# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 16:22:53 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-[(methylsulfonyl)(phenyl)amino]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](C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=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
 AA9  AA9  N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-[(methylsulfonyl)(phenyl)amino]benzamide  ligand  93  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AA9
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
 AA9  C1    C  CH3   0  -0.690  -4.2250   2.4860  -5.0639
 AA9  C2    C  CH2   0  -0.283  -3.4731   1.7858  -3.9491
 AA9  N3    N  NH1   0  -0.690  -4.2846   1.7228  -2.7539
 AA9  C4    C  CR6   0   0.420  -3.8164   1.2140  -1.5776
 AA9  C5    C  CR16  0  -0.363  -4.5199   1.4395  -0.3846
 AA9  C6    C  CR6   0   0.335  -4.0937   0.8750   0.8050
 AA9  C7    C  CR16  0  -0.336  -2.9581   0.0768   0.8575
 AA9  C8    C  CR6   0  -0.017  -2.2278  -0.1082  -0.3080
 AA9  C9    C  CR16  0  -0.390  -2.6466   0.4455  -1.5126
 AA9  C10   C  C     0   0.520  -0.9863  -0.9422  -0.2510
 AA9  O11   O  O     0  -0.485  -0.9310  -1.9540   0.4329
 AA9  N12   N  NH1   0  -0.633   0.0341  -0.4728  -0.9875
 AA9  C13   C  CH1   0  -0.087   1.2884  -1.1608  -1.1906
 AA9  C14   C  CH2   0  -0.558   1.4626  -1.5321  -2.6732
 AA9  C15   C  CR6   0   0.156   0.2165  -2.1356  -3.2565
 AA9  C16   C  CR16  0  -0.325  -0.5683  -1.4185  -4.1548
 AA9  C17   C  CR16  0  -0.243  -1.7397  -1.9593  -4.6702
 AA9  C18   C  CR16  0  -0.267  -2.1447  -3.2309  -4.2897
 AA9  C19   C  CR16  0  -0.243  -1.3680  -3.9566  -3.3947
 AA9  C20   C  CR16  0  -0.291  -0.1984  -3.4122  -2.8836
 AA9  C21   C  CH1   0  -0.001   2.4309  -0.2971  -0.6362
 AA9  O22   O  OH1   0  -0.662   2.3973   1.0136  -1.1696
 AA9  C23   C  CH2   0  -0.285   3.8030  -0.9350  -0.8128
 AA9  N24   N  NH1   0  -0.603   4.7857  -0.1821  -0.0622
 AA9  C25   C  CH1   0  -0.206   6.1606  -0.6007  -0.2349
 AA9  C26   C  CH3   0  -0.676   6.7137  -0.4643  -1.6615
 AA9  C27   C  C     0   0.553   7.0286   0.2501   0.6870
 AA9  O28   O  O     0  -0.501   6.7451   1.4160   0.9297
 AA9  N29   N  NH1   0  -0.646   8.1286  -0.3515   1.1623
 AA9  C30   C  CH1   0  -0.044   9.1627   0.3495   1.9018
 AA9  C31   C  CH2   0  -0.452   9.9787  -0.6385   2.7289
 AA9  C32   C  CH2   0  -0.437  11.0580   0.0854   3.5292
 AA9  C33   C  CH2   0  -0.431  11.9613   0.9221   2.6276
 AA9  C34   C  CH2   0  -0.440  11.1444   1.8946   1.7835
 AA9  C35   C  CH2   0  -0.429  10.0733   1.1630   0.9811
 AA9  N36   N  N     0  -0.810  -4.8467   1.0999   1.9954
 AA9  C37   C  CR6   0   0.307  -6.1539   0.5436   2.1286
 AA9  C38   C  CR16  0  -0.279  -7.2801   1.2362   1.7004
