.1516
 IN0  C16   C   CR66  0   0.104  -30.5713  33.9540  63.8475
 IN0  C29   C   CR16  0  -0.305  -30.6268  34.0236  65.2594
 IN0  C30   C   CR16  0  -0.263  -31.7696  33.6978  65.9353
 IN0  C31   C   CR16  0  -0.247  -32.9109  33.2859  65.2202
 IN0  C33   C   CR16  0  -0.336  -32.8855  33.2111  63.8540
 IN0  C15   C   CR66  0   0.136  -31.7216  33.5455  63.1197
 IN0  O6    O   O2    0  -0.475  -32.7240  33.5410  59.5898
 IN0  C5    C   CH1   0  -0.048  -33.5691  32.9669  58.6193
 IN0  C14   C   CH2   0  -0.595  -33.4698  33.8298  57.3719
 IN0  C11   C   C     0   0.553  -34.3187  33.2292  56.2742
 IN0  O58   O   O     0  -0.491  -34.2111  32.0512  55.9632
 IN0  N23   N   NH1   0  -0.617  -35.1881  34.0625  55.6794
 IN0  C38   C   CH1   0  -0.224  -36.1985  33.5692  54.7810
 IN0  C61   C   CH2   0  -0.590  -37.3270  32.8505  55.5194
 IN0  C62   C   C     0   0.579  -38.1134  33.7813  56.3977
 IN0  O64   O   OH1   0  -0.591  -38.9072  33.1314  57.2356
 IN0  O63   O   O     0  -0.444  -38.0582  34.9846  56.3270
 IN0  C60   C   C     0   0.553  -36.6749  34.7008  53.8899
 IN0  O66   O   O     0  -0.432  -36.1269  35.7669  53.7893
 IN0  O65   O   OH1   0  -0.589  -37.7362  34.3416  53.1868
 IN0  C4    C   C     0   0.517  -35.0241  32.8949  59.1091
 IN0  O13   O   O     0  -0.441  -35.8643  33.6701  58.6942
 IN0  N3    N   NT    0  -0.563  -35.3134  31.8977  59.9947
 IN0  C2    C   CR6   0   0.294  -34.2977  31.0248  60.4534
 IN0  C8    C   CR16  0  -0.306  -34.5030  29.6486  60.4467
 IN0  C9    C   CR16  0  -0.214  -33.5200  28.7837  60.8917
 IN0  C20   C   CR6   0  -0.033  -32.3128  29.3021  61.3290
 IN0  CL36  CL  CL    0  -0.121  -31.0694  28.2309  61.8800
 IN0  C21   C   CR16  0  -0.240  -32.0852  30.6660  61.3293
 IN0  C43   C   CH2   0  -0.288  -36.7106  31.6600  60.3609
 IN0  C10   C   CT    0  -0.106  -37.1380  32.1529  61.7517
 IN0  C32   C   CH3   0  -0.641  -36.8966  33.6530  61.9052
 IN0  C25   C   CH3   0  -0.631  -38.6388  31.8728  61.8632
 IN0  C24   C   CH3   0  -0.649  -36.4094  31.3923  62.8594
 IN0  H7    H   HCH1  0   0.242  -33.7489  33.5068  61.3560
 IN0  H28   H   HCR6  0   0.261  -30.4133  33.7495  59.9853
 IN0  H27   H   HCR6  0   0.261  -28.4342  34.4536  61.2565
 IN0  H26   H   HCR6  0   0.258  -28.5135  34.5943  63.7140
 IN0  H29   H   HCR6  0   0.258  -29.7420  34.3398  65.7988
 IN0  H30   H   HCR6  0   0.261  -31.8012  33.7529  67.0152
 IN0  H31   H   HCR6  0   0.260  -33.8139  33.0241  65.7562
 IN0  H33   H   HCR6  0   0.225  -33.7784  32.8828  63.3407
 IN0  H5    H   HCH1  0   0.261  -33.2302  31.9548  58.3666
 IN0  H141  H   HCH2  0   0.267  -33.7511  34.8595  57.5930
 IN0  H142  H   HCH2  0   0.297  -32.4286  33.8326  57.0396
 IN0  H23   H   HNH1  0   0.402  -35.3209  34.9790  56.0760
 IN0  H38   H   HCH1  0   0.327  -35.7326  32.8387  54.1113
