# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 16:36:10 2021
#   Inital geometry file: a 201 line input string
#   Ligand name: (2S)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5
#
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
 M7S  M7S  '(2S)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid'  ligand  85  42  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M7S
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
 M7S  C1    C  C     0   0.557  18.5962  66.9326  17.9687
 M7S  O1    O  O     0  -0.447  19.5062  66.2427  18.3605
 M7S  C2    C  CH1   0  -0.353  18.4303  67.3630  16.5301
 M7S  O2    O  OH1   0  -0.582  17.6389  67.3903  18.7630
 M7S  C3    C  CH2   0  -0.499  19.6104  68.2600  16.1295
 M7S  O3    O  O2    0  -0.465  17.3912  67.4677  10.2301
 M7S  C4    C  CR6   0   0.124  19.7460  69.4660  17.0179
 M7S  C5    C  CH2   0  -0.515  18.3308  66.1128  15.6385
 M7S  C6    C  CR6   0   0.121  18.1081  66.4487  14.1910
 M7S  C7    C  CR16  0  -0.350  16.8676  66.9067  13.7457
 M7S  C8    C  CR6   0   0.018  16.6329  67.2428  12.4233
 M7S  C9    C  CR6   0   0.358  17.6822  67.1250  11.4966
 M7S  C10   C  CR16  0  -0.367  18.9254  66.6691  11.9197
 M7S  C11   C  CR16  0  -0.310  19.1251  66.3359  13.2554
 M7S  C12   C  CH2   0  -0.167  18.4230  67.4939   9.2586
 M7S  C13   C  CH2   0  -0.456  17.8600  68.0796   7.9808
 M7S  C14   C  CH3   0  -0.673  18.9158  68.1184   6.8846
 M7S  C15   C  CH2   0  -0.353  15.2781  67.7318  11.9848
 M7S  C17   C  CR16  0  -0.250  14.6303  71.4994   8.8878
 M7S  C19   C  CR16  0  -0.342  15.0327  72.7443   8.4247
 M7S  C22   C  CR16  0  -0.272  16.6380  71.3332  10.1759
 M7S  C23   C  CR6   0  -0.181  16.7315  74.6577   8.3259
 M7S  C24   C  C     0  -0.403  18.0743  74.4876   7.5873
 M7S  C25   C  C     0  -0.401  16.9415  75.5978   9.5313
 M7S  C26   C  CH2   0  -0.425  15.7445  75.3371   7.3650
 M7S  C27   C  C     0  -0.247  18.6152  75.8439   7.1333
 M7S  C28   C  C     0  -0.248  17.4870  76.9515   9.0725
 M7S  C29   C  CR16  0  -0.245  16.2836  76.6938   6.9038
 M7S  C30   C  C     0  -0.418  18.8234  76.7397   8.3569
 M7S  C31   C  C     0  -0.416  17.6164  76.4998   6.1802
 M7S  C32   C  C     0  -0.416  16.4890  77.6036   8.1154
 M7S  C51   C  CR16  0  -0.305  20.7102  69.5170  18.0209
 M7S  C52   C  CR16  0  -0.240  20.8067  70.6203  18.8604
 M7S  C53   C  CR16  0  -0.272  19.9366  71.6907  18.7083
 M7S  C54   C  CR16  0  -0.240  18.9711  71.6517  17.7092
 M7S  C55   C  CR16  0  -0.306  18.8791  70.5484  16.8734
 M7S  C87   C  CR6   0  -0.060  15.4192  70.7849   9.7808
 M7S  C97   C  C     0   0.539  14.9715  69.4336  10.2289
 M7S  C98   C  CR6   0   0.225  16.2462  73.3063   8.8162
 M7S  C99   C  CR16  0  -0.305  17.0398  72.5675   9.6974
 M7S  N99   N  NH1   0  -0.632  15.3446  69.0828  11.4723
 M7S  O99   O  O     0  -0.491  14.2974  68.7181   9.5001
 M7S  H2    H  HCH1  0   0.271  17.5051  67.9376  16.4385