 AA9  C39   C  CR16  0  -0.253  -8.5355   0.6572   1.8257
 AA9  C40   C  CR16  0  -0.246  -8.6654  -0.6131   2.3705
 AA9  C41   C  CR16  0  -0.258  -7.5374  -1.3054   2.7932
 AA9  C42   C  CR16  0  -0.253  -6.2823  -0.7266   2.6770
 AA9  S43   S  S     0   1.321  -4.3120   2.2081   3.1076
 AA9  C44   C  CH3   0  -0.791  -4.7769   3.8005   2.4707
 AA9  O45   O  OS    0  -0.653  -5.0612   1.9628   4.3276
 AA9  O46   O  OS    0  -0.649  -2.8607   2.1492   3.1236
 AA9  H11C  H  HCH3  0   0.245  -3.6090   2.5314  -5.9606
 AA9  H12C  H  HCH3  0   0.235  -5.1457   1.9575  -5.3116
 AA9  H13C  H  HCH3  0   0.233  -4.4821   3.5089  -4.7847
 AA9  H21C  H  HCH2  0   0.224  -3.2174   0.7712  -4.2684
 AA9  H22C  H  HCH2  0   0.223  -2.5237   2.3031  -3.7591
 AA9  H3    H  HNH1  0   0.385  -4.9867   2.4406  -2.6687
 AA9  H5    H  HCR6  0   0.264  -5.4111   2.0561  -0.3997
 AA9  H9    H  HCR6  0   0.274  -2.0816   0.2410  -2.4130
 AA9  H7    H  HCR6  0   0.256  -2.6438  -0.3684   1.7906
 AA9  H12   H  HNH1  0   0.396  -0.0699   0.4281  -1.4276
 AA9  H13   H  HCH1  0   0.269   1.2525  -2.0769  -0.6000
 AA9  H141  H  HCH2  0   0.243   1.7382  -0.6483  -3.2554
 AA9  H142  H  HCH2  0   0.269   2.2942  -2.2349  -2.7609
 AA9  H21   H  HCH1  0   0.247   2.2503  -0.1769   0.4361
 AA9  H16   H  HCR6  0   0.253  -0.2604  -0.4230  -4.4549
 AA9  H20   H  HCR6  0   0.247   0.3997  -3.9896  -2.1882
 AA9  H17   H  HCR6  0   0.250  -2.3338  -1.3859  -5.3708
 AA9  H18   H  HCR6  0   0.253  -3.0563  -3.6557  -4.6896
 AA9  H19   H  HCR6  0   0.253  -1.6722  -4.9514  -3.0953
 AA9  H22   H  HOH1  0   0.448   2.7144   0.9927  -2.0792
 AA9  H231  H  HCH2  0   0.235   3.7700  -1.9620  -0.4362
 AA9  H232  H  HCH2  0   0.206   4.0316  -1.0079  -1.8879
 AA9  H24   H  HNH1  0   0.340   4.7112   0.7998  -0.2999
 AA9  H25   H  HCH1  0   0.252   6.2377  -1.6507   0.0676
 AA9  H261  H  HCH3  0   0.229   6.6422   0.5705  -2.0021
 AA9  H262  H  HCH3  0   0.237   7.7606  -0.7655  -1.7141
 AA9  H263  H  HCH3  0   0.244   6.1626  -1.0895  -2.3632
 AA9  H29   H  HNH1  0   0.395   8.3180  -1.3007   0.8793
 AA9  H30   H  HCH1  0   0.233   8.6623   1.0386   2.5895
 AA9  H311  H  HCH2  0   0.241   9.3189  -1.1979   3.3968
 AA9  H312  H  HCH2  0   0.219  10.4507  -1.3683   2.0602
 AA9  H351  H  HCH2  0   0.212  10.5472   0.4847   0.2628
 AA9  H352  H  HCH2  0   0.236   9.4775   1.8733   0.4040
 AA9  H321  H  HCH2  0   0.215  10.5813   0.7363   4.2699
 AA9  H322  H  HCH2  0   0.234  11.6491  -0.6409   4.0912
 AA9  H331  H  HCH2  0   0.230  12.6959   1.4630   3.2288
 AA9  H332  H  HCH2  0   0.211  12.5267   0.2573   1.9660
 AA9  H341  H  HCH2  0   0.213  10.6660   2.6311   2.4385
 AA9  H342  H  HCH2  0   0.232  11.7959   2.4569   1.1109
