# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 11:00:59 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}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)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]4(=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
 CM8  CM8  N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide  ligand  80  43  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CM8
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
 CM8  C02   C  CH3   0  -0.672  28.2126  -3.5345  34.8309
 CM8  C01   C  CH2   0  -0.319  29.6852  -3.7759  34.5192
 CM8  C06   C  CH2   0  -0.467  32.9314   0.1993  40.3237
 CM8  C07   C  CH2   0  -0.601  31.5574   0.7385  39.9404
 CM8  S08   S  S     0   1.357  31.6995   1.8314  38.5375
 CM8  O10   O  OS    0  -0.640  30.3823   2.1513  38.0141
 CM8  O09   O  OS    0  -0.663  32.5999   2.9163  38.9053
 CM8  N11   N  N     0  -0.703  32.4921   0.8808  37.4291
 CM8  C12   C  CH2   0  -0.341  33.7525   0.2950  37.9160
 CM8  C13   C  CR6   0   0.354  31.7447   0.2572  36.3948
 CM8  C14   C  CR16  0  -0.342  31.3098   1.0428  35.3336
 CM8  C15   C  CR6   0  -0.030  30.5687   0.4452  34.3254
 CM8  C16   C  CR16  0  -0.385  30.3018  -0.9172  34.3315
 CM8  C17   C  CR6   0   0.425  30.7819  -1.7248  35.3719
 CM8  C18   C  CR16  0  -0.387  31.4840  -1.1039  36.4186
 CM8  O20   O  O     0  -0.481  30.8519   2.0629  32.6163
 CM8  N21   N  NH1   0  -0.628  28.7875   1.1697  32.9073
 CM8  C22   C  CH1   0  -0.113  28.1217   1.8743  31.8357
 CM8  C23   C  CH2   0  -0.527  27.2782   0.8904  31.0144
 CM8  C24   C  CR6   0   0.158  28.0677  -0.3177  30.5967
 CM8  C29   C  CR16  0  -0.333  27.8783  -1.5460  31.2248
 CM8  C28   C  CR16  0  -0.242  28.6324  -2.6562  30.8653
 CM8  C27   C  CR16  0  -0.271  29.5972  -2.5500  29.8730
 CM8  C26   C  CR16  0  -0.241  29.7943  -1.3297  29.2383
 CM8  C25   C  CR16  0  -0.300  29.0340  -0.2254  29.5969
 CM8  C30   C  CH1   0   0.053  27.2722   3.0446  32.3667
 CM8  O31   O  OH1   0  -0.662  26.7614   3.8017  31.2908
 CM8  C32   C  CH2   0  -0.295  28.0435   3.9042  33.3620
 CM8  N33   N  NH1   0  -0.581  27.2436   5.0168  33.8365
 CM8  C34   C  CH2   0  -0.389  27.6516   5.5170  35.1362
 CM8  C35   C  CR6   0   0.128  29.1249   5.8327  35.2839
 CM8  C36   C  CR16  0  -0.300  29.9344   5.0758  36.1255
 CM8  C37   C  CR16  0  -0.228  31.2910   5.3406  36.2388
 CM8  C38   C  CR16  0  -0.306  31.8646   6.3687  35.5057
 CM8  C39   C  CR6   0  -0.172  31.0651   7.1263  34.6581
 CM8  C31   C  CH2   0  -0.454  33.6015  -0.5492  39.1761
 CM8  C40   C  CR16  0  -0.328  29.7054   6.8576  34.5471
 CM8  C41   C  CT    0   1.048  31.6352   8.2458  33.8466
 CM8  F44   F  F     0  -0.316  31.0392   9.4154  34.1258
 CM8  F43   F  F     0  -0.316  31.4653   8.0429  32.5306