 M7S  HO2   H  HOH1  0   0.478  17.7936  67.0917  19.6725
 M7S  H3    H  HCH2  0   0.251  20.5315  67.6726  16.1431
 M7S  H3A   H  HCH2  0   0.268  19.4549  68.5786  15.0968
 M7S  H5    H  HCH2  0   0.256  19.2439  65.5232  15.7436
 M7S  H5A   H  HCH2  0   0.265  17.5106  65.4879  16.0018
 M7S  H7    H  HCR6  0   0.247  16.0513  67.0030  14.4547
 M7S  H10   H  HCR6  0   0.277  19.7489  66.5601  11.2271
 M7S  H11   H  HCR6  0   0.252  20.1019  65.9823  13.5641
 M7S  H12   H  HCH2  0   0.217  19.2632  68.1038   9.6116
 M7S  H12A  H  HCH2  0   0.218  18.8047  66.4809   9.0814
 M7S  H13   H  HCH2  0   0.230  17.0014  67.4882   7.6536
 M7S  H13A  H  HCH2  0   0.233  17.4922  69.0891   8.1806
 M7S  H14   H  HCH3  0   0.238  18.5179  68.5684   5.9757
 M7S  H14A  H  HCH3  0   0.223  19.7838  68.7060   7.1889
 M7S  H14B  H  HCH3  0   0.224  19.2663  67.1169   6.6305
 M7S  H15   H  HCH2  0   0.265  14.8653  67.0966  11.2015
 M7S  H15A  H  HCH2  0   0.260  14.5876  67.6828  12.8299
 M7S  H17   H  HCR6  0   0.254  13.6861  71.0879   8.5549
 M7S  H19   H  HCR6  0   0.253  14.3800  73.2711   7.7426
 M7S  H22   H  HCR6  0   0.253  17.3034  70.7905  10.8363
 M7S  H24   H  H     0   0.229  18.8069  74.0015   8.2385
 M7S  H24A  H  H     0   0.229  17.9366  73.8227   6.7279
 M7S  H25   H  H     0   0.228  15.9894  75.7297  10.0565
 M7S  H25A  H  H     0   0.229  17.6358  75.1451  10.2458
 M7S  H26   H  HCH2  0   0.228  15.5624  74.6991   6.4934
 M7S  H26A  H  HCH2  0   0.228  14.7772  75.4788   7.8593
 M7S  H27   H  H     0   0.225  19.5705  75.6928   6.6216
 M7S  H28   H  H     0   0.225  17.6326  77.5925   9.9470
 M7S  H29   H  HCR6  0   0.224  15.5586  77.1493   6.2225
 M7S  H30   H  H     0   0.221  19.5433  76.2771   9.0404
 M7S  H30A  H  H     0   0.224  19.2494  77.7021   8.0542
 M7S  H31   H  H     0   0.222  18.0016  77.4647   5.8354
 M7S  H31A  H  H     0   0.222  17.4780  75.8787   5.2893
 M7S  H32   H  H     0   0.221  15.5348  77.7771   8.6236
 M7S  H32A  H  H     0   0.222  16.8558  78.5837   7.7934
 M7S  H51   H  HCR6  0   0.247  21.3974  68.6889  18.1466
 M7S  H52   H  HCR6  0   0.254  21.5650  70.6429  19.6324
 M7S  H53   H  HCR6  0   0.254  20.0121  72.5520  19.3594
 M7S  H54   H  HCR6  0   0.253  18.2918  72.4844  17.5778
 M7S  H55   H  HCR6  0   0.246  18.1261  70.5296  16.0937
 M7S  H99   H  HCR6  0   0.251  17.9996  72.9560  10.0147
 M7S  HN99  H  HNH1  0   0.399  15.8257  69.7583  12.0434

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
 M7S  C1   O1    double    1.207  0.020  1.207
 M7S  C1   C2    single    1.511  0.020  1.511
 M7S  C1   O2    single    1.325  0.020  1.325
 M7S  C2   C3    single    1.536  0.020  1.536
 M7S  C2   C5    single    1.539  0.020  1.539
 M7S  C3   C4    single    1.504  0.020  1.504
 M7S  O3   C9    single    1.344  0.020  1.344
 M7S  O3   C12   single    1.417  0.020  1.417
 M7S  C4   C51   aromatic  1.392  0.020  1.392