 AA9  H38   H  HCR6  0   0.264  -7.1858   2.2242   1.2669
 AA9  H42   H  HCR6  0   0.266  -5.3982  -1.2552   3.0097
 AA9  H39   H  HCR6  0   0.266  -9.4116   1.2001   1.4971
 AA9  H40   H  HCR6  0   0.265  -9.6446  -1.0630   2.4673
 AA9  H41   H  HCR6  0   0.265  -7.6361  -2.2944   3.2209
 AA9  H441  H  HCH3  0   0.289  -5.8605   3.8699   2.4168
 AA9  H442  H  HCH3  0   0.310  -4.3950   4.5569   3.1549
 AA9  H443  H  HCH3  0   0.291  -4.3366   3.9408   1.4858

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
 AA9  C1   C2    single    1.516  0.020  1.516
 AA9  C2   N3    single    1.446  0.020  1.446
 AA9  N3   C4    single    1.365  0.020  1.365
 AA9  C4   C5    aromatic  1.403  0.020  1.403
 AA9  C4   C9    aromatic  1.401  0.020  1.401
 AA9  C5   C6    aromatic  1.384  0.020  1.384
 AA9  C6   C7    aromatic  1.389  0.020  1.389
 AA9  C6   N36   single    1.426  0.020  1.426
 AA9  C7   C8    aromatic  1.388  0.020  1.388
 AA9  C8   C9    aromatic  1.390  0.020  1.390
 AA9  C8   C10   single    1.497  0.020  1.497
 AA9  C10  O11   double    1.222  0.020  1.222
 AA9  C10  N12   single    1.343  0.020  1.343
 AA9  N12  C13   single    1.445  0.020  1.445
 AA9  C13  C14   single    1.538  0.020  1.538
 AA9  C13  C21   single    1.536  0.020  1.536
 AA9  C14  C15   single    1.502  0.020  1.502
 AA9  C15  C16   aromatic  1.392  0.020  1.392
 AA9  C15  C20   aromatic  1.393  0.020  1.393
 AA9  C16  C17   aromatic  1.389  0.020  1.389
 AA9  C17  C18   aromatic  1.388  0.020  1.388
 AA9  C18  C19   aromatic  1.390  0.020  1.390
 AA9  C19  C20   aromatic  1.388  0.020  1.388
 AA9  C21  O22   single    1.416  0.020  1.416
 AA9  C21  C23   single    1.523  0.020  1.523
 AA9  C23  N24   single    1.448  0.020  1.448
 AA9  N24  C25   single    1.448  0.020  1.448
 AA9  C25  C26   single    1.536  0.020  1.536
 AA9  C25  C27   single    1.526  0.020  1.526
 AA9  C27  O28   double    1.224  0.020  1.224
 AA9  C27  N29   single    1.341  0.020  1.341
 AA9  N29  C30   single    1.452  0.020  1.452
 AA9  C30  C31   single    1.525  0.020  1.525
 AA9  C30  C35   single    1.529  0.020  1.529
 AA9  C31  C32   single    1.526  0.020  1.526
 AA9  C32  C33   single    1.526  0.020  1.526
 AA9  C33  C34   single    1.525  0.020  1.525
 AA9  C34  C35   single    1.525  0.020  1.525
 AA9  N36  C37   single    1.427  0.020  1.427
 AA9  N36  S43   single    1.659  0.020  1.659
 AA9  C37  C38   aromatic  1.390  0.020  1.390
 AA9  C37  C42   aromatic  1.389  0.020  1.389
 AA9  C38  C39   aromatic  1.388  0.020  1.388
 AA9  C39  C40   aromatic  1.388  0.020  1.388
 AA9  C40  C41   aromatic  1.389  0.020  1.389
 AA9  C41  C42   aromatic  1.387  0.020  1.387
 AA9  S43  C44   single    1.777  0.020  1.777
