# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 14:01:24 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3CCCc4ccccc34)N5CCCC[S]5(=O)=O
#
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
 C44  C44  N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide  ligand  84  42  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C44
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
 C44  C1    C  C     0   0.494  30.3351   1.5478  33.4815
 C44  N2    N  NH1   0  -0.620  29.0192   1.5362  33.2141
 C44  C3    C  CH1   0  -0.119  28.3650   2.4016  32.2593
 C44  C4    C  CH1   0   0.048  27.6629   3.5556  33.0007
 C44  C5    C  CH2   0  -0.527  27.3839   1.5818  31.4101
 C44  C6    C  CH2   0  -0.289  28.6423   4.3912  33.8165
 C44  O7    O  O     0  -0.479  31.1407   2.2917  32.9431
 C44  C8    C  CR6   0  -0.024  30.7423   0.5893  34.5531
 C44  C9    C  CR16  0  -0.380  30.3997  -0.7522  34.4593
 C44  C10   C  CR6   0   0.419  30.7848  -1.6518  35.4635
 C44  C11   C  CR16  0  -0.383  31.4639  -1.1392  36.5818
 C44  C12   C  CR6   0   0.355  31.7945   0.2042  36.6604
 C44  C13   C  CR16  0  -0.351  31.4618   1.0783  35.6320
 C44  C14   C  CR6   0   0.160  28.0222   0.3329  30.8695
 C44  C15   C  CR16  0  -0.301  28.9355   0.3955  29.8193
 C44  C16   C  CR16  0  -0.240  29.5651  -0.7507  29.3542
 C44  C17   C  CR16  0  -0.272  29.2879  -1.9837  29.9317
 C44  C18   C  CR16  0  -0.241  28.3724  -2.0603  30.9724
 C44  C19   C  CR16  0  -0.333  27.7468  -0.9097  31.4353
 C44  N20   N  NH1   0  -0.598  27.9430   5.3368  34.6603
 C44  N32   N  NH1   0  -0.689  30.5357  -2.9908  35.3748
 C44  C33   C  CH2   0  -0.320  29.5878  -3.5585  34.4427
 C44  C34   C  CH3   0  -0.673  28.1295  -3.2320  34.7458
 C44  S41   S  S     0   1.358  31.6413   1.5770  38.9263
 C44  C42   C  CH2   0  -0.602  31.4725   0.3755  40.2361
 C44  C43   C  CH2   0  -0.468  32.8423  -0.1754  40.6191
 C44  C44   C  CH2   0  -0.453  33.5514  -0.8320  39.4386
 C44  C45   C  CH2   0  -0.336  33.7407   0.1129  38.2579
 C44  O52   O  OS    0  -0.663  32.5032   2.6447  39.4138
 C44  O53   O  OS    0  -0.636  30.3390   1.9053  38.3722
 C44  C54   C  CH1   0  -0.149  28.7231   5.8928  35.7598
 C44  C56   C  CH2   0  -0.441  28.8315   4.8775  36.8962
 C44  C57   C  CH2   0  -0.441  29.8165   5.3312  37.9592
 C44  C58   C  CH2   0  -0.505  31.2109   5.4055  37.3597
 C44  C59   C  CR6   0   0.068  31.2397   6.2335  36.1021
 C44  C60   C  CR6   0   0.079  30.0808   6.4604  35.3538
 C44  C67   C  CR16  0  -0.305  32.4441   6.7980  35.6784
 C44  C68   C  CR16  0  -0.260  32.5157   7.5785  34.5373
 C44  C69   C  CR16  0  -0.264  31.3619   7.8149  33.7991
 C44  C70   C  CR16  0  -0.292  30.1630   7.2588  34.2121
 C44  N75   N  N     0  -0.704  32.4938   0.7294  37.7790
 C44  O82   O  OH1   0  -0.662  26.9111   4.3563  32.1151
 C44  H2    H  HNH1  0   0.402  28.4299   0.9422  33.7772
