# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 16:33:15 2020
#   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  84  42  .  2021-08-14  2023-02-15
;
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   0.423  -4.2031   1.3019  -2.4794
 M7S  O1    O  O      0  -0.615  -4.8325   0.6384  -3.3297
 M7S  C2    C  CH1    0  -0.323  -4.9541   1.6173  -1.1716
 M7S  O2    O  OC    -1  -0.613  -3.0458   1.7503  -2.6004
 M7S  C3    C  CH2    0  -0.520  -6.1332   2.5594  -1.4758
 M7S  O3    O  O2     0  -0.467  -1.0845  -3.0346   0.8176
 M7S  C4    C  CR6    0   0.141  -6.7838   3.1094  -0.2382
 M7S  C5    C  CH2    0  -0.486  -5.4387   0.3349  -0.4871
 M7S  C6    C  C      0   0.136  -4.3117  -0.5992  -0.1496
 M7S  C7    C  C1     0  -0.359  -3.5129  -0.3815   0.9731
 M7S  C8    C  C      0   0.020  -2.4382  -1.1960   1.2903
 M7S  C9    C  C      0   0.350  -2.1391  -2.2816   0.4527
 M7S  C10   C  C1     0  -0.367  -2.9229  -2.5192  -0.6699
 M7S  C11   C  C1     0  -0.300  -3.9935  -1.6789  -0.9598
 M7S  C12   C  CH2    0  -0.163  -0.6303  -4.0635  -0.0424
 M7S  C13   C  CH2    0  -0.452   0.6438  -4.6390   0.5402
 M7S  C14   C  CH3    0  -0.673   1.1823  -5.7732  -0.3208
 M7S  C15   C  CH2    0  -0.354  -1.5801  -0.9056   2.4927
 M7S  C17   C  CR16   0  -0.262   3.3386  -0.9064   2.3301
 M7S  C19   C  CR16   0  -0.307   4.4945  -0.5666   1.6511
 M7S  C22   C  CR16   0  -0.265   2.0696  -0.5216   0.3420
 M7S  C23   C  CT     0  -0.179   5.7570   0.2230  -0.3891
 M7S  C24   C  CH2    0  -0.428   5.5370   0.5890  -1.8638
 M7S  C25   C  CH2    0  -0.401   6.7972  -0.9134  -0.3337
 M7S  C26   C  CH2    0  -0.402   6.3366   1.4597   0.3276
 M7S  C27   C  CH1    0  -0.245   6.8486   1.0300  -2.5167
 M7S  C28   C  CH1    0  -0.249   8.1134  -0.4713  -0.9803
 M7S  C29   C  CH1    0  -0.247   7.6527   1.8945  -0.3205
 M7S  C30   C  CH2    0  -0.416   7.8667  -0.1083  -2.4449
 M7S  C31   C  CH2    0  -0.417   7.3991   2.2549  -1.7846
 M7S  C32   C  CH2    0  -0.418   8.6643   0.7496  -0.2409
 M7S  C51   C  CR16   0  -0.305  -6.1804   4.1481   0.4708
 M7S  C52   C  CR16   0  -0.242  -6.7517   4.6499   1.6316
 M7S  C53   C  CR16   0  -0.276  -7.9443   4.1185   2.1086
 M7S  C54   C  CR16   0  -0.243  -8.5569   3.0853   1.4128
 M7S  C55   C  CR16   0  -0.314  -7.9798   2.5878   0.2504
 M7S  C87   C  CR6    0  -0.055   2.1024  -0.8621   1.6887
 M7S  C97   C  C      0   0.538   0.8697  -1.2196   2.4513
 M7S  C98   C  CR6    0   0.224   4.4727  -0.1944   0.3028
 M7S  C99   C  CR16   0  -0.337   3.2367  -0.1992  -0.3382
 M7S  N99   N  NH1    0  -0.631  -0.2366  -0.5442   2.0945
 M7S  O99   O  O      0  -0.492   0.8982  -2.0509   3.3485
 M7S  H2    H  HCH1   0   0.208  -4.2698   2.1354  -0.4902
 M7S  H3    H  HCH2   0   0.242  -5.7700   3.3926  -2.0856
 M7S  H3A   H  HCH2   0   0.233  -6.8685   2.0244  -2.0812
 M7S  H5    H  HCH2   0   0.234  -5.9790   0.5990   0.4267