 M7S  C4   C55   aromatic  1.394  0.020  1.394
 M7S  C5   C6    single    1.503  0.020  1.503
 M7S  C6   C7    aromatic  1.395  0.020  1.395
 M7S  C6   C11   aromatic  1.386  0.020  1.386
 M7S  C7   C8    aromatic  1.384  0.020  1.384
 M7S  C8   C9    aromatic  1.405  0.020  1.405
 M7S  C8   C15   single    1.506  0.020  1.506
 M7S  C9   C10   aromatic  1.390  0.020  1.390
 M7S  C10  C11   aromatic  1.391  0.020  1.391
 M7S  C12  C13   single    1.514  0.020  1.514
 M7S  C13  C14   single    1.523  0.020  1.523
 M7S  C15  N99   single    1.446  0.020  1.446
 M7S  C17  C19   aromatic  1.388  0.020  1.388
 M7S  C17  C87   aromatic  1.389  0.020  1.389
 M7S  C19  C98   aromatic  1.393  0.020  1.393
 M7S  C22  C87   aromatic  1.394  0.020  1.394
 M7S  C22  C99   aromatic  1.383  0.020  1.383
 M7S  C23  C24   single    1.542  0.020  1.542
 M7S  C23  C25   single    1.543  0.020  1.543
 M7S  C23  C26   single    1.536  0.020  1.536
 M7S  C23  C98   single    1.517  0.020  1.517
 M7S  C24  C27   single    1.529  0.020  1.529
 M7S  C25  C28   single    1.530  0.020  1.530
 M7S  C26  C29   single    1.531  0.020  1.531
 M7S  C27  C30   single    1.531  0.020  1.531
 M7S  C27  C31   single    1.528  0.020  1.528
 M7S  C28  C30   single    1.531  0.020  1.531
 M7S  C28  C32   single    1.529  0.020  1.529
 M7S  C29  C31   single    1.529  0.020  1.529
 M7S  C29  C32   single    1.529  0.020  1.529
 M7S  C51  C52   aromatic  1.390  0.020  1.390
 M7S  C52  C53   aromatic  1.388  0.020  1.388
 M7S  C53  C54   aromatic  1.390  0.020  1.390
 M7S  C54  C55   aromatic  1.387  0.020  1.387
 M7S  C87  C97   single    1.492  0.020  1.492
 M7S  C97  N99   single    1.345  0.020  1.345
 M7S  C97  O99   double    1.224  0.020  1.224
 M7S  C98  C99   aromatic  1.397  0.020  1.397
 M7S  C2   H2    single    0.970  0.020  1.090
 M7S  O2   HO2   single    0.850  0.020  0.980
 M7S  C3   H3    single    0.970  0.020  1.090
 M7S  C3   H3A   single    0.970  0.020  1.090
 M7S  C5   H5    single    0.970  0.020  1.090
 M7S  C5   H5A   single    0.970  0.020  1.090
 M7S  C7   H7    single    0.930  0.020  1.080
 M7S  C10  H10   single    0.930  0.020  1.080
 M7S  C11  H11   single    0.930  0.020  1.080
 M7S  C12  H12   single    0.970  0.020  1.090
 M7S  C12  H12A  single    0.970  0.020  1.090
 M7S  C13  H13   single    0.970  0.020  1.090
 M7S  C13  H13A  single    0.970  0.020  1.090
 M7S  C14  H14   single    0.970  0.020  1.090
 M7S  C14  H14A  single    0.970  0.020  1.090
 M7S  C14  H14B  single    0.970  0.020  1.090
 M7S  C15  H15   single    0.970  0.020  1.090
 M7S  C15  H15A  single    0.970  0.020  1.090
 M7S  C17  H17   single    0.930  0.020  1.080
 M7S  C19  H19   single    0.930  0.020  1.080
 M7S  C22  H22   single    0.930  0.020  1.080
 M7S  C24  H24   single    0.970  0.020  1.090
 M7S  C24  H24A  single    0.970  0.020  1.090
 M7S  C25  H25   single    0.970  0.020  1.090