 IN0  H611  H   HCH2  0   0.308  -38.0126  32.3736  54.8144
 IN0  H612  H   HCH2  0   0.301  -36.9082  32.0383  56.1152
 IN0  H64   H   HOH1  0   0.479  -39.4249  33.7616  57.7587
 IN0  H65   H   HOH1  0   0.491  -38.0005  35.0586  52.5906
 IN0  H8    H   HCR6  0   0.305  -35.4289  29.2314  60.0771
 IN0  H9    H   HCR6  0   0.280  -33.6918  27.7168  60.8839
 IN0  H21   H   HCR6  0   0.275  -31.1356  31.0511  61.6742
 IN0  H431  H   HCH2  0   0.266  -37.3248  32.1416  59.6021
 IN0  H432  H   HCH2  0   0.252  -36.9114  30.5900  60.2876
 IN0  H321  H   HCH3  0   0.226  -37.2787  34.0034  62.8660
 IN0  H322  H   HCH3  0   0.224  -35.8344  33.9029  61.8755
 IN0  H323  H   HCH3  0   0.233  -37.3910  34.2224  61.1170
 IN0  H251  H   HCH3  0   0.228  -39.0155  32.1707  62.8434
 IN0  H252  H   HCH3  0   0.223  -39.2061  32.4231  61.1095
 IN0  H253  H   HCH3  0   0.225  -38.8596  30.8108  61.7359
 IN0  H241  H   HCH3  0   0.230  -36.7568  31.7224  63.8402
 IN0  H242  H   HCH3  0   0.232  -36.5772  30.3158  62.7883
 IN0  H243  H   HCH3  0   0.230  -35.3308  31.5498  62.8289

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
 IN0  C1   C7    single    1.517  0.020  1.517
 IN0  C1   C2    aromatic  1.401  0.020  1.401
 IN0  C1   C21   aromatic  1.388  0.020  1.388
 IN0  C7   C17   single    1.509  0.020  1.509
 IN0  C7   O6    single    1.413  0.020  1.413
 IN0  C7   H7    single    0.970  0.020  1.090
 IN0  C17  C28   aromatic  1.371  0.020  1.371
 IN0  C17  C15   aromatic  1.426  0.020  1.426
 IN0  C28  C27   aromatic  1.409  0.020  1.409
 IN0  C28  H28   single    0.930  0.020  1.080
 IN0  C27  C26   aromatic  1.365  0.020  1.365
 IN0  C27  H27   single    0.930  0.020  1.080
 IN0  C26  C16   aromatic  1.414  0.020  1.414
 IN0  C26  H26   single    0.930  0.020  1.080
 IN0  C16  C29   aromatic  1.415  0.020  1.415
 IN0  C16  C15   aromatic  1.421  0.020  1.421
 IN0  C29  C30   aromatic  1.367  0.020  1.367
 IN0  C29  H29   single    0.930  0.020  1.080
 IN0  C30  C31   aromatic  1.408  0.020  1.408
 IN0  C30  H30   single    0.930  0.020  1.080
 IN0  C31  C33   aromatic  1.369  0.020  1.369
 IN0  C31  H31   single    0.930  0.020  1.080
 IN0  C33  C15   aromatic  1.416  0.020  1.416
 IN0  C33  H33   single    0.930  0.020  1.080
 IN0  O6   C5    single    1.409  0.020  1.409
 IN0  C5   C14   single    1.520  0.020  1.520
 IN0  C5   C4    single    1.537  0.020  1.537
 IN0  C5   H5    single    0.970  0.020  1.090
 IN0  C14  C11   single    1.512  0.020  1.512
 IN0  C14  H141  single    0.970  0.020  1.090
 IN0  C14  H142  single    0.970  0.020  1.090
 IN0  C11  O58   double    1.223  0.020  1.223
 IN0  C11  N23   single    1.343  0.020  1.343
 IN0  N23  C38   single    1.439  0.020  1.439
 IN0  N23  H23   single    0.860  0.020  1.020