 M7S  H5A   H  HCH2   0   0.225  -6.1532  -0.1698  -1.1416
 M7S  H7    H  H      0   0.235  -3.7318   0.4579   1.6269
 M7S  H10   H  H      0   0.269  -2.7204  -3.3514  -1.3310
 M7S  H11   H  H      0   0.241  -4.5856  -1.8719  -1.8458
 M7S  H12   H  HCH2   0   0.214  -1.3929  -4.8460  -0.1405
 M7S  H12A  H  HCH2   0   0.214  -0.4392  -3.6653  -1.0464
 M7S  H13   H  HCH2   0   0.229   1.3916  -3.8463   0.6223
 M7S  H13A  H  HCH2   0   0.229   0.4511  -4.9985   1.5538
 M7S  H14   H  HCH3   0   0.237   2.1003  -6.1793   0.1029
 M7S  H14A  H  HCH3   0   0.223   0.4648  -6.5915  -0.4003
 M7S  H14B  H  HCH3   0   0.223   1.4092  -5.4325  -1.3324
 M7S  H15   H  HCH2   0   0.257  -2.0306  -0.0930   3.0674
 M7S  H15A  H  HCH2   0   0.261  -1.5145  -1.7664   3.1568
 M7S  H17   H  HCR6   0   0.254   3.3964  -1.1877   3.3738
 M7S  H19   H  HCR6   0   0.246   5.4332  -0.5881   2.1913
 M7S  H22   H  HCR6   0   0.250   1.1357  -0.5179  -0.2074
 M7S  H24   H  HCH2   0   0.229   5.1282  -0.2689  -2.4082
 M7S  H24A  H  HCH2   0   0.229   4.8009   1.3957  -1.9475
 M7S  H25   H  HCH2   0   0.227   6.9825  -1.2137   0.7020
 M7S  H25A  H  HCH2   0   0.229   6.4033  -1.7951  -0.8504
 M7S  H26   H  HCH2   0   0.229   5.6095   2.2776   0.2848
 M7S  H26A  H  HCH2   0   0.228   6.4991   1.2402   1.3871
 M7S  H27   H  HCH1   0   0.224   6.6530   1.2844  -3.5625
 M7S  H28   H  HCH1   0   0.225   8.8319  -1.2943  -0.9190
 M7S  H29   H  HCH1   0   0.225   8.0401   2.7670   0.2144
 M7S  H30   H  HCH2   0   0.222   7.5003  -0.9814  -2.9952
 M7S  H30A  H  HCH2   0   0.222   8.8044   0.1945  -2.9230
 M7S  H31   H  HCH2   0   0.222   8.3258   2.5922  -2.2599
 M7S  H31A  H  HCH2   0   0.222   6.6881   3.0854  -1.8508
 M7S  H32   H  HCH2   0   0.222   8.8687   0.4979   0.8047
 M7S  H32A  H  HCH2   0   0.224   9.6171   1.0563  -0.6841
 M7S  H51   H  HCR6   0   0.242  -5.2526   4.5743   0.1053
 M7S  H52   H  HCR6   0   0.250  -6.2675   5.4591   2.1637
 M7S  H53   H  HCR6   0   0.250  -8.3931   4.5098   3.0126
 M7S  H54   H  HCR6   0   0.250  -9.4880   2.6655   1.7724
 M7S  H55   H  HCR6   0   0.243  -8.4684   1.7836  -0.2882
 M7S  H99   H  HCR6   0   0.256   3.1586   0.0520  -1.3867
 M7S  HN99  H  HNH1   0   0.399  -0.1558   0.1791   1.3984

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    deloc     1.249  0.020  1.249
 M7S  C1   C2    single    1.541  0.020  1.541
 M7S  C1   O2    deloc     1.247  0.020  1.247
 M7S  C2   C3    single    1.540  0.020  1.540
 M7S  C2   C5    single    1.532  0.020  1.532
 M7S  C3   C4    single    1.503  0.020  1.503
 M7S  O3   C9    single    1.346  0.020  1.346
 M7S  O3   C12   single    1.416  0.020  1.416
 M7S  C4   C51   aromatic  1.395  0.020  1.395
 M7S  C4   C55   aromatic  1.393  0.020  1.393
 M7S  C5   C6    single    1.502  0.020  1.502
 M7S  C6   C7    aromatic  1.395  0.020  1.395