 C44  H3    H  HCH1  0   0.258  29.1434   2.8125  31.6108
 C44  H4    H  HCH1  0   0.221  26.9336   3.1158  33.6905
 C44  H5C1  H  HCH2  0   0.248  26.5147   1.3144  32.0191
 C44  H5C2  H  HCH2  0   0.264  27.0165   2.2047  30.5938
 C44  H6C1  H  HCH2  0   0.229  29.2175   3.7280  34.4607
 C44  H6C2  H  HCH2  0   0.207  29.3729   4.8576  33.1375
 C44  H82   H  HOH1  0   0.445  27.5168   4.7810  31.4967
 C44  H20   H  HNH1  0   0.348  27.5394   6.0759  34.1017
 C44  H9    H  HCR6  0   0.273  29.8604  -1.0974  33.5856
 C44  H13   H  HCR6  0   0.254  31.7421   2.1211  35.6910
 C44  H11   H  HCR6  0   0.269  31.7214  -1.8126  37.3908
 C44  H32   H  HNH1  0   0.384  30.6787  -3.5181  36.2206
 C44  H15   H  HCR6  0   0.247  29.1586   1.3527  29.3613
 C44  H19   H  HCR6  0   0.250  27.0312  -0.9791  32.2472
 C44  H16   H  HCR6  0   0.254  30.2721  -0.6827  28.5372
 C44  H17   H  HCR6  0   0.255  29.7784  -2.8781  29.5700
 C44  H18   H  HCR6  0   0.252  28.1404  -3.0180  31.4213
 C44  H54   H  HCH1  0   0.250  28.1338   6.7348  36.1417
 C44  H331  H  HCH2  0   0.229  29.8442  -3.2384  33.4297
 C44  H332  H  HCH2  0   0.260  29.7351  -4.6382  34.4573
 C44  H341  H  HCH3  0   0.234  27.8414  -3.6145  35.7253
 C44  H342  H  HCH3  0   0.227  27.9458  -2.1565  34.7372
 C44  H343  H  HCH3  0   0.232  27.4748  -3.6862  34.0008
 C44  H422  H  HCH2  0   0.292  30.8117  -0.4075  39.8586
 C44  H431  H  HCH2  0   0.253  33.4559   0.6249  41.0375
 C44  H432  H  HCH2  0   0.275  32.6966  -0.9046  41.4170
 C44  H441  H  HCH2  0   0.263  34.5358  -1.1808  39.7554
 C44  H442  H  HCH2  0   0.243  32.9939  -1.7188  39.1270
 C44  H451  H  HCH2  0   0.271  34.4360   0.9121  38.5242
 C44  H452  H  HCH2  0   0.281  34.1793  -0.4116  37.4106
 C44  H561  H  HCH2  0   0.232  27.8365   4.7206  37.3177
 C44  H562  H  HCH2  0   0.221  29.1660   3.9061  36.5171
 C44  H571  H  HCH2  0   0.215  29.5243   6.3113  38.3512
 C44  H572  H  HCH2  0   0.235  29.8128   4.6366  38.8001
 C44  H581  H  HCH2  0   0.240  31.9237   5.8101  38.0819
 C44  H582  H  HCH2  0   0.240  31.5534   4.3892  37.1371
 C44  H67   H  HCR6  0   0.241  33.3404   6.6250  36.2642
 C44  H70   H  HCR6  0   0.236  29.2677   7.4520  33.6311
 C44  H68   H  HCR6  0   0.248  33.4609   8.0081  34.2303
 C44  H69   H  HCR6  0   0.247  31.3965   8.4311  32.9097
 C44  H421  H  HCH2  0   0.316  30.9784   0.8775  41.0694

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
 C44  C1   N2    single    1.343  0.020  1.343
 C44  C1   O7    double    1.222  0.020  1.222
 C44  C1   C8    single    1.494  0.020  1.494
 C44  N2   C3    single    1.445  0.020  1.445
 C44  C3   C4    single    1.541  0.020  1.541
 C44  C3   C5    single    1.535  0.020  1.535
 C44  C4   C6    single    1.524  0.020  1.524
 C44  C4   O82   single    1.411  0.020  1.411
 C44  C5   C14   single    1.503  0.020  1.503