 CM8  N03   N  NH1   0  -0.692  30.6093  -3.0775  35.3826
 CM8  F42   F  F     0  -0.303  32.9450   8.4192  34.0461
 CM8  H011  H  HCH2  0   0.260  29.9091  -4.8385  34.6118
 CM8  H012  H  HCH2  0   0.228  29.8972  -3.5188  33.4783
 CM8  H021  H  HCH3  0   0.233  27.9803  -3.8261  35.8554
 CM8  H022  H  HCH3  0   0.226  27.9334  -2.4868  34.7082
 CM8  H023  H  HCH3  0   0.232  27.5833  -4.1239  34.1628
 CM8  H03   H  HNH1  0   0.385  30.8347  -3.5413  36.2472
 CM8  H061  H  HCH2  0   0.253  33.5624   1.0214  40.6675
 CM8  H062  H  HCH2  0   0.276  32.8006  -0.4690  41.1755
 CM8  H071  H  HCH2  0   0.294  30.8734  -0.0590  39.6433
 CM8  H072  H  HCH2  0   0.318  31.0957   1.3105  40.7468
 CM8  H311  H  HCH2  0   0.264  34.5960  -0.8733  39.4874
 CM8  H312  H  HCH2  0   0.244  33.0359  -1.4573  38.9547
 CM8  H121  H  HCH2  0   0.283  34.1594  -0.2997  37.0996
 CM8  H122  H  HCH2  0   0.274  34.4605   1.1079  38.0897
 CM8  H14   H  HCR6  0   0.254  31.5377   2.0992  35.3021
 CM8  H18   H  HCR6  0   0.271  31.8285  -1.7099  37.2476
 CM8  H16   H  HCR6  0   0.273  29.7606  -1.3560  33.5026
 CM8  H21   H  HNH1  0   0.401  28.2247   0.5789  33.4998
 CM8  H22   H  HCH1  0   0.258  28.9101   2.2874  31.2005
 CM8  H231  H  HCH2  0   0.250  26.4130   0.5784  31.6076
 CM8  H232  H  HCH2  0   0.264  26.8884   1.4143  30.1405
 CM8  H30   H  HCH1  0   0.221  26.3934   2.6406  32.8824
 CM8  H25   H  HCR6  0   0.246  29.1924   0.7208  29.0914
 CM8  H29   H  HCR6  0   0.250  27.1262  -1.6391  32.0007
 CM8  H26   H  HCR6  0   0.254  30.5395  -1.2401  28.4583
 CM8  H27   H  HCR6  0   0.254  30.1876  -3.4123  29.5912
 CM8  H28   H  HCR6  0   0.252  28.4623  -3.6056  31.3577
 CM8  H31   H  HOH1  0   0.444  27.5035   4.1884  30.8124
 CM8  H321  H  HCH2  0   0.232  28.2919   3.2837  34.2254
 CM8  H322  H  HCH2  0   0.212  29.0034   4.2127  32.9221
 CM8  H33   H  HNH1  0   0.347  27.2419   5.7654  33.1572
 CM8  H341  H  HCH2  0   0.255  27.0608   6.4102  35.3522
 CM8  H342  H  HCH2  0   0.241  27.3806   4.7746  35.8920
 CM8  H36   H  HCR6  0   0.261  29.5019   4.2655  36.6996
 CM8  H40   H  HCR6  0   0.266  29.0819   7.4481  33.8841
 CM8  H37   H  HCR6  0   0.255  31.9047   4.7454  36.9025
 CM8  H38   H  HCR6  0   0.268  32.9226   6.5679  35.6043
 CM8  C19   C  C     0   0.507  30.0935   1.3006  33.1970

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
 CM8  C01  C02   single    1.524  0.020  1.524
 CM8  C01  N03   single    1.445  0.020  1.445
 CM8  C06  C07   single    1.525  0.020  1.525
 CM8  C06  C31   single    1.525  0.020  1.525
 CM8  C07  S08   single    1.784  0.020  1.784
 CM8  S08  O09   double    1.457  0.020  1.457
 CM8  S08  O10   double    1.453  0.020  1.453
 CM8  S08  N11   single    1.662  0.020  1.662