 AA9  S43  O45   double    1.452  0.020  1.452
 AA9  S43  O46   double    1.453  0.020  1.453
 AA9  C1   H11C  single    0.970  0.020  1.090
 AA9  C1   H12C  single    0.970  0.020  1.090
 AA9  C1   H13C  single    0.970  0.020  1.090
 AA9  C2   H21C  single    0.970  0.020  1.090
 AA9  C2   H22C  single    0.970  0.020  1.090
 AA9  N3   H3    single    0.890  0.020  1.040
 AA9  C5   H5    single    0.930  0.020  1.080
 AA9  C9   H9    single    0.930  0.020  1.080
 AA9  C7   H7    single    0.930  0.020  1.080
 AA9  N12  H12   single    0.860  0.020  1.020
 AA9  C13  H13   single    0.970  0.020  1.090
 AA9  C14  H141  single    0.970  0.020  1.090
 AA9  C14  H142  single    0.970  0.020  1.090
 AA9  C21  H21   single    0.970  0.020  1.090
 AA9  C16  H16   single    0.930  0.020  1.080
 AA9  C20  H20   single    0.930  0.020  1.080
 AA9  C17  H17   single    0.930  0.020  1.080
 AA9  C18  H18   single    0.930  0.020  1.080
 AA9  C19  H19   single    0.930  0.020  1.080
 AA9  O22  H22   single    0.850  0.020  0.980
 AA9  C23  H231  single    0.970  0.020  1.090
 AA9  C23  H232  single    0.970  0.020  1.090
 AA9  N24  H24   single    0.890  0.020  1.040
 AA9  C25  H25   single    0.970  0.020  1.090
 AA9  C26  H261  single    0.970  0.020  1.090
 AA9  C26  H262  single    0.970  0.020  1.090
 AA9  C26  H263  single    0.970  0.020  1.090
 AA9  N29  H29   single    0.860  0.020  1.020
 AA9  C30  H30   single    0.970  0.020  1.090
 AA9  C31  H311  single    0.970  0.020  1.090
 AA9  C31  H312  single    0.970  0.020  1.090
 AA9  C35  H351  single    0.970  0.020  1.090
 AA9  C35  H352  single    0.970  0.020  1.090
 AA9  C32  H321  single    0.970  0.020  1.090
 AA9  C32  H322  single    0.970  0.020  1.090
 AA9  C33  H331  single    0.970  0.020  1.090
 AA9  C33  H332  single    0.970  0.020  1.090
 AA9  C34  H341  single    0.970  0.020  1.090
 AA9  C34  H342  single    0.970  0.020  1.090
 AA9  C38  H38   single    0.930  0.020  1.080
 AA9  C42  H42   single    0.930  0.020  1.080
 AA9  C39  H39   single    0.930  0.020  1.080
 AA9  C40  H40   single    0.930  0.020  1.080
 AA9  C41  H41   single    0.930  0.020  1.080
 AA9  C44  H441  single    0.970  0.020  1.090
 AA9  C44  H442  single    0.970  0.020  1.090
 AA9  C44  H443  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
 AA9  H13C  C1   H12C  108.28  3.000
 AA9  H13C  C1   H11C  107.76  3.000
 AA9  H12C  C1   H11C  108.12  3.000
 AA9  H13C  C1   C2    111.20  3.000
 AA9  H12C  C1   C2    111.23  3.000
 AA9  H11C  C1   C2    110.14  3.000
 AA9  H22C  C2   H21C  106.58  3.000
 AA9  H22C  C2   N3    111.28  3.000
 AA9  H21C  C2   N3    109.39  3.000
 AA9  H22C  C2   C1    109.79  3.000
 AA9  H21C  C2   C1    109.24  3.000