 C44  C6   N20   single    1.447  0.020  1.447
 C44  C8   C9    aromatic  1.388  0.020  1.388
 C44  C8   C13   aromatic  1.386  0.020  1.386
 C44  C9   C10   aromatic  1.402  0.020  1.402
 C44  C10  C11   aromatic  1.405  0.020  1.405
 C44  C10  N32   single    1.365  0.020  1.365
 C44  C11  C12   aromatic  1.386  0.020  1.386
 C44  C12  C13   aromatic  1.390  0.020  1.390
 C44  C12  N75   single    1.420  0.020  1.420
 C44  C14  C15   aromatic  1.393  0.020  1.393
 C44  C14  C19   aromatic  1.393  0.020  1.393
 C44  C15  C16   aromatic  1.388  0.020  1.388
 C44  C16  C17   aromatic  1.389  0.020  1.389
 C44  C17  C18   aromatic  1.388  0.020  1.388
 C44  C18  C19   aromatic  1.389  0.020  1.389
 C44  N20  C54   single    1.458  0.020  1.458
 C44  N32  C33   single    1.446  0.020  1.446
 C44  C33  C34   single    1.525  0.020  1.525
 C44  S41  C42   single    1.785  0.020  1.785
 C44  S41  O52   double    1.456  0.020  1.456
 C44  S41  O53   double    1.453  0.020  1.453
 C44  S41  N75   single    1.662  0.020  1.662
 C44  C42  C43   single    1.525  0.020  1.525
 C44  C43  C44   single    1.526  0.020  1.526
 C44  C44  C45   single    1.524  0.020  1.524
 C44  C45  N75   single    1.471  0.020  1.471
 C44  C54  C56   single    1.528  0.020  1.528
 C44  C54  C60   single    1.527  0.020  1.527
 C44  C56  C57   single    1.519  0.020  1.519
 C44  C57  C58   single    1.520  0.020  1.520
 C44  C58  C59   single    1.506  0.020  1.506
 C44  C59  C60   aromatic  1.398  0.020  1.398
 C44  C59  C67   aromatic  1.396  0.020  1.396
 C44  C60  C70   aromatic  1.396  0.020  1.396
 C44  C67  C68   aromatic  1.384  0.020  1.384
 C44  C68  C69   aromatic  1.390  0.020  1.390
 C44  C69  C70   aromatic  1.385  0.020  1.385
 C44  N2   H2    single    0.860  0.020  1.020
 C44  C3   H3    single    0.970  0.020  1.090
 C44  C4   H4    single    0.970  0.020  1.090
 C44  C5   H5C1  single    0.970  0.020  1.090
 C44  C5   H5C2  single    0.970  0.020  1.090
 C44  C6   H6C1  single    0.970  0.020  1.090
 C44  C6   H6C2  single    0.970  0.020  1.090
 C44  O82  H82   single    0.850  0.020  0.980
 C44  N20  H20   single    0.890  0.020  1.040
 C44  C9   H9    single    0.930  0.020  1.080
 C44  C13  H13   single    0.930  0.020  1.080
 C44  C11  H11   single    0.930  0.020  1.080
 C44  N32  H32   single    0.890  0.020  1.040
 C44  C15  H15   single    0.930  0.020  1.080
 C44  C19  H19   single    0.930  0.020  1.080
 C44  C16  H16   single    0.930  0.020  1.080
 C44  C17  H17   single    0.930  0.020  1.080
 C44  C18  H18   single    0.930  0.020  1.080
 C44  C54  H54   single    0.970  0.020  1.090
 C44  C33  H331  single    0.970  0.020  1.090
 C44  C33  H332  single    0.970  0.020  1.090
 C44  C34  H341  single    0.970  0.020  1.090
 C44  C34  H342  single    0.970  0.020  1.090
 C44  C34  H343  single    0.970  0.020  1.090