 CM8  N11  C12   single    1.473  0.020  1.473
 CM8  N11  C13   single    1.420  0.020  1.420
 CM8  C12  C31   single    1.524  0.020  1.524
 CM8  C13  C14   aromatic  1.390  0.020  1.390
 CM8  C13  C18   aromatic  1.386  0.020  1.386
 CM8  C14  C15   aromatic  1.387  0.020  1.387
 CM8  C15  C16   aromatic  1.388  0.020  1.388
 CM8  C15  C19   single    1.494  0.020  1.494
 CM8  C16  C17   aromatic  1.402  0.020  1.402
 CM8  C17  C18   aromatic  1.405  0.020  1.405
 CM8  C17  N03   single    1.364  0.020  1.364
 CM8  C19  O20   double    1.222  0.020  1.222
 CM8  C19  N21   single    1.344  0.020  1.344
 CM8  N21  C22   single    1.445  0.020  1.445
 CM8  C22  C23   single    1.534  0.020  1.534
 CM8  C22  C30   single    1.540  0.020  1.540
 CM8  C23  C24   single    1.502  0.020  1.502
 CM8  C24  C25   aromatic  1.393  0.020  1.393
 CM8  C24  C29   aromatic  1.393  0.020  1.393
 CM8  C25  C26   aromatic  1.388  0.020  1.388
 CM8  C26  C27   aromatic  1.390  0.020  1.390
 CM8  C27  C28   aromatic  1.388  0.020  1.388
 CM8  C28  C29   aromatic  1.389  0.020  1.389
 CM8  C30  O31   single    1.411  0.020  1.411
 CM8  C30  C32   single    1.525  0.020  1.525
 CM8  C32  N33   single    1.450  0.020  1.450
 CM8  N33  C34   single    1.451  0.020  1.451
 CM8  C34  C35   single    1.514  0.020  1.514
 CM8  C35  C36   aromatic  1.392  0.020  1.392
 CM8  C35  C40   aromatic  1.389  0.020  1.389
 CM8  C36  C37   aromatic  1.387  0.020  1.387
 CM8  C37  C38   aromatic  1.387  0.020  1.387
 CM8  C38  C39   aromatic  1.390  0.020  1.390
 CM8  C39  C40   aromatic  1.390  0.020  1.390
 CM8  C39  C41   single    1.496  0.020  1.496
 CM8  C41  F42   single    1.336  0.020  1.336
 CM8  C41  F43   single    1.342  0.020  1.342
 CM8  C41  F44   single    1.342  0.020  1.342
 CM8  C01  H011  single    0.970  0.020  1.090
 CM8  C01  H012  single    0.970  0.020  1.090
 CM8  C02  H021  single    0.970  0.020  1.090
 CM8  C02  H022  single    0.970  0.020  1.090
 CM8  C02  H023  single    0.970  0.020  1.090
 CM8  N03  H03   single    0.890  0.020  1.040
 CM8  C06  H061  single    0.970  0.020  1.090
 CM8  C06  H062  single    0.970  0.020  1.090
 CM8  C07  H071  single    0.970  0.020  1.090
 CM8  C07  H072  single    0.970  0.020  1.090
 CM8  C31  H311  single    0.970  0.020  1.090
 CM8  C31  H312  single    0.970  0.020  1.090
 CM8  C12  H121  single    0.970  0.020  1.090
 CM8  C12  H122  single    0.970  0.020  1.090
 CM8  C14  H14   single    0.930  0.020  1.080
 CM8  C18  H18   single    0.930  0.020  1.080
 CM8  C16  H16   single    0.930  0.020  1.080
 CM8  N21  H21   single    0.860  0.020  1.020
 CM8  C22  H22   single    0.970  0.020  1.090
 CM8  C23  H231  single    0.970  0.020  1.090
 CM8  C23  H232  single    0.970  0.020  1.090