 M7S  C6   C11   aromatic  1.387  0.020  1.387
 M7S  C7   C8    aromatic  1.385  0.020  1.385
 M7S  C8   C9    aromatic  1.403  0.020  1.403
 M7S  C8   C15   single    1.505  0.020  1.505
 M7S  C9   C10   aromatic  1.390  0.020  1.390
 M7S  C10  C11   aromatic  1.392  0.020  1.392
 M7S  C12  C13   single    1.515  0.020  1.515
 M7S  C13  C14   single    1.522  0.020  1.522
 M7S  C15  N99   single    1.447  0.020  1.447
 M7S  C17  C19   aromatic  1.383  0.020  1.383
 M7S  C17  C87   aromatic  1.393  0.020  1.393
 M7S  C19  C98   aromatic  1.399  0.020  1.399
 M7S  C22  C87   aromatic  1.389  0.020  1.389
 M7S  C22  C99   aromatic  1.389  0.020  1.389
 M7S  C23  C24   single    1.535  0.020  1.535
 M7S  C23  C25   single    1.542  0.020  1.542
 M7S  C23  C26   single    1.542  0.020  1.542
 M7S  C23  C98   single    1.517  0.020  1.517
 M7S  C24  C27   single    1.530  0.020  1.530
 M7S  C25  C28   single    1.532  0.020  1.532
 M7S  C26  C29   single    1.530  0.020  1.530
 M7S  C27  C30   single    1.529  0.020  1.529
 M7S  C27  C31   single    1.529  0.020  1.529
 M7S  C28  C30   single    1.529  0.020  1.529
 M7S  C28  C32   single    1.530  0.020  1.530
 M7S  C29  C31   single    1.529  0.020  1.529
 M7S  C29  C32   single    1.530  0.020  1.530
 M7S  C51  C52   aromatic  1.388  0.020  1.388
 M7S  C52  C53   aromatic  1.390  0.020  1.390
 M7S  C53  C54   aromatic  1.388  0.020  1.388
 M7S  C54  C55   aromatic  1.390  0.020  1.390
 M7S  C87  C97   single    1.493  0.020  1.493
 M7S  C97  N99   single    1.344  0.020  1.344
 M7S  C97  O99   double    1.223  0.020  1.223
 M7S  C98  C99   aromatic  1.392  0.020  1.392
 M7S  C2   H2    single    0.970  0.020  1.090
 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    117.46  3.000
 M7S  O2    C1   O1    126.35  3.000
 M7S  C2    C1   O1    116.17  3.000
 M7S  H2    C2   C5    108.39  3.000
 M7S  H2    C2   C3    108.17  3.000
 M7S  C5    C2   C3    110.99  3.000
 M7S  H2    C2   C1    108.67  3.000
 M7S  C5    C2   C1    111.22  3.000
 M7S  C3    C2   C1    109.32  3.000
 M7S  H3A   C3   H3    106.71  3.000
 M7S  H3A   C3   C4    110.13  3.000
 M7S  H3    C3   C4    108.90  3.000
 M7S  H3A   C3   C2    108.98  3.000
 M7S  H3    C3   C2    108.77  3.000
 M7S  C4    C3   C2    113.13  3.000
 M7S  C12   O3   C9    119.55  3.000
 M7S  C55   C4   C51   118.16  3.000
 M7S  C55   C4   C3    121.57  3.000
 M7S  C51   C4   C3    120.26  3.000
 M7S  H5A   C5   H5    106.80  3.000
 M7S  H5A   C5   C6    109.76  3.000
 M7S  H5    C5   C6    109.45  3.000
 M7S  H5A   C5   C2    109.01  3.000
 M7S  H5    C5   C2    109.10  3.000
 M7S  C6    C5   C2    112.55  3.000
 M7S  C11   C6   C7    117.41  3.000
 M7S  C11   C6   C5    121.67  3.000
 M7S  C7    C6   C5    120.89  3.000
 M7S  H7    C7   C8    118.22  3.000
 M7S  H7    C7   C6    119.32  3.000
 M7S  C8    C7   C6    122.46  3.000