 AA9  N3    C2   C1    110.47  3.000
 AA9  H3    N3   C4    115.58  3.000
 AA9  H3    N3   C2    115.46  3.000
 AA9  C4    N3   C2    122.43  3.000
 AA9  C9    C4   C5    117.86  3.000
 AA9  C9    C4   N3    122.07  3.000
 AA9  C5    C4   N3    120.07  3.000
 AA9  H5    C5   C6    119.82  3.000
 AA9  H5    C5   C4    119.46  3.000
 AA9  C6    C5   C4    120.72  3.000
 AA9  N36   C6   C7    119.38  3.000
 AA9  N36   C6   C5    119.37  3.000
 AA9  C7    C6   C5    121.24  3.000
 AA9  H7    C7   C8    121.15  3.000
 AA9  H7    C7   C6    120.47  3.000
 AA9  C8    C7   C6    118.37  3.000
 AA9  C10   C8   C9    120.31  3.000
 AA9  C10   C8   C7    118.61  3.000
 AA9  C9    C8   C7    121.07  3.000
 AA9  H9    C9   C8    119.23  3.000
 AA9  H9    C9   C4    120.05  3.000
 AA9  C8    C9   C4    120.67  3.000
 AA9  N12   C10  O11   124.17  3.000
 AA9  N12   C10  C8    114.49  3.000
 AA9  O11   C10  C8    121.33  3.000
 AA9  H12   N12  C13   116.98  3.000
 AA9  H12   N12  C10   118.26  3.000
 AA9  C13   N12  C10   124.76  3.000
 AA9  H13   C13  C21   107.54  3.000
 AA9  H13   C13  C14   108.84  3.000
 AA9  C21   C13  C14   113.54  3.000
 AA9  H13   C13  N12   107.18  3.000
 AA9  C21   C13  N12   109.10  3.000
 AA9  C14   C13  N12   110.41  3.000
 AA9  H142  C14  H141  106.58  3.000
 AA9  H142  C14  C15   109.99  3.000
 AA9  H141  C14  C15   109.08  3.000
 AA9  H142  C14  C13   108.60  3.000
 AA9  H141  C14  C13   110.28  3.000
 AA9  C15   C14  C13   112.16  3.000
 AA9  C20   C15  C16   118.48  3.000
 AA9  C20   C15  C14   120.75  3.000
 AA9  C16   C15  C14   120.75  3.000
 AA9  H16   C16  C17   119.61  3.000
 AA9  H16   C16  C15   119.44  3.000
 AA9  C17   C16  C15   120.95  3.000
 AA9  H17   C17  C18   120.16  3.000
 AA9  H17   C17  C16   119.77  3.000
 AA9  C18   C17  C16   120.07  3.000
 AA9  H18   C18  C19   120.25  3.000
 AA9  H18   C18  C17   120.28  3.000
 AA9  C19   C18  C17   119.47  3.000
 AA9  H19   C19  C20   119.71  3.000
 AA9  H19   C19  C18   120.06  3.000
 AA9  C20   C19  C18   120.23  3.000
 AA9  H20   C20  C19   119.50  3.000
 AA9  H20   C20  C15   119.70  3.000
 AA9  C19   C20  C15   120.80  3.000
 AA9  H21   C21  C23   107.96  3.000
 AA9  H21   C21  O22   105.28  3.000
 AA9  C23   C21  O22   111.43  3.000
 AA9  H21   C21  C13   107.03  3.000
 AA9  C23   C21  C13   113.12  3.000
 AA9  O22   C21  C13   111.54  3.000
 AA9  H22   O22  C21   109.13  3.000
 AA9  H232  C23  H231  106.26  3.000
 AA9  H232  C23  N24   113.55  3.000
 AA9  H231  C23  N24   109.27  3.000
 AA9  H232  C23  C21   109.14  3.000
 AA9  H231  C23  C21   109.02  3.000
 AA9  N24   C23  C21   109.48  3.000
 AA9  H24   N24  C25   108.80  3.000
 AA9  H24   N24  C23   109.42  3.000
 AA9  C25   N24  C23   115.63  3.000