 CM8  C30  H30   single    0.970  0.020  1.090
 CM8  C25  H25   single    0.930  0.020  1.080
 CM8  C29  H29   single    0.930  0.020  1.080
 CM8  C26  H26   single    0.930  0.020  1.080
 CM8  C27  H27   single    0.930  0.020  1.080
 CM8  C28  H28   single    0.930  0.020  1.080
 CM8  O31  H31   single    0.850  0.020  0.980
 CM8  C32  H321  single    0.970  0.020  1.090
 CM8  C32  H322  single    0.970  0.020  1.090
 CM8  N33  H33   single    0.890  0.020  1.040
 CM8  C34  H341  single    0.970  0.020  1.090
 CM8  C34  H342  single    0.970  0.020  1.090
 CM8  C36  H36   single    0.930  0.020  1.080
 CM8  C40  H40   single    0.930  0.020  1.080
 CM8  C37  H37   single    0.930  0.020  1.080
 CM8  C38  H38   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
 CM8  H023  C02  H022  107.59  3.000
 CM8  H023  C02  H021  107.95  3.000
 CM8  H022  C02  H021  107.94  3.000
 CM8  H023  C02  C01   110.27  3.000
 CM8  H022  C02  C01   112.10  3.000
 CM8  H021  C02  C01   110.83  3.000
 CM8  H012  C01  H011  105.69  3.000
 CM8  H012  C01  N03   109.36  3.000
 CM8  H011  C01  N03   106.81  3.000
 CM8  H012  C01  C02   110.17  3.000
 CM8  H011  C01  C02   109.60  3.000
 CM8  N03   C01  C02   114.78  3.000
 CM8  H062  C06  H061  106.55  3.000
 CM8  H062  C06  C31   109.85  3.000
 CM8  H061  C06  C31   110.65  3.000
 CM8  H062  C06  C07   107.75  3.000
 CM8  H061  C06  C07   109.49  3.000
 CM8  C31   C06  C07   112.34  3.000
 CM8  H072  C07  H071  108.60  3.000
 CM8  H072  C07  S08   107.08  3.000
 CM8  H071  C07  S08   106.46  3.000
 CM8  H072  C07  C06   112.38  3.000
 CM8  H071  C07  C06   112.00  3.000
 CM8  S08   C07  C06   110.03  3.000
 CM8  N11   S08  O09   107.44  3.000
 CM8  N11   S08  O10   108.55  3.000
 CM8  O09   S08  O10   119.16  3.000
 CM8  N11   S08  C07   102.24  3.000
 CM8  O10   S08  C07   110.24  3.000
 CM8  O09   S08  C07   107.87  3.000
 CM8  C13   N11  C12   121.10  3.000
 CM8  C13   N11  S08   119.08  3.000
 CM8  C12   N11  S08   114.54  3.000
 CM8  H122  C12  H121  106.47  3.000
 CM8  H122  C12  C31   110.19  3.000
 CM8  H121  C12  C31   110.76  3.000
 CM8  H122  C12  N11   108.14  3.000
 CM8  H121  C12  N11   106.81  3.000
 CM8  C31   C12  N11   114.13  3.000
 CM8  C18   C13  C14   120.61  3.000
 CM8  C18   C13  N11   121.17  3.000
 CM8  C14   C13  N11   118.19  3.000
 CM8  H14   C14  C15   120.83  3.000
 CM8  H14   C14  C13   120.56  3.000
 CM8  C15   C14  C13   118.60  3.000
 CM8  C19   C15  C16   120.28  3.000
 CM8  C19   C15  C14   118.20  3.000
 CM8  C16   C15  C14   121.50  3.000
 CM8  H16   C16  C17   120.39  3.000
 CM8  H16   C16  C15   119.36  3.000
 CM8  C17   C16  C15   120.18  3.000
 CM8  N03   C17  C18   119.72  3.000
 CM8  N03   C17  C16   122.27  3.000
 CM8  C18   C17  C16   118.00  3.000
 CM8  H18   C18  C17   118.81  3.000