 C44  C42  H421  single    0.970  0.020  1.090
 C44  C42  H422  single    0.970  0.020  1.090
 C44  C43  H431  single    0.970  0.020  1.090
 C44  C43  H432  single    0.970  0.020  1.090
 C44  C44  H441  single    0.970  0.020  1.090
 C44  C44  H442  single    0.970  0.020  1.090
 C44  C45  H451  single    0.970  0.020  1.090
 C44  C45  H452  single    0.970  0.020  1.090
 C44  C56  H561  single    0.970  0.020  1.090
 C44  C56  H562  single    0.970  0.020  1.090
 C44  C57  H571  single    0.970  0.020  1.090
 C44  C57  H572  single    0.970  0.020  1.090
 C44  C58  H581  single    0.970  0.020  1.090
 C44  C58  H582  single    0.970  0.020  1.090
 C44  C67  H67   single    0.930  0.020  1.080
 C44  C70  H70   single    0.930  0.020  1.080
 C44  C68  H68   single    0.930  0.020  1.080
 C44  C69  H69   single    0.930  0.020  1.080

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
 C44  C8    C1   O7    121.80  3.000
 C44  C8    C1   N2    113.85  3.000
 C44  O7    C1   N2    124.32  3.000
 C44  H2    N2   C3    117.20  3.000
 C44  H2    N2   C1    117.81  3.000
 C44  C3    N2   C1    124.75  3.000
 C44  H3    C3   C5    109.12  3.000
 C44  H3    C3   C4    109.18  3.000
 C44  C5    C3   C4    112.02  3.000
 C44  H3    C3   N2    107.14  3.000
 C44  C5    C3   N2    109.58  3.000
 C44  C4    C3   N2    109.68  3.000
 C44  H4    C4   O82   105.56  3.000
 C44  H4    C4   C6    108.10  3.000
 C44  O82   C4   C6    111.55  3.000
 C44  H4    C4   C3    107.79  3.000
 C44  O82   C4   C3    111.46  3.000
 C44  C6    C4   C3    112.04  3.000
 C44  H5C2  C5   H5C1  106.77  3.000
 C44  H5C2  C5   C14   110.39  3.000
 C44  H5C1  C5   C14   109.53  3.000
 C44  H5C2  C5   C3    108.93  3.000
 C44  H5C1  C5   C3    109.29  3.000
 C44  C14   C5   C3    111.80  3.000
 C44  H6C2  C6   H6C1  105.80  3.000
 C44  H6C2  C6   N20   113.79  3.000
 C44  H6C1  C6   N20   107.95  3.000
 C44  H6C2  C6   C4    109.18  3.000
 C44  H6C1  C6   C4    108.80  3.000
 C44  N20   C6   C4    111.09  3.000
 C44  C13   C8   C9    121.46  3.000
 C44  C13   C8   C1    118.26  3.000
 C44  C9    C8   C1    120.28  3.000
 C44  H9    C9   C10   120.66  3.000
 C44  H9    C9   C8    119.05  3.000
 C44  C10   C9   C8    120.26  3.000
 C44  N32   C10  C11   119.85  3.000
 C44  N32   C10  C9    122.19  3.000
 C44  C11   C10  C9    117.95  3.000
 C44  H11   C11  C12   120.22  3.000
 C44  H11   C11  C10   118.84  3.000
 C44  C12   C11  C10   120.94  3.000
 C44  N75   C12  C13   117.91  3.000
 C44  N75   C12  C11   121.38  3.000
 C44  C13   C12  C11   120.70  3.000
 C44  H13   C13  C12   120.26  3.000
 C44  H13   C13  C8    121.15  3.000
 C44  C12   C13  C8    118.58  3.000
 C44  C19   C14  C15   118.42  3.000
 C44  C19   C14  C5    120.75  3.000
 C44  C15   C14  C5    120.80  3.000
 C44  H15   C15  C16   119.61  3.000
 C44  H15   C15  C14   119.53  3.000