 M7S  C25  H25A  single    0.970  0.020  1.090
 M7S  C26  H26   single    0.970  0.020  1.090
 M7S  C26  H26A  single    0.970  0.020  1.090
 M7S  C27  H27   single    0.970  0.020  1.090
 M7S  C28  H28   single    0.970  0.020  1.090
 M7S  C29  H29   single    0.970  0.020  1.090
 M7S  C30  H30   single    0.970  0.020  1.090
 M7S  C30  H30A  single    0.970  0.020  1.090
 M7S  C31  H31   single    0.970  0.020  1.090
 M7S  C31  H31A  single    0.970  0.020  1.090
 M7S  C32  H32   single    0.970  0.020  1.090
 M7S  C32  H32A  single    0.970  0.020  1.090
 M7S  C51  H51   single    0.930  0.020  1.080
 M7S  C52  H52   single    0.930  0.020  1.080
 M7S  C53  H53   single    0.930  0.020  1.080
 M7S  C54  H54   single    0.930  0.020  1.080
 M7S  C55  H55   single    0.930  0.020  1.080
 M7S  C99  H99   single    0.930  0.020  1.080
 M7S  N99  HN99  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
 M7S  O2    C1   C2    113.14  3.000
 M7S  O2    C1   O1    123.18  3.000
 M7S  C2    C1   O1    123.68  3.000
 M7S  H2    C2   C5    108.89  3.000
 M7S  H2    C2   C3    108.75  3.000
 M7S  C5    C2   C3    111.91  3.000
 M7S  H2    C2   C1    108.82  3.000
 M7S  C5    C2   C1    109.11  3.000
 M7S  C3    C2   C1    109.30  3.000
 M7S  HO2   O2   C1    109.91  3.000
 M7S  H3A   C3   H3    106.78  3.000
 M7S  H3A   C3   C4    109.73  3.000
 M7S  H3    C3   C4    110.35  3.000
 M7S  H3A   C3   C2    107.93  3.000
 M7S  H3    C3   C2    109.30  3.000
 M7S  C4    C3   C2    112.56  3.000
 M7S  C12   O3   C9    119.54  3.000
 M7S  C55   C4   C51   118.47  3.000
 M7S  C55   C4   C3    120.35  3.000
 M7S  C51   C4   C3    121.16  3.000
 M7S  H5A   C5   H5    106.66  3.000
 M7S  H5A   C5   C6    109.68  3.000
 M7S  H5    C5   C6    109.71  3.000
 M7S  H5A   C5   C2    108.69  3.000
 M7S  H5    C5   C2    109.20  3.000
 M7S  C6    C5   C2    112.72  3.000
 M7S  C11   C6   C7    117.61  3.000
 M7S  C11   C6   C5    121.55  3.000
 M7S  C7    C6   C5    120.84  3.000
 M7S  H7    C7   C8    118.35  3.000
 M7S  H7    C7   C6    119.29  3.000
 M7S  C8    C7   C6    122.36  3.000
 M7S  C15   C8   C9    120.48  3.000
 M7S  C15   C8   C7    120.64  3.000
 M7S  C9    C8   C7    118.89  3.000
 M7S  C10   C9   C8    119.65  3.000
 M7S  C10   C9   O3    124.34  3.000
 M7S  C8    C9   O3    116.01  3.000
 M7S  H10   C10  C11   118.78  3.000
 M7S  H10   C10  C9    121.27  3.000
 M7S  C11   C10  C9    119.94  3.000
 M7S  H11   C11  C10   118.76  3.000
 M7S  H11   C11  C6    119.70  3.000
 M7S  C10   C11  C6    121.55  3.000
 M7S  H12A  C12  H12   107.39  3.000
 M7S  H12A  C12  C13   110.51  3.000
 M7S  H12   C12  C13   109.96  3.000
 M7S  H12A  C12  O3    110.30  3.000
 M7S  H12   C12  O3    110.33  3.000
 M7S  C13   C12  O3    108.36  3.000
 M7S  H13A  C13  H13   106.88  3.000
 M7S  H13A  C13  C14   109.96  3.000
 M7S  H13   C13  C14   110.07  3.000
 M7S  H13A  C13  C12   109.16  3.000