 CM8  H18   C18  C13   120.18  3.000
 CM8  C17   C18  C13   121.01  3.000
 CM8  H21   N21  C22   117.66  3.000
 CM8  H21   N21  C19   118.21  3.000
 CM8  C22   N21  C19   124.06  3.000
 CM8  H22   C22  C30   108.11  3.000
 CM8  H22   C22  C23   109.12  3.000
 CM8  C30   C22  C23   111.63  3.000
 CM8  H22   C22  N21   106.42  3.000
 CM8  C30   C22  N21   111.65  3.000
 CM8  C23   C22  N21   109.73  3.000
 CM8  H232  C23  H231  106.77  3.000
 CM8  H232  C23  C24   110.56  3.000
 CM8  H231  C23  C24   109.69  3.000
 CM8  H232  C23  C22   108.50  3.000
 CM8  H231  C23  C22   109.10  3.000
 CM8  C24   C23  C22   112.06  3.000
 CM8  C25   C24  C29   118.45  3.000
 CM8  C29   C24  C23   120.82  3.000
 CM8  C25   C24  C23   120.71  3.000
 CM8  H29   C29  C28   119.53  3.000
 CM8  H29   C29  C24   119.52  3.000
 CM8  C28   C29  C24   120.95  3.000
 CM8  H28   C28  C27   120.09  3.000
 CM8  H28   C28  C29   119.84  3.000
 CM8  C27   C28  C29   120.07  3.000
 CM8  H27   C27  C26   120.22  3.000
 CM8  H27   C27  C28   120.28  3.000
 CM8  C26   C27  C28   119.49  3.000
 CM8  H26   C26  C25   119.84  3.000
 CM8  H26   C26  C27   119.96  3.000
 CM8  C25   C26  C27   120.20  3.000
 CM8  H25   C25  C26   119.59  3.000
 CM8  H25   C25  C24   119.57  3.000
 CM8  C26   C25  C24   120.84  3.000
 CM8  H30   C30  C32   107.83  3.000
 CM8  H30   C30  O31   105.44  3.000
 CM8  C32   C30  O31   112.23  3.000
 CM8  H30   C30  C22   108.92  3.000
 CM8  C32   C30  C22   111.98  3.000
 CM8  O31   C30  C22   110.15  3.000
 CM8  H31   O31  C30   108.36  3.000
 CM8  H322  C32  H321  106.09  3.000
 CM8  H322  C32  N33   113.39  3.000
 CM8  H321  C32  N33   107.62  3.000
 CM8  H322  C32  C30   109.78  3.000
 CM8  H321  C32  C30   108.12  3.000
 CM8  N33   C32  C30   111.54  3.000
 CM8  H33   N33  C34   110.31  3.000
 CM8  H33   N33  C32   110.44  3.000
 CM8  C34   N33  C32   113.73  3.000
 CM8  H342  C34  H341  106.52  3.000
 CM8  H342  C34  C35   108.38  3.000
 CM8  H341  C34  C35   109.66  3.000
 CM8  H342  C34  N33   108.38  3.000
 CM8  H341  C34  N33   107.87  3.000
 CM8  C35   C34  N33   115.65  3.000
 CM8  C40   C35  C36   118.62  3.000
 CM8  C40   C35  C34   120.58  3.000
 CM8  C36   C35  C34   120.77  3.000
 CM8  H36   C36  C37   119.35  3.000
 CM8  H36   C36  C35   119.68  3.000
 CM8  C37   C36  C35   120.97  3.000
 CM8  H37   C37  C38   119.83  3.000
 CM8  H37   C37  C36   119.98  3.000
 CM8  C38   C37  C36   120.19  3.000
 CM8  H38   C38  C39   121.21  3.000
 CM8  H38   C38  C37   119.55  3.000
 CM8  C39   C38  C37   119.25  3.000
 CM8  C41   C39  C40   118.30  3.000
 CM8  C41   C39  C38   121.31  3.000
 CM8  C40   C39  C38   120.39  3.000
 CM8  H312  C31  H311  106.42  3.000
 CM8  H312  C31  C12   110.12  3.000
 CM8  H311  C31  C12   108.06  3.000