 C44  C16   C15  C14   120.86  3.000
 C44  H16   C16  C17   119.98  3.000
 C44  H16   C16  C15   119.82  3.000
 C44  C17   C16  C15   120.20  3.000
 C44  H17   C17  C18   120.26  3.000
 C44  H17   C17  C16   120.26  3.000
 C44  C18   C17  C16   119.48  3.000
 C44  H18   C18  C19   119.87  3.000
 C44  H18   C18  C17   120.06  3.000
 C44  C19   C18  C17   120.07  3.000
 C44  H19   C19  C18   119.58  3.000
 C44  H19   C19  C14   119.45  3.000
 C44  C18   C19  C14   120.97  3.000
 C44  H20   N20  C54   110.58  3.000
 C44  H20   N20  C6    110.40  3.000
 C44  C54   N20  C6    115.48  3.000
 C44  H32   N32  C33   115.41  3.000
 C44  H32   N32  C10   115.67  3.000
 C44  C33   N32  C10   123.15  3.000
 C44  H332  C33  H331  105.72  3.000
 C44  H332  C33  C34   109.80  3.000
 C44  H331  C33  C34   110.24  3.000
 C44  H332  C33  N32   106.97  3.000
 C44  H331  C33  N32   109.20  3.000
 C44  C34   C33  N32   114.51  3.000
 C44  H343  C34  H342  107.70  3.000
 C44  H343  C34  H341  107.99  3.000
 C44  H342  C34  H341  107.96  3.000
 C44  H343  C34  C33   110.43  3.000
 C44  H342  C34  C33   111.75  3.000
 C44  H341  C34  C33   110.86  3.000
 C44  N75   S41  O53   108.17  3.000
 C44  N75   S41  O52   107.55  3.000
 C44  O53   S41  O52   119.51  3.000
 C44  N75   S41  C42   102.23  3.000
 C44  O53   S41  C42   110.31  3.000
 C44  O52   S41  C42   107.69  3.000
 C44  H422  C42  H421  108.66  3.000
 C44  H422  C42  C43   111.80  3.000
 C44  H421  C42  C43   112.39  3.000
 C44  H422  C42  S41   106.63  3.000
 C44  H421  C42  S41   107.07  3.000
 C44  C43   C42  S41   110.02  3.000
 C44  H432  C43  H431  106.55  3.000
 C44  H432  C43  C44   109.90  3.000
 C44  H431  C43  C44   110.53  3.000
 C44  H432  C43  C42   107.78  3.000
 C44  H431  C43  C42   109.65  3.000
 C44  C44   C43  C42   112.24  3.000
 C44  H442  C44  H441  106.48  3.000
 C44  H442  C44  C45   110.21  3.000
 C44  H441  C44  C45   108.12  3.000
 C44  H442  C44  C43   109.43  3.000
 C44  H441  C44  C43   109.40  3.000
 C44  C45   C44  C43   112.98  3.000
 C44  H452  C45  H451  106.61  3.000
 C44  H452  C45  N75   106.86  3.000
 C44  H451  C45  N75   108.20  3.000
 C44  H452  C45  C44   110.75  3.000
 C44  H451  C45  C44   110.11  3.000
 C44  N75   C45  C44   114.00  3.000
 C44  H54   C54  C60   106.57  3.000
 C44  H54   C54  C56   106.83  3.000
 C44  C60   C54  C56   112.45  3.000
 C44  H54   C54  N20   105.54  3.000
 C44  C60   C54  N20   114.64  3.000
 C44  C56   C54  N20   110.20  3.000
 C44  H562  C56  H561  106.53  3.000
 C44  H562  C56  C57   108.01  3.000
 C44  H561  C56  C57   111.33  3.000
 C44  H562  C56  C54   110.72  3.000
 C44  H561  C56  C54   108.54  3.000
 C44  C57   C56  C54   111.60  3.000
 C44  H572  C57  H571  107.04  3.000
 C44  H572  C57  C58   109.78  3.000
 C44  H571  C57  C58   110.01  3.000
 C44  H572  C57  C56   110.32  3.000
 C44  H571  C57  C56   110.17  3.000