 IN0  C38  C61   single    1.528  0.020  1.528
 IN0  C38  C60   single    1.517  0.020  1.517
 IN0  C38  H38   single    0.970  0.020  1.090
 IN0  C61  C62   single    1.502  0.020  1.502
 IN0  C61  H611  single    0.970  0.020  1.090
 IN0  C61  H612  single    0.970  0.020  1.090
 IN0  C62  O64   single    1.325  0.020  1.325
 IN0  C62  O63   double    1.207  0.020  1.207
 IN0  O64  H64   single    0.850  0.020  0.980
 IN0  C60  O66   double    1.203  0.020  1.203
 IN0  C60  O65   single    1.323  0.020  1.323
 IN0  O65  H65   single    0.850  0.020  0.980
 IN0  C4   O13   double    1.216  0.020  1.216
 IN0  C4   N3    single    1.365  0.020  1.365
 IN0  N3   C2    single    1.416  0.020  1.416
 IN0  N3   C43   single    1.464  0.020  1.464
 IN0  C2   C8    aromatic  1.391  0.020  1.391
 IN0  C8   C9    aromatic  1.383  0.020  1.383
 IN0  C8   H8    single    0.930  0.020  1.080
 IN0  C9   C20   aromatic  1.385  0.020  1.385
 IN0  C9   H9    single    0.930  0.020  1.080
 IN0  C20  CL36  single    1.731  0.020  1.731
 IN0  C20  C21   aromatic  1.383  0.020  1.383
 IN0  C21  H21   single    0.930  0.020  1.080
 IN0  C43  C10   single    1.536  0.020  1.536
 IN0  C43  H431  single    0.970  0.020  1.090
 IN0  C43  H432  single    0.970  0.020  1.090
 IN0  C10  C32   single    1.527  0.020  1.527
 IN0  C10  C25   single    1.531  0.020  1.531
 IN0  C10  C24   single    1.529  0.020  1.529
 IN0  C32  H321  single    0.970  0.020  1.090
 IN0  C32  H322  single    0.970  0.020  1.090
 IN0  C32  H323  single    0.970  0.020  1.090
 IN0  C25  H251  single    0.970  0.020  1.090
 IN0  C25  H252  single    0.970  0.020  1.090
 IN0  C25  H253  single    0.970  0.020  1.090
 IN0  C24  H241  single    0.970  0.020  1.090
 IN0  C24  H242  single    0.970  0.020  1.090
 IN0  C24  H243  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
 IN0  C21   C1   C2    119.23  3.000
 IN0  C21   C1   C7    121.47  3.000
 IN0  C2    C1   C7    119.28  3.000
 IN0  H7    C7   O6    108.08  3.000
 IN0  H7    C7   C17   107.99  3.000
 IN0  O6    C7   C17   108.02  3.000
 IN0  H7    C7   C1    107.46  3.000
 IN0  O6    C7   C1    111.45  3.000
 IN0  C17   C7   C1    113.65  3.000
 IN0  C15   C17  C28   119.52  3.000
 IN0  C15   C17  C7    119.87  3.000
 IN0  C28   C17  C7    120.61  3.000
 IN0  H28   C28  C27   118.57  3.000
 IN0  H28   C28  C17   120.18  3.000
 IN0  C27   C28  C17   121.24  3.000
 IN0  H27   C27  C26   120.35  3.000
 IN0  H27   C27  C28   119.27  3.000
 IN0  C26   C27  C28   120.37  3.000
 IN0  H26   C26  C16   119.10  3.000
 IN0  H26   C26  C27   120.61  3.000
 IN0  C16   C26  C27   120.29  3.000
 IN0  C15   C16  C29   119.57  3.000
 IN0  C15   C16  C26   119.59  3.000
 IN0  C29   C16  C26   120.84  3.000
 IN0  H29   C29  C30   120.40  3.000
 IN0  H29   C29  C16   118.64  3.000