 M7S  H13   C13  C12   109.60  3.000
 M7S  C14   C13  C12   111.08  3.000
 M7S  H14B  C14  H14A  107.67  3.000
 M7S  H14B  C14  H14   107.59  3.000
 M7S  H14A  C14  H14   107.50  3.000
 M7S  H14B  C14  C13   111.53  3.000
 M7S  H14A  C14  C13   111.37  3.000
 M7S  H14   C14  C13   110.97  3.000
 M7S  H15A  C15  H15   106.89  3.000
 M7S  H15A  C15  N99   110.18  3.000
 M7S  H15   C15  N99   107.89  3.000
 M7S  H15A  C15  C8    109.20  3.000
 M7S  H15   C15  C8    111.16  3.000
 M7S  N99   C15  C8    111.42  3.000
 M7S  H17   C17  C87   119.83  3.000
 M7S  H17   C17  C19   119.43  3.000
 M7S  C87   C17  C19   120.74  3.000
 M7S  H19   C19  C98   120.43  3.000
 M7S  H19   C19  C17   118.21  3.000
 M7S  C98   C19  C17   121.36  3.000
 M7S  H22   C22  C99   118.65  3.000
 M7S  H22   C22  C87   120.85  3.000
 M7S  C99   C22  C87   120.46  3.000
 M7S  C98   C23  C26   112.99  3.000
 M7S  C98   C23  C25   109.50  3.000
 M7S  C26   C23  C25   107.86  3.000
 M7S  C98   C23  C24   109.57  3.000
 M7S  C26   C23  C24   107.98  3.000
 M7S  C25   C23  C24   108.84  3.000
 M7S  H24A  C24  H24   106.35  3.000
 M7S  H24A  C24  C27   110.49  3.000
 M7S  H24   C24  C27   109.51  3.000
 M7S  H24A  C24  C23   109.47  3.000
 M7S  H24   C24  C23   110.30  3.000
 M7S  C27   C24  C23   110.63  3.000
 M7S  H25A  C25  H25   106.75  3.000
 M7S  H25A  C25  C28   109.61  3.000
 M7S  H25   C25  C28   110.31  3.000
 M7S  H25A  C25  C23   110.15  3.000
 M7S  H25   C25  C23   109.25  3.000
 M7S  C28   C25  C23   110.69  3.000
 M7S  H26A  C26  H26   106.71  3.000
 M7S  H26A  C26  C29   109.40  3.000
 M7S  H26   C26  C29   109.56  3.000
 M7S  H26A  C26  C23   110.02  3.000
 M7S  H26   C26  C23   110.31  3.000
 M7S  C29   C26  C23   110.74  3.000
 M7S  H27   C27  C31   109.77  3.000
 M7S  H27   C27  C30   109.63  3.000
 M7S  C31   C27  C30   109.65  3.000
 M7S  H27   C27  C24   108.97  3.000
 M7S  C31   C27  C24   109.55  3.000
 M7S  C30   C27  C24   109.26  3.000
 M7S  H28   C28  C32   109.72  3.000
 M7S  H28   C28  C30   109.79  3.000
 M7S  C32   C28  C30   109.65  3.000
 M7S  H28   C28  C25   109.04  3.000
 M7S  C32   C28  C25   109.42  3.000
 M7S  C30   C28  C25   109.21  3.000
 M7S  H29   C29  C32   109.55  3.000
 M7S  H29   C29  C31   109.62  3.000
 M7S  C32   C29  C31   109.48  3.000
 M7S  H29   C29  C26   108.86  3.000
 M7S  C32   C29  C26   109.62  3.000
 M7S  C31   C29  C26   109.70  3.000
 M7S  H30A  C30  H30   106.74  3.000
 M7S  H30A  C30  C28   110.32  3.000
 M7S  H30   C30  C28   109.91  3.000
 M7S  H30A  C30  C27   110.26  3.000
 M7S  H30   C30  C27   109.94  3.000
 M7S  C28   C30  C27   109.63  3.000
 M7S  H31A  C31  H31   106.75  3.000
 M7S  H31A  C31  C29   110.30  3.000
 M7S  H31   C31  C29   110.12  3.000
 M7S  H31A  C31  C27   110.28  3.000
 M7S  H31   C31  C27   110.16  3.000
 M7S  C29   C31  C27   109.21  3.000
 M7S  H32A  C32  H32   106.66  3.000
 M7S  H32A  C32  C29   110.15  3.000
 M7S  H32   C32  C29   110.18  3.000