 CM8  H312  C31  C06   109.45  3.000
 CM8  H311  C31  C06   109.36  3.000
 CM8  C12   C31  C06   113.19  3.000
 CM8  H40   C40  C39   120.37  3.000
 CM8  H40   C40  C35   119.05  3.000
 CM8  C39   C40  C35   120.58  3.000
 CM8  F42   C41  F43   106.86  3.000
 CM8  F43   C41  F44   106.22  3.000
 CM8  F42   C41  F44   106.93  3.000
 CM8  F44   C41  C39   111.73  3.000
 CM8  F43   C41  C39   111.75  3.000
 CM8  F42   C41  C39   112.95  3.000
 CM8  H03   N03  C17   115.81  3.000
 CM8  H03   N03  C01   115.71  3.000
 CM8  C17   N03  C01   123.77  3.000
 CM8  N21   C19  O20   124.14  3.000
 CM8  N21   C19  C15   114.59  3.000
 CM8  O20   C19  C15   121.25  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
 CM8  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 CM8  CONST_02  C16   C17  C18  C13     0.00   0.0  0
 CM8  CONST_03  C17   C18  C13  C14     0.00   0.0  0
 CM8  CONST_04  C17   C16  C15  C14     0.00   0.0  0
 CM8  CONST_05  C18   C13  C14  C15     0.00   0.0  0
 CM8  CONST_06  C18   C17  C16  C15     0.00   0.0  0
 CM8  CONST_07  C27   C26  C25  C24     0.00   0.0  0
 CM8  CONST_08  C27   C28  C29  C24     0.00   0.0  0
 CM8  CONST_09  C26   C25  C24  C29     0.00   0.0  0
 CM8  CONST_10  C26   C27  C28  C29     0.00   0.0  0
 CM8  CONST_11  C25   C26  C27  C28     0.00   0.0  0
 CM8  CONST_12  C25   C24  C29  C28     0.00   0.0  0
 CM8  CONST_13  C38   C37  C36  C35     0.00   0.0  0
 CM8  CONST_14  C38   C39  C40  C35     0.00   0.0  0
 CM8  CONST_15  C39   C40  C35  C36     0.00   0.0  0
 CM8  CONST_16  C39   C38  C37  C36     0.00   0.0  0
 CM8  CONST_17  C40   C35  C36  C37     0.00   0.0  0
 CM8  CONST_18  C40   C39  C38  C37     0.00   0.0  0
 CM8  CONST_19  C15   C14  C13  N11   180.00   0.0  0
 CM8  CONST_20  C17   C18  C13  N11   180.00   0.0  0
 CM8  CONST_21  C19   C15  C14  C13   180.00   0.0  0
 CM8  CONST_22  N03   C17  C18  C13   180.00   0.0  0
 CM8  CONST_23  N03   C17  C16  C15   180.00   0.0  0
 CM8  CONST_24  C19   C15  C16  C17   180.00   0.0  0
 CM8  CONST_25  C26   C25  C24  C23   180.00   0.0  0
 CM8  CONST_26  C28   C29  C24  C23   180.00   0.0  0
 CM8  CONST_27  C37   C36  C35  C34   180.00   0.0  0
 CM8  CONST_28  C39   C40  C35  C34   180.00   0.0  0
 CM8  CONST_29  C41   C39  C40  C35   180.00   0.0  0
 CM8  CONST_30  C41   C39  C38  C37   180.00   0.0  0
 CM8  CONST_31  H14   C14  C13  N11     0.00   0.0  0
 CM8  CONST_32  H18   C18  C13  N11     0.00   0.0  0
 CM8  CONST_33  H16   C16  C15  C14   180.00   0.0  0
 CM8  CONST_34  H26   C26  C25  C24   180.00   0.0  0
 CM8  CONST_35  H28   C28  C29  C24   180.00   0.0  0
 CM8  CONST_36  H25   C25  C24  C29   180.00   0.0  0
 CM8  CONST_37  H27   C27  C28  C29   180.00   0.0  0
 CM8  CONST_38  H29   C29  C28  C27   180.00   0.0  0