 M7S  C15   C8   C9    120.30  3.000
 M7S  C15   C8   C7    120.77  3.000
 M7S  C9    C8   C7    118.91  3.000
 M7S  C10   C9   C8    119.62  3.000
 M7S  C10   C9   O3    124.41  3.000
 M7S  C8    C9   O3    115.97  3.000
 M7S  H10   C10  C11   118.76  3.000
 M7S  H10   C10  C9    121.30  3.000
 M7S  C11   C10  C9    119.93  3.000
 M7S  H11   C11  C10   118.91  3.000
 M7S  H11   C11  C6    119.42  3.000
 M7S  C10   C11  C6    121.66  3.000
 M7S  H12A  C12  H12   107.35  3.000
 M7S  H12A  C12  C13   110.09  3.000
 M7S  H12   C12  C13   110.37  3.000
 M7S  H12A  C12  O3    110.37  3.000
 M7S  H12   C12  O3    110.46  3.000
 M7S  C13   C12  O3    108.20  3.000
 M7S  H13A  C13  H13   106.83  3.000
 M7S  H13A  C13  C14   110.00  3.000
 M7S  H13   C13  C14   109.92  3.000
 M7S  H13A  C13  C12   109.49  3.000
 M7S  H13   C13  C12   109.20  3.000
 M7S  C14   C13  C12   111.29  3.000
 M7S  H14B  C14  H14A  107.66  3.000
 M7S  H14B  C14  H14   107.56  3.000
 M7S  H14A  C14  H14   107.63  3.000
 M7S  H14B  C14  C13   111.42  3.000
 M7S  H14A  C14  C13   111.54  3.000
 M7S  H14   C14  C13   110.84  3.000
 M7S  H15A  C15  H15   106.97  3.000
 M7S  H15A  C15  N99   108.01  3.000
 M7S  H15   C15  N99   109.99  3.000
 M7S  H15A  C15  C8    111.64  3.000
 M7S  H15   C15  C8    109.19  3.000
 M7S  N99   C15  C8    110.95  3.000
 M7S  H17   C17  C87   119.97  3.000
 M7S  H17   C17  C19   119.51  3.000
 M7S  C87   C17  C19   120.51  3.000
 M7S  H19   C19  C98   119.96  3.000
 M7S  H19   C19  C17   118.33  3.000
 M7S  C98   C19  C17   121.71  3.000
 M7S  H22   C22  C99   118.37  3.000
 M7S  H22   C22  C87   120.84  3.000
 M7S  C99   C22  C87   120.78  3.000
 M7S  C98   C23  C26   109.07  3.000
 M7S  C98   C23  C25   110.60  3.000
 M7S  C26   C23  C25   108.71  3.000
 M7S  C98   C23  C24   112.48  3.000
 M7S  C26   C23  C24   108.00  3.000
 M7S  C25   C23  C24   107.87  3.000
 M7S  H24A  C24  H24   106.74  3.000
 M7S  H24A  C24  C27   109.35  3.000
 M7S  H24   C24  C27   109.49  3.000
 M7S  H24A  C24  C23   110.20  3.000
 M7S  H24   C24  C23   110.14  3.000
 M7S  C27   C24  C23   110.84  3.000
 M7S  H25A  C25  H25   106.65  3.000
 M7S  H25A  C25  C28   110.01  3.000
 M7S  H25   C25  C28   109.47  3.000
 M7S  H25A  C25  C23   109.50  3.000
 M7S  H25   C25  C23   110.52  3.000
 M7S  C28   C25  C23   110.60  3.000
 M7S  H26A  C26  H26   106.64  3.000
 M7S  H26A  C26  C29   109.84  3.000
 M7S  H26   C26  C29   110.01  3.000
 M7S  H26A  C26  C23   110.18  3.000
 M7S  H26   C26  C23   109.34  3.000
 M7S  C29   C26  C23   110.75  3.000
 M7S  H27   C27  C31   109.61  3.000
 M7S  H27   C27  C30   109.70  3.000
 M7S  C31   C27  C30   109.52  3.000
 M7S  H27   C27  C24   108.77  3.000
 M7S  C31   C27  C24   109.58  3.000
 M7S  C30   C27  C24   109.65  3.000
 M7S  H28   C28  C32   109.67  3.000
 M7S  H28   C28  C30   109.77  3.000
 M7S  C32   C28  C30   109.36  3.000