 IN0  C30   C29  C16   120.96  3.000
 IN0  H30   C30  C31   119.87  3.000
 IN0  H30   C30  C29   120.38  3.000
 IN0  C31   C30  C29   119.74  3.000
 IN0  H31   C31  C33   119.78  3.000
 IN0  H31   C31  C30   119.70  3.000
 IN0  C33   C31  C30   120.51  3.000
 IN0  H33   C33  C15   120.29  3.000
 IN0  H33   C33  C31   118.38  3.000
 IN0  C15   C33  C31   121.34  3.000
 IN0  C33   C15  C16   117.87  3.000
 IN0  C33   C15  C17   123.14  3.000
 IN0  C16   C15  C17   118.99  3.000
 IN0  C5    O6   C7    116.09  3.000
 IN0  H5    C5   C4    108.83  3.000
 IN0  H5    C5   C14   108.34  3.000
 IN0  C4    C5   C14   110.49  3.000
 IN0  H5    C5   O6    110.44  3.000
 IN0  C4    C5   O6    111.55  3.000
 IN0  C14   C5   O6    107.14  3.000
 IN0  H142  C14  H141  107.76  3.000
 IN0  H142  C14  C11   108.37  3.000
 IN0  H141  C14  C11   112.18  3.000
 IN0  H142  C14  C5    108.25  3.000
 IN0  H141  C14  C5    110.67  3.000
 IN0  C11   C14  C5    109.49  3.000
 IN0  N23   C11  O58   122.81  3.000
 IN0  N23   C11  C14   116.01  3.000
 IN0  O58   C11  C14   121.18  3.000
 IN0  H23   N23  C38   117.71  3.000
 IN0  H23   N23  C11   118.38  3.000
 IN0  C38   N23  C11   121.21  3.000
 IN0  H38   C38  C60   105.77  3.000
 IN0  H38   C38  C61   107.22  3.000
 IN0  C60   C38  C61   113.75  3.000
 IN0  H38   C38  N23   108.16  3.000
 IN0  C60   C38  N23   109.36  3.000
 IN0  C61   C38  N23   112.21  3.000
 IN0  H612  C61  H611  105.56  3.000
 IN0  H612  C61  C62   110.06  3.000
 IN0  H611  C61  C62   108.61  3.000
 IN0  H612  C61  C38   109.30  3.000
 IN0  H611  C61  C38   110.90  3.000
 IN0  C62   C61  C38   112.20  3.000
 IN0  O63   C62  O64   123.62  3.000
 IN0  O63   C62  C61   124.04  3.000
 IN0  O64   C62  C61   112.31  3.000
 IN0  H64   O64  C62   110.04  3.000
 IN0  O65   C60  O66   124.17  3.000
 IN0  O65   C60  C38   111.20  3.000
 IN0  O66   C60  C38   124.55  3.000
 IN0  H65   O65  C60   110.17  3.000
 IN0  N3    C4   O13   122.73  3.000
 IN0  N3    C4   C5    116.22  3.000
 IN0  O13   C4   C5    121.02  3.000
 IN0  C43   N3   C2    120.24  3.000
 IN0  C43   N3   C4    118.90  3.000
 IN0  C2    N3   C4    120.58  3.000
 IN0  C8    C2   N3    120.17  3.000
 IN0  C8    C2   C1    119.65  3.000
 IN0  N3    C2   C1    120.18  3.000
 IN0  H8    C8   C9    118.53  3.000
 IN0  H8    C8   C2    120.65  3.000
 IN0  C9    C8   C2    120.81  3.000
 IN0  H9    C9   C20   120.70  3.000
 IN0  H9    C9   C8    120.14  3.000
 IN0  C20   C9   C8    119.16  3.000
 IN0  C21   C20  CL36  119.48  3.000
 IN0  C21   C20  C9    120.85  3.000
 IN0  CL36  C20  C9    119.67  3.000
 IN0  H21   C21  C20   119.73  3.000
 IN0  H21   C21  C1    119.98  3.000
 IN0  C20   C21  C1    120.28  3.000
 IN0  H432  C43  H431  106.45  3.000
 IN0  H432  C43  C10   108.92  3.000
 IN0  H431  C43  C10   109.40  3.000