 AA9  H25   C25  C27   109.13  3.000
 AA9  H25   C25  C26   108.43  3.000
 AA9  C27   C25  C26   107.87  3.000
 AA9  H25   C25  N24   108.13  3.000
 AA9  C27   C25  N24   107.88  3.000
 AA9  C26   C25  N24   115.29  3.000
 AA9  H263  C26  H262  107.22  3.000
 AA9  H263  C26  H261  108.05  3.000
 AA9  H262  C26  H261  108.03  3.000
 AA9  H263  C26  C25   111.41  3.000
 AA9  H262  C26  C25   111.47  3.000
 AA9  H261  C26  C25   110.51  3.000
 AA9  N29   C27  O28   123.17  3.000
 AA9  N29   C27  C25   115.51  3.000
 AA9  O28   C27  C25   121.28  3.000
 AA9  H29   N29  C30   117.62  3.000
 AA9  H29   N29  C27   118.49  3.000
 AA9  C30   N29  C27   123.25  3.000
 AA9  H30   C30  C35   108.39  3.000
 AA9  H30   C30  C31   108.16  3.000
 AA9  C35   C30  C31   110.64  3.000
 AA9  H30   C30  N29   107.36  3.000
 AA9  C35   C30  N29   111.98  3.000
 AA9  C31   C30  N29   110.15  3.000
 AA9  H312  C31  H311  106.97  3.000
 AA9  H312  C31  C32   109.33  3.000
 AA9  H311  C31  C32   110.44  3.000
 AA9  H312  C31  C30   109.31  3.000
 AA9  H311  C31  C30   109.88  3.000
 AA9  C32   C31  C30   110.82  3.000
 AA9  H322  C32  H321  106.42  3.000
 AA9  H322  C32  C33   110.38  3.000
 AA9  H321  C32  C33   109.35  3.000
 AA9  H322  C32  C31   109.71  3.000
 AA9  H321  C32  C31   109.19  3.000
 AA9  C33   C32  C31   111.64  3.000
 AA9  H332  C33  H331  106.61  3.000
 AA9  H332  C33  C34   109.22  3.000
 AA9  H331  C33  C34   110.43  3.000
 AA9  H332  C33  C32   109.25  3.000
 AA9  H331  C33  C32   110.14  3.000
 AA9  C34   C33  C32   111.08  3.000
 AA9  H342  C34  H341  106.41  3.000
 AA9  H342  C34  C35   109.99  3.000
 AA9  H341  C34  C35   109.28  3.000
 AA9  H342  C34  C33   110.47  3.000
 AA9  H341  C34  C33   109.37  3.000
 AA9  C35   C34  C33   111.19  3.000
 AA9  H352  C35  H351  106.99  3.000
 AA9  H352  C35  C34   110.43  3.000
 AA9  H351  C35  C34   109.76  3.000
 AA9  H352  C35  C30   109.84  3.000
 AA9  H351  C35  C30   108.84  3.000
 AA9  C34   C35  C30   110.89  3.000
 AA9  S43   N36  C37   119.55  3.000
 AA9  S43   N36  C6    119.66  3.000
 AA9  C37   N36  C6    120.00  3.000
 AA9  C42   C37  C38   120.15  3.000
 AA9  C42   C37  N36   118.55  3.000
 AA9  C38   C37  N36   121.29  3.000
 AA9  H38   C38  C39   119.69  3.000
 AA9  H38   C38  C37   120.49  3.000
 AA9  C39   C38  C37   119.81  3.000
 AA9  H39   C39  C40   120.18  3.000
 AA9  H39   C39  C38   119.71  3.000
 AA9  C40   C39  C38   120.12  3.000
 AA9  H40   C40  C41   120.02  3.000
 AA9  H40   C40  C39   120.02  3.000
 AA9  C41   C40  C39   119.96  3.000
 AA9  H41   C41  C42   119.81  3.000
 AA9  H41   C41  C40   120.11  3.000
 AA9  C42   C41  C40   120.08  3.000
 AA9  H42   C42  C41   120.63  3.000
 AA9  H42   C42  C37   119.49  3.000