 M7S  H28   C28  C25   108.88  3.000
 M7S  C32   C28  C25   109.62  3.000
 M7S  C30   C28  C25   109.53  3.000
 M7S  H29   C29  C32   109.70  3.000
 M7S  H29   C29  C31   109.80  3.000
 M7S  C32   C29  C31   109.63  3.000
 M7S  H29   C29  C26   108.91  3.000
 M7S  C32   C29  C26   109.52  3.000
 M7S  C31   C29  C26   109.26  3.000
 M7S  H30A  C30  H30   106.71  3.000
 M7S  H30A  C30  C28   110.22  3.000
 M7S  H30   C30  C28   110.24  3.000
 M7S  H30A  C30  C27   110.11  3.000
 M7S  H30   C30  C27   110.32  3.000
 M7S  C28   C30  C27   109.22  3.000
 M7S  H31A  C31  H31   106.84  3.000
 M7S  H31A  C31  C29   110.14  3.000
 M7S  H31   C31  C29   110.36  3.000
 M7S  H31A  C31  C27   110.16  3.000
 M7S  H31   C31  C27   110.09  3.000
 M7S  C29   C31  C27   109.22  3.000
 M7S  H32A  C32  H32   106.77  3.000
 M7S  H32A  C32  C29   110.17  3.000
 M7S  H32   C32  C29   110.20  3.000
 M7S  H32A  C32  C28   109.96  3.000
 M7S  H32   C32  C28   110.20  3.000
 M7S  C29   C32  C28   109.51  3.000
 M7S  H51   C51  C52   119.47  3.000
 M7S  H51   C51  C4    119.43  3.000
 M7S  C52   C51  C4    121.09  3.000
 M7S  H52   C52  C53   120.04  3.000
 M7S  H52   C52  C51   119.82  3.000
 M7S  C53   C52  C51   120.13  3.000
 M7S  H53   C53  C54   120.30  3.000
 M7S  H53   C53  C52   120.28  3.000
 M7S  C54   C53  C52   119.42  3.000
 M7S  H54   C54  C55   119.74  3.000
 M7S  H54   C54  C53   120.11  3.000
 M7S  C55   C54  C53   120.15  3.000
 M7S  H55   C55  C54   119.59  3.000
 M7S  H55   C55  C4    119.36  3.000
 M7S  C54   C55  C4    121.05  3.000
 M7S  C97   C87  C22   122.29  3.000
 M7S  C97   C87  C17   119.32  3.000
 M7S  C22   C87  C17   118.35  3.000
 M7S  O99   C97  N99   123.72  3.000
 M7S  O99   C97  C87   121.21  3.000
 M7S  N99   C97  C87   115.06  3.000
 M7S  C99   C98  C23   122.84  3.000
 M7S  C99   C98  C19   117.17  3.000
 M7S  C23   C98  C19   119.97  3.000
 M7S  H99   C99  C98   120.65  3.000
 M7S  H99   C99  C22   117.92  3.000
 M7S  C98   C99  C22   121.42  3.000
 M7S  HN99  N99  C97   118.57  3.000
 M7S  HN99  N99  C15   116.36  3.000
 M7S  C97   N99  C15   124.44  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_45  O99   C97  N99  C15     0.00   0.0  0
 M7S  Var_01    C24   C23  C98  C19   179.74  30.0  2
 M7S  Var_02    C28   C25  C23  C24    58.97  30.0  1
 M7S  Var_03    C29   C26  C23  C24   -58.79  30.0  3
 M7S  Var_04    C27   C24  C23  C25   -58.87  30.0  1
 M7S  Var_05    C51   C4   C3   C2     77.35  30.0  2
 M7S  Var_06    C7    C6   C5   C2     79.16  30.0  2
 M7S  Var_07    N99   C15  C8   C7   -114.08  30.0  2
 M7S  Var_08    N99   C97  C87  C17   146.79  30.0  2
 M7S  Var_09    C97   N99  C15  C8   -119.73  30.0  3
 M7S  Var_10    C13   C12  O3   C9    173.91  30.0  3
 M7S  Var_11    C14   C13  C12  O3    179.01  30.0  3
 M7S  Var_12    H14   C14  C13  C12   179.80  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