 M7S  H32A  C32  C28   110.32  3.000
 M7S  H32   C32  C28   110.24  3.000
 M7S  C29   C32  C28   109.26  3.000
 M7S  H51   C51  C52   119.52  3.000
 M7S  H51   C51  C4    119.66  3.000
 M7S  C52   C51  C4    120.82  3.000
 M7S  H52   C52  C53   120.09  3.000
 M7S  H52   C52  C51   119.74  3.000
 M7S  C53   C52  C51   120.17  3.000
 M7S  H53   C53  C54   120.21  3.000
 M7S  H53   C53  C52   120.27  3.000
 M7S  C54   C53  C52   119.52  3.000
 M7S  H54   C54  C55   119.80  3.000
 M7S  H54   C54  C53   120.10  3.000
 M7S  C55   C54  C53   120.10  3.000
 M7S  H55   C55  C54   119.55  3.000
 M7S  H55   C55  C4    119.53  3.000
 M7S  C54   C55  C4    120.92  3.000
 M7S  C97   C87  C22   122.24  3.000
 M7S  C97   C87  C17   119.22  3.000
 M7S  C22   C87  C17   118.46  3.000
 M7S  O99   C97  N99   123.44  3.000
 M7S  O99   C97  C87   121.06  3.000
 M7S  N99   C97  C87   115.50  3.000
 M7S  C99   C98  C23   119.54  3.000
 M7S  C99   C98  C19   117.30  3.000
 M7S  C23   C98  C19   123.16  3.000
 M7S  H99   C99  C98   119.90  3.000
 M7S  H99   C99  C22   118.43  3.000
 M7S  C98   C99  C22   121.67  3.000
 M7S  HN99  N99  C97   118.81  3.000
 M7S  HN99  N99  C15   116.59  3.000
 M7S  C97   N99  C15   123.95  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
 M7S  CONST_01  C53   C52  C51  C4      0.00   0.0  0
 M7S  CONST_02  C53   C54  C55  C4      0.00   0.0  0
 M7S  CONST_03  C9    C8   C7   C6      0.00   0.0  0
 M7S  CONST_04  C9    C10  C11  C6      0.00   0.0  0
 M7S  CONST_05  C10   C11  C6   C7      0.00   0.0  0
 M7S  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 M7S  CONST_07  C11   C6   C7   C8      0.00   0.0  0
 M7S  CONST_08  C11   C10  C9   C8      0.00   0.0  0
 M7S  CONST_09  C99   C98  C19  C17     0.00   0.0  0
 M7S  CONST_10  C99   C22  C87  C17     0.00   0.0  0
 M7S  CONST_11  C22   C87  C17  C19     0.00   0.0  0
 M7S  CONST_12  C22   C99  C98  C19     0.00   0.0  0
 M7S  CONST_13  C54   C55  C4   C51     0.00   0.0  0
 M7S  CONST_14  C54   C53  C52  C51     0.00   0.0  0
 M7S  CONST_15  C55   C4   C51  C52     0.00   0.0  0
 M7S  CONST_16  C55   C54  C53  C52     0.00   0.0  0
 M7S  CONST_17  C98   C19  C17  C87     0.00   0.0  0
 M7S  CONST_18  C98   C99  C22  C87     0.00   0.0  0
 M7S  CONST_19  C23   C98  C19  C17   180.00   0.0  0
 M7S  CONST_20  C23   C98  C99  C22   180.00   0.0  0
 M7S  CONST_21  C52   C51  C4   C3    180.00   0.0  0
 M7S  CONST_22  C54   C55  C4   C3    180.00   0.0  0
 M7S  CONST_23  C7    C8   C9   O3    180.00   0.0  0
 M7S  CONST_24  C11   C10  C9   O3    180.00   0.0  0
 M7S  CONST_25  C8    C7   C6   C5    180.00   0.0  0
 M7S  CONST_26  C10   C11  C6   C5    180.00   0.0  0
 M7S  CONST_27  C15   C8   C7   C6    180.00   0.0  0
 M7S  CONST_28  C15   C8   C9   C10   180.00   0.0  0
 M7S  CONST_29  C97   C87  C17  C19   180.00   0.0  0
 M7S  CONST_30  C99   C22  C87  C97   180.00   0.0  0