 IN0  H432  C43  N3    108.55  3.000
 IN0  H431  C43  N3    107.00  3.000
 IN0  C10   C43  N3    116.10  3.000
 IN0  C24   C10  C25   108.88  3.000
 IN0  C24   C10  C32   109.91  3.000
 IN0  C25   C10  C32   109.11  3.000
 IN0  C24   C10  C43   111.33  3.000
 IN0  C25   C10  C43   106.26  3.000
 IN0  C32   C10  C43   111.23  3.000
 IN0  H323  C32  H322  107.57  3.000
 IN0  H323  C32  H321  108.04  3.000
 IN0  H322  C32  H321  106.92  3.000
 IN0  H323  C32  C10   111.62  3.000
 IN0  H322  C32  C10   112.09  3.000
 IN0  H321  C32  C10   110.39  3.000
 IN0  H253  C25  H252  107.73  3.000
 IN0  H253  C25  H251  107.48  3.000
 IN0  H252  C25  H251  107.63  3.000
 IN0  H253  C25  C10   111.57  3.000
 IN0  H252  C25  C10   111.52  3.000
 IN0  H251  C25  C10   110.72  3.000
 IN0  H243  C24  H242  107.02  3.000
 IN0  H243  C24  H241  107.23  3.000
 IN0  H242  C24  H241  107.92  3.000
 IN0  H243  C24  C10   112.30  3.000
 IN0  H242  C24  C10   111.73  3.000
 IN0  H241  C24  C10   110.42  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
 IN0  CONST_01  C9    C8   C2   C1      0.00   0.0  0
 IN0  CONST_02  C9    C20  C21  C1      0.00   0.0  0
 IN0  CONST_03  C26   C27  C28  C17     0.00   0.0  0
 IN0  CONST_04  C26   C16  C15  C17     0.00   0.0  0
 IN0  CONST_05  C29   C16  C15  C17   180.00   0.0  0
 IN0  CONST_06  C31   C33  C15  C17   180.00   0.0  0
 IN0  CONST_07  C16   C15  C17  C28     0.00   0.0  0
 IN0  CONST_08  C33   C15  C17  C28   180.00   0.0  0
 IN0  CONST_09  C16   C26  C27  C28     0.00   0.0  0
 IN0  CONST_10  C15   C17  C28  C27     0.00   0.0  0
 IN0  CONST_11  C29   C16  C26  C27   180.00   0.0  0
 IN0  CONST_12  C15   C16  C26  C27     0.00   0.0  0
 IN0  CONST_13  C30   C29  C16  C26   180.00   0.0  0
 IN0  CONST_14  C33   C15  C16  C26   180.00   0.0  0
 IN0  CONST_15  C31   C30  C29  C16     0.00   0.0  0
 IN0  CONST_16  C31   C33  C15  C16     0.00   0.0  0
 IN0  CONST_17  C33   C15  C16  C29     0.00   0.0  0
 IN0  CONST_18  C33   C31  C30  C29     0.00   0.0  0
 IN0  CONST_19  C15   C16  C29  C30     0.00   0.0  0
 IN0  CONST_20  C15   C33  C31  C30     0.00   0.0  0
 IN0  CONST_21  C20   C21  C1   C2      0.00   0.0  0
 IN0  CONST_22  C20   C9   C8   C2      0.00   0.0  0
 IN0  CONST_23  C21   C1   C2   C8      0.00   0.0  0
 IN0  CONST_24  C21   C20  C9   C8      0.00   0.0  0
 IN0  CONST_25  C27   C28  C17  C7    180.00   0.0  0
 IN0  CONST_26  C16   C15  C17  C7    180.00   0.0  0
 IN0  CONST_27  C33   C15  C17  C7      0.00   0.0  0
 IN0  CONST_28  C2    N3   C4   C5      0.00   0.0  0
 IN0  CONST_29  CL36  C20  C21  C1    180.00   0.0  0
 IN0  CONST_30  CL36  C20  C9   C8    180.00   0.0  0
 IN0  CONST_31  C43   N3   C4   C5    180.00   0.0  0
 IN0  CONST_32  C2    N3   C4   O13   180.00   0.0  0
 IN0  CONST_33  H8    C8   C2   C1    180.00   0.0  0