 AA9  C41   C42  C37   119.88  3.000
 AA9  O46   S43  O45   119.95  3.000
 AA9  O46   S43  C44   107.56  3.000
 AA9  O45   S43  C44   108.51  3.000
 AA9  O46   S43  N36   107.60  3.000
 AA9  O45   S43  N36   106.51  3.000
 AA9  C44   S43  N36   105.90  3.000
 AA9  H443  C44  H442  109.71  3.000
 AA9  H443  C44  H441  110.50  3.000
 AA9  H442  C44  H441  109.66  3.000
 AA9  H443  C44  S43   109.52  3.000
 AA9  H442  C44  S43   107.78  3.000
 AA9  H441  C44  S43   109.62  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
 AA9  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 AA9  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 AA9  CONST_03  C8    C9   C4   C5      0.00   0.0  0
 AA9  CONST_04  C8    C7   C6   C5      0.00   0.0  0
 AA9  CONST_05  C9    C4   C5   C6      0.00   0.0  0
 AA9  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 AA9  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 AA9  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 AA9  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 AA9  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 AA9  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 AA9  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 AA9  CONST_13  C40   C39  C38  C37     0.00   0.0  0
 AA9  CONST_14  C40   C41  C42  C37     0.00   0.0  0
 AA9  CONST_15  C41   C42  C37  C38     0.00   0.0  0
 AA9  CONST_16  C41   C40  C39  C38     0.00   0.0  0
 AA9  CONST_17  C42   C37  C38  C39     0.00   0.0  0
 AA9  CONST_18  C42   C41  C40  C39     0.00   0.0  0
 AA9  CONST_19  C6    C5   C4   N3    180.00   0.0  0
 AA9  CONST_20  C8    C9   C4   N3    180.00   0.0  0
 AA9  CONST_21  N36   C6   C5   C4    180.00   0.0  0
 AA9  CONST_22  C10   C8   C9   C4    180.00   0.0  0
 AA9  CONST_23  C10   C8   C7   C6    180.00   0.0  0
 AA9  CONST_24  N36   C6   C7   C8    180.00   0.0  0
 AA9  CONST_25  C17   C16  C15  C14   180.00   0.0  0
 AA9  CONST_26  C19   C20  C15  C14   180.00   0.0  0
 AA9  CONST_27  C39   C38  C37  N36   180.00   0.0  0
 AA9  CONST_28  C41   C42  C37  N36   180.00   0.0  0
 AA9  CONST_29  H9    C9   C4   C5    180.00   0.0  0
 AA9  CONST_30  H7    C7   C6   C5    180.00   0.0  0
 AA9  CONST_31  H5    C5   C6   C7    180.00   0.0  0
 AA9  CONST_32  H17   C17  C16  C15   180.00   0.0  0
 AA9  CONST_33  H19   C19  C20  C15   180.00   0.0  0
 AA9  CONST_34  H20   C20  C15  C16   180.00   0.0  0
 AA9  CONST_35  H18   C18  C17  C16   180.00   0.0  0
 AA9  CONST_36  H16   C16  C17  C18   180.00   0.0  0
 AA9  CONST_37  H39   C39  C38  C37   180.00   0.0  0
 AA9  CONST_38  H41   C41  C42  C37   180.00   0.0  0
 AA9  CONST_39  H42   C42  C37  C38   180.00   0.0  0
 AA9  CONST_40  H40   C40  C39  C38   180.00   0.0  0