 CM8  CONST_39  H37   C37  C36  C35   180.00   0.0  0
 CM8  CONST_40  H40   C40  C35  C36   180.00   0.0  0
 CM8  CONST_41  H38   C38  C37  C36   180.00   0.0  0
 CM8  CONST_42  H36   C36  C37  C38   180.00   0.0  0
 CM8  CONST_43  C16   C17  N03  C01     0.00   0.0  0
 CM8  CONST_44  C18   C17  N03  C01   180.00   0.0  0
 CM8  CONST_45  H03   N03  C17  C16   180.00   0.0  0
 CM8  CONST_46  C22   N21  C19  C15   180.00   0.0  0
 CM8  CONST_47  H21   N21  C19  C15     0.00   0.0  0
 CM8  CONST_48  C22   N21  C19  O20     0.00   0.0  0
 CM8  Var_01    N11   S08  C07  C06    54.20  30.0  1
 CM8  Var_02    N11   C12  C31  C06   -54.81  30.0  1
 CM8  Var_03    C12   C31  C06  C07    56.92  30.0  1
 CM8  Var_04    C12   N11  S08  C07   -53.92  30.0  1
 CM8  Var_05    C31   C06  C07  S08   -58.33  30.0  1
 CM8  Var_06    C31   C12  N11  S08    57.04  30.0  1
 CM8  Var_07    C14   C13  N11  S08    75.50  30.0  2
 CM8  Var_08    O20   C19  C15  C14    48.40  30.0  2
 CM8  Var_09    C25   C24  C23  C22   -73.12  30.0  2
 CM8  Var_10    C36   C35  C34  N33  -112.49  30.0  2
 CM8  Var_11    F42   C41  C39  C38    -0.61  30.0  2
 CM8  Var_12    C17   N03  C01  C02   -69.35  30.0  3
 CM8  Var_13    C35   C34  N33  C32    51.03  30.0  3
 CM8  Var_14    C34   N33  C32  C30   155.28  30.0  3
 CM8  Var_15    H021  C02  C01  N03   -58.37  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
 CM8  chir_01  C22  N21  C23  C30  negativ
 CM8  chir_02  C30  O31  C22  C32  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
 CM8  plan-1  N11  0.020
 CM8  plan-1  C13  0.020
 CM8  plan-1  C14  0.020
 CM8  plan-1  C15  0.020
 CM8  plan-1  C16  0.020
 CM8  plan-1  C17  0.020
 CM8  plan-1  C18  0.020
 CM8  plan-1  N03  0.020
 CM8  plan-1  H14  0.020
 CM8  plan-1  H18  0.020
 CM8  plan-1  H16  0.020
 CM8  plan-1  C19  0.020
 CM8  plan-2  C23  0.020
 CM8  plan-2  C24  0.020
 CM8  plan-2  C29  0.020
 CM8  plan-2  C28  0.020
 CM8  plan-2  C27  0.020
 CM8  plan-2  C26  0.020
 CM8  plan-2  C25  0.020
 CM8  plan-2  H25  0.020
 CM8  plan-2  H29  0.020
 CM8  plan-2  H26  0.020
 CM8  plan-2  H27  0.020
 CM8  plan-2  H28  0.020
 CM8  plan-3  C34  0.020
 CM8  plan-3  C35  0.020
 CM8  plan-3  C36  0.020
 CM8  plan-3  C37  0.020
 CM8  plan-3  C38  0.020
 CM8  plan-3  C39  0.020
 CM8  plan-3  C40  0.020
 CM8  plan-3  C41  0.020
 CM8  plan-3  H36  0.020
 CM8  plan-3  H40  0.020
 CM8  plan-3  H37  0.020
 CM8  plan-3  H38  0.020
 CM8  plan-4  C01  0.020
 CM8  plan-4  C17  0.020
 CM8  plan-4  N03  0.020
 CM8  plan-4  H03  0.020
 CM8  plan-5  C15  0.020
 CM8  plan-5  O20  0.020
 CM8  plan-5  N21  0.020
 CM8  plan-5  C22  0.020
 CM8  plan-5  H21  0.020
 CM8  plan-5  C19  0.020
 CM8  plan-6  S08  0.020
 CM8  plan-6  N11  0.020
 CM8  plan-6  C12  0.020
 CM8  plan-6  C13  0.020