 C44  C58   C57  C56   109.49  3.000
 C44  H582  C58  H581  105.90  3.000
 C44  H582  C58  C59   109.54  3.000
 C44  H581  C58  C59   109.63  3.000
 C44  H582  C58  C57   108.77  3.000
 C44  H581  C58  C57   110.86  3.000
 C44  C59   C58  C57   111.96  3.000
 C44  C67   C59  C60   119.15  3.000
 C44  C67   C59  C58   119.49  3.000
 C44  C60   C59  C58   121.36  3.000
 C44  C70   C60  C59   118.81  3.000
 C44  C70   C60  C54   118.86  3.000
 C44  C59   C60  C54   122.31  3.000
 C44  H67   C67  C68   119.50  3.000
 C44  H67   C67  C59   118.98  3.000
 C44  C68   C67  C59   121.52  3.000
 C44  H68   C68  C69   120.44  3.000
 C44  H68   C68  C67   120.17  3.000
 C44  C69   C68  C67   119.39  3.000
 C44  H69   C69  C70   120.09  3.000
 C44  H69   C69  C68   120.43  3.000
 C44  C70   C69  C68   119.48  3.000
 C44  H70   C70  C69   118.91  3.000
 C44  H70   C70  C60   119.44  3.000
 C44  C69   C70  C60   121.66  3.000
 C44  C45   N75  S41   115.07  3.000
 C44  C45   N75  C12   121.26  3.000
 C44  S41   N75  C12   118.68  3.000
 C44  H82   O82  C4    108.53  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
 C44  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 C44  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 C44  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 C44  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 C44  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 C44  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 C44  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 C44  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 C44  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 C44  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 C44  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 C44  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 C44  CONST_13  C69   C70  C60  C59     0.00   0.0  0
 C44  CONST_14  C69   C68  C67  C59     0.00   0.0  0
 C44  CONST_15  C68   C67  C59  C60     0.00   0.0  0
 C44  CONST_16  C68   C69  C70  C60     0.00   0.0  0
 C44  CONST_17  C70   C60  C59  C67     0.00   0.0  0
 C44  CONST_18  C70   C69  C68  C67     0.00   0.0  0
 C44  CONST_19  N75   C12  C13  C8    180.00   0.0  0
 C44  CONST_20  N75   C12  C11  C10   180.00   0.0  0
 C44  CONST_21  C10   C9   C8   C1    180.00   0.0  0
 C44  CONST_22  C12   C13  C8   C1    180.00   0.0  0
 C44  CONST_23  C16   C15  C14  C5    180.00   0.0  0
 C44  CONST_24  C18   C19  C14  C5    180.00   0.0  0
 C44  CONST_25  N32   C10  C9   C8    180.00   0.0  0
 C44  CONST_26  N32   C10  C11  C12   180.00   0.0  0
 C44  CONST_27  H13   C13  C8   C9    180.00   0.0  0
 C44  CONST_28  H11   C11  C10  C9    180.00   0.0  0
 C44  CONST_29  H9    C9   C10  C11   180.00   0.0  0
 C44  CONST_30  H16   C16  C15  C14   180.00   0.0  0
 C44  CONST_31  H18   C18  C19  C14   180.00   0.0  0