 IN0  CONST_34  H21   C21  C1   C7      0.00   0.0  0
 IN0  CONST_35  H28   C28  C17  C7      0.00   0.0  0
 IN0  CONST_36  H27   C27  C28  C17   180.00   0.0  0
 IN0  CONST_37  H33   C33  C15  C17     0.00   0.0  0
 IN0  CONST_38  H26   C26  C27  C28   180.00   0.0  0
 IN0  CONST_39  H29   C29  C16  C26     0.00   0.0  0
 IN0  CONST_40  H30   C30  C29  C16   180.00   0.0  0
 IN0  CONST_41  H31   C31  C30  C29   180.00   0.0  0
 IN0  CONST_42  H9    C9   C8   C2    180.00   0.0  0
 IN0  CONST_43  C43   N3   C4   O13     0.00   0.0  0
 IN0  CONST_44  C38   N23  C11  C14   180.00   0.0  0
 IN0  CONST_45  C38   N23  C11  O58     0.00   0.0  0
 IN0  CONST_46  H23   N23  C11  C14     0.00   0.0  0
 IN0  CONST_47  H65   O65  C60  C38   180.00   0.0  0
 IN0  CONST_48  H64   O64  C62  C61   180.00   0.0  0
 IN0  Var_01    C4    N3   C2   C1     47.94  30.0  1
 IN0  Var_02    C10   C43  N3   C4   -104.69  30.0  3
 IN0  Var_03    O58   C11  C14  C5    -51.23  30.0  3
 IN0  Var_04    C32   C10  C43  N3     57.91  30.0  3
 IN0  Var_05    O64   C62  C61  C38  -167.27  30.0  3
 IN0  Var_06    H321  C32  C10  C43   175.43  30.0  3
 IN0  Var_07    H251  C25  C10  C43   178.32  30.0  3
 IN0  Var_08    H241  C24  C10  C43  -177.44  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
 IN0  chir_01  C7   C1   C17  O6   negativ
 IN0  chir_02  C5   O6   C14  C4   positiv
 IN0  chir_03  C38  N23  C61  C60  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
 IN0  plan-1  C7    0.020
 IN0  plan-1  C17   0.020
 IN0  plan-1  C28   0.020
 IN0  plan-1  C27   0.020
 IN0  plan-1  C26   0.020
 IN0  plan-1  C16   0.020
 IN0  plan-1  C29   0.020
 IN0  plan-1  C30   0.020
 IN0  plan-1  C31   0.020
 IN0  plan-1  C33   0.020
 IN0  plan-1  C15   0.020
 IN0  plan-1  H28   0.020
 IN0  plan-1  H27   0.020
 IN0  plan-1  H26   0.020
 IN0  plan-1  H29   0.020
 IN0  plan-1  H30   0.020
 IN0  plan-1  H31   0.020
 IN0  plan-1  H33   0.020
 IN0  plan-2  C1    0.020
 IN0  plan-2  C7    0.020
 IN0  plan-2  N3    0.020
 IN0  plan-2  C2    0.020
 IN0  plan-2  C8    0.020
 IN0  plan-2  C9    0.020
 IN0  plan-2  C20   0.020
 IN0  plan-2  CL36  0.020
 IN0  plan-2  C21   0.020
 IN0  plan-2  H8    0.020
 IN0  plan-2  H9    0.020
 IN0  plan-2  H21   0.020
 IN0  plan-3  C14   0.020
 IN0  plan-3  C11   0.020
 IN0  plan-3  O58   0.020
 IN0  plan-3  N23   0.020
 IN0  plan-3  C38   0.020
 IN0  plan-3  H23   0.020
 IN0  plan-4  C5    0.020
 IN0  plan-4  C4    0.020
 IN0  plan-4  O13   0.020
 IN0  plan-4  N3    0.020
 IN0  plan-4  C2    0.020
 IN0  plan-4  C43   0.020
 IN0  plan-5  C61   0.020
 IN0  plan-5  C62   0.020
 IN0  plan-5  O64   0.020
 IN0  plan-5  O63   0.020
 IN0  plan-5  H64   0.020
 IN0  plan-6  C38   0.020
 IN0  plan-6  C60   0.020
 IN0  plan-6  O66   0.020
 IN0  plan-6  O65   0.020
 IN0  plan-6  H65   0.020