 M7S  CONST_31  H52   C52  C51  C4    180.00   0.0  0
 M7S  CONST_32  H54   C54  C55  C4    180.00   0.0  0
 M7S  CONST_33  H10   C10  C11  C6    180.00   0.0  0
 M7S  CONST_34  H11   C11  C6   C7    180.00   0.0  0
 M7S  CONST_35  H7    C7   C8   C9    180.00   0.0  0
 M7S  CONST_36  H22   C22  C87  C17   180.00   0.0  0
 M7S  CONST_37  H99   C99  C98  C19   180.00   0.0  0
 M7S  CONST_38  H17   C17  C87  C22   180.00   0.0  0
 M7S  CONST_39  H19   C19  C98  C23     0.00   0.0  0
 M7S  CONST_40  H55   C55  C4   C51   180.00   0.0  0
 M7S  CONST_41  H53   C53  C52  C51   180.00   0.0  0
 M7S  CONST_42  H51   C51  C52  C53   180.00   0.0  0
 M7S  CONST_43  C87   C97  N99  C15   180.00   0.0  0
 M7S  CONST_44  HN99  N99  C97  C87     0.00   0.0  0
 M7S  CONST_46  HO2   O2   C1   O1      0.00   0.0  0
 M7S  Var_01    C24   C23  C98  C19  -120.14  30.0  1
 M7S  Var_02    C28   C25  C23  C24    57.89  30.0  1
 M7S  Var_03    C29   C26  C23  C24   -58.67  30.0  3
 M7S  Var_04    C27   C24  C23  C25   -57.92  30.0  1
 M7S  Var_05    C51   C4   C3   C2    102.21  30.0  2
 M7S  Var_06    C7    C6   C5   C2    -73.71  30.0  2
 M7S  Var_07    N99   C15  C8   C7    117.61  30.0  2
 M7S  Var_08    N99   C97  C87  C17  -149.09  30.0  2
 M7S  Var_09    C97   N99  C15  C8    121.18  30.0  3
 M7S  Var_10    C13   C12  O3   C9   -172.75  30.0  3
 M7S  Var_11    C14   C13  C12  O3   -179.19  30.0  3
 M7S  Var_12    H14   C14  C13  C12  -178.24  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
 M7S  chir_01  C2   C1   C3   C5   negativ
 M7S  chir_02  C27  C24  C30  C31  positiv
 M7S  chir_03  C28  C32  C30  C25  positiv
 M7S  chir_04  C29  C32  C31  C26  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
 M7S  plan-1  C3    0.020
 M7S  plan-1  C4    0.020
 M7S  plan-1  C51   0.020
 M7S  plan-1  C52   0.020
 M7S  plan-1  C53   0.020
 M7S  plan-1  C54   0.020
 M7S  plan-1  C55   0.020
 M7S  plan-1  H51   0.020
 M7S  plan-1  H52   0.020
 M7S  plan-1  H53   0.020
 M7S  plan-1  H54   0.020
 M7S  plan-1  H55   0.020
 M7S  plan-2  O3    0.020
 M7S  plan-2  C5    0.020
 M7S  plan-2  C6    0.020
 M7S  plan-2  C7    0.020
 M7S  plan-2  C8    0.020
 M7S  plan-2  C9    0.020
 M7S  plan-2  C10   0.020
 M7S  plan-2  C11   0.020
 M7S  plan-2  C15   0.020
 M7S  plan-2  H7    0.020
 M7S  plan-2  H10   0.020
 M7S  plan-2  H11   0.020
 M7S  plan-3  C17   0.020
 M7S  plan-3  C19   0.020
 M7S  plan-3  C22   0.020
 M7S  plan-3  C23   0.020
 M7S  plan-3  C87   0.020
 M7S  plan-3  C97   0.020
 M7S  plan-3  C98   0.020
 M7S  plan-3  C99   0.020
 M7S  plan-3  H17   0.020
 M7S  plan-3  H19   0.020
 M7S  plan-3  H22   0.020
 M7S  plan-3  H99   0.020
 M7S  plan-4  C15   0.020
 M7S  plan-4  C87   0.020
 M7S  plan-4  C97   0.020
 M7S  plan-4  N99   0.020
 M7S  plan-4  O99   0.020
 M7S  plan-4  HN99  0.020
 M7S  plan-5  C1    0.020
 M7S  plan-5  O1    0.020
 M7S  plan-5  C2    0.020
 M7S  plan-5  O2    0.020
 M7S  plan-5  HO2   0.020