 C44  CONST_32  H19   C19  C14  C15   180.00   0.0  0
 C44  CONST_33  H17   C17  C16  C15   180.00   0.0  0
 C44  CONST_34  H15   C15  C16  C17   180.00   0.0  0
 C44  CONST_35  H70   C70  C60  C54     0.00   0.0  0
 C44  CONST_36  H67   C67  C59  C58     0.00   0.0  0
 C44  CONST_37  H68   C68  C67  C59   180.00   0.0  0
 C44  CONST_38  H69   C69  C70  C60   180.00   0.0  0
 C44  CONST_41  H32   N32  C10  C9    180.00   0.0  0
 C44  CONST_42  C8    C1   N2   C3    180.00   0.0  0
 C44  CONST_43  H2    N2   C1   C8      0.00   0.0  0
 C44  CONST_44  O7    C1   N2   C3      0.00   0.0  0
 C44  Var_01    S41   N75  C12  C11  -102.44  30.0  2
 C44  Var_02    C42   S41  N75  C12   102.18  30.0  1
 C44  Var_03    C44   C45  N75  C12   -98.01  30.0  1
 C44  Var_04    C44   C43  C42  S41   -58.72  30.0  1
 C44  Var_05    C45   C44  C43  C42    57.75  30.0  1
 C44  Var_06    N75   S41  C42  C43    53.67  30.0  1
 C44  Var_07    N75   C45  C44  C43   -55.10  30.0  1
 C44  Var_08    C58   C57  C56  C54   -64.04  30.0  1
 C44  Var_09    C59   C58  C57  C56    52.47  30.0  1
 C44  Var_10    C60   C59  C58  C57   -21.66  30.0  1
 C44  Var_11    C9    C8   C1   N2     53.70  30.0  2
 C44  Var_12    C15   C14  C5   C3    -74.27  30.0  2
 C44  Var_13    C54   N20  C6   C4    162.11  30.0  3
 C44  Var_14    C34   C33  N32  C10   -68.81  30.0  3
 C44  Var_15    H341  C34  C33  N32   -60.71  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
 C44  chir_01  C3   N2   C4   C5   positiv
 C44  chir_02  C4   O82  C3   C6   negativ
 C44  chir_03  C54  N20  C56  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
 C44  plan-1  C1   0.020
 C44  plan-1  C8   0.020
 C44  plan-1  C9   0.020
 C44  plan-1  C10  0.020
 C44  plan-1  C11  0.020
 C44  plan-1  C12  0.020
 C44  plan-1  C13  0.020
 C44  plan-1  N32  0.020
 C44  plan-1  N75  0.020
 C44  plan-1  H9   0.020
 C44  plan-1  H13  0.020
 C44  plan-1  H11  0.020
 C44  plan-2  C5   0.020
 C44  plan-2  C14  0.020
 C44  plan-2  C15  0.020
 C44  plan-2  C16  0.020
 C44  plan-2  C17  0.020
 C44  plan-2  C18  0.020
 C44  plan-2  C19  0.020
 C44  plan-2  H15  0.020
 C44  plan-2  H19  0.020
 C44  plan-2  H16  0.020
 C44  plan-2  H17  0.020
 C44  plan-2  H18  0.020
 C44  plan-3  C54  0.020
 C44  plan-3  C58  0.020
 C44  plan-3  C59  0.020
 C44  plan-3  C60  0.020
 C44  plan-3  C67  0.020
 C44  plan-3  C68  0.020
 C44  plan-3  C69  0.020
 C44  plan-3  C70  0.020
 C44  plan-3  H67  0.020
 C44  plan-3  H70  0.020
 C44  plan-3  H68  0.020
 C44  plan-3  H69  0.020
 C44  plan-4  C1   0.020
 C44  plan-4  N2   0.020
 C44  plan-4  C3   0.020
 C44  plan-4  O7   0.020
 C44  plan-4  C8   0.020
 C44  plan-4  H2   0.020
 C44  plan-5  C10  0.020
 C44  plan-5  N32  0.020
 C44  plan-5  C33  0.020
 C44  plan-5  H32  0.020
 C44  plan-6  C12  0.020
 C44  plan-6  S41  0.020
 C44  plan-6  C45  0.020
 C44  plan-6  N75  0.020