 AA9  CONST_41  H38   C38  C39  C40   180.00   0.0  0
 AA9  CONST_42  C5    C4   N3   C2    180.00   0.0  0
 AA9  CONST_43  C9    C4   N3   C2      0.00   0.0  0
 AA9  CONST_45  C13   N12  C10  C8    180.00   0.0  0
 AA9  CONST_46  C30   N29  C27  C25   180.00   0.0  0
 AA9  CONST_47  C30   N29  C27  O28     0.00   0.0  0
 AA9  CONST_48  H12   N12  C10  C8      0.00   0.0  0
 AA9  CONST_49  C13   N12  C10  O11     0.00   0.0  0
 AA9  CONST_50  H29   N29  C27  C25     0.00   0.0  0
 AA9  Var_01    C33   C32  C31  C30   -55.67  30.0  1
 AA9  Var_02    C33   C34  C35  C30    56.36  30.0  1
 AA9  Var_03    C34   C33  C32  C31    54.86  30.0  1
 AA9  Var_04    C35   C34  C33  C32   -55.09  30.0  1
 AA9  Var_05    C37   N36  C6   C5     67.56  30.0  2
 AA9  Var_06    C38   C37  N36  C6    -89.19  30.0  2
 AA9  Var_07    O11   C10  C8   C7     38.77  30.0  2
 AA9  Var_08    C16   C15  C14  C13   107.62  30.0  2
 AA9  Var_09    C4    N3   C2   C1   -175.99  30.0  3
 AA9  Var_10    C44   S43  N36  C6     79.29  30.0  3
 AA9  Var_11    C25   N24  C23  C21  -174.54  30.0  3
 AA9  Var_12    H11C  C1   C2   N3    179.94  30.0  3
 AA9  Var_13    H441  C44  S43  N36    63.52  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
 AA9  chir_01  C13  N12  C14  C21  negativ
 AA9  chir_02  C21  O22  C13  C23  negativ
 AA9  chir_03  C25  N24  C26  C27  negativ
 AA9  chir_04  C30  N29  C31  C35  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
 AA9  plan-1  N3   0.020
 AA9  plan-1  C4   0.020
 AA9  plan-1  C5   0.020
 AA9  plan-1  C6   0.020
 AA9  plan-1  C7   0.020
 AA9  plan-1  C8   0.020
 AA9  plan-1  C9   0.020
 AA9  plan-1  C10  0.020
 AA9  plan-1  N36  0.020
 AA9  plan-1  H5   0.020
 AA9  plan-1  H9   0.020
 AA9  plan-1  H7   0.020
 AA9  plan-2  C14  0.020
 AA9  plan-2  C15  0.020
 AA9  plan-2  C16  0.020
 AA9  plan-2  C17  0.020
 AA9  plan-2  C18  0.020
 AA9  plan-2  C19  0.020
 AA9  plan-2  C20  0.020
 AA9  plan-2  H16  0.020
 AA9  plan-2  H20  0.020
 AA9  plan-2  H17  0.020
 AA9  plan-2  H18  0.020
 AA9  plan-2  H19  0.020
 AA9  plan-3  N36  0.020
 AA9  plan-3  C37  0.020
 AA9  plan-3  C38  0.020
 AA9  plan-3  C39  0.020
 AA9  plan-3  C40  0.020
 AA9  plan-3  C41  0.020
 AA9  plan-3  C42  0.020
 AA9  plan-3  H38  0.020
 AA9  plan-3  H42  0.020
 AA9  plan-3  H39  0.020
 AA9  plan-3  H40  0.020
 AA9  plan-3  H41  0.020
 AA9  plan-4  C25  0.020
 AA9  plan-4  C27  0.020
 AA9  plan-4  O28  0.020
 AA9  plan-4  N29  0.020
 AA9  plan-4  C30  0.020
 AA9  plan-4  H29  0.020
 AA9  plan-5  C2   0.020
 AA9  plan-5  N3   0.020
 AA9  plan-5  C4   0.020
 AA9  plan-5  H3   0.020
 AA9  plan-6  C8   0.020
 AA9  plan-6  C10  0.020
 AA9  plan-6  O11  0.020
 AA9  plan-6  N12  0.020
 AA9  plan-6  C13  0.020
 AA9  plan-6  H12  0.020

