# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 22:58:48 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: (2R)-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
 M7R  M7R  '(2R)-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  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M7R
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
 M7R  C1    C  C      0   0.448   4.4868  -1.6188   0.9770
 M7R  O1    O  O      0  -0.619   4.7009  -1.5757   2.2084
 M7R  C2    C  CH1    0  -0.320   5.5831  -1.0095   0.0812
 M7R  O2    O  OC    -1  -0.610   3.4871  -2.1069   0.4188
 M7R  C3    C  CH2    0  -0.498   6.9066  -1.7664   0.2575
 M7R  O3    O  O2     0  -0.467   1.1084   3.5521  -0.3309
 M7R  C4    C  CR6    0   0.140   6.8077  -3.2181  -0.1156
 M7R  C5    C  CH2    0  -0.498   5.8003   0.4742   0.4038
 M7R  C6    C  CR6    0   0.134   4.5741   1.3147   0.1878
 M7R  C7    C  CR16   0  -0.342   3.6506   1.5209   1.2121
 M7R  C8    C  CR6    0   0.004   2.4963   2.2653   1.0318
 M7R  C9    C  CR6    0   0.351   2.2417   2.8327  -0.2258
 M7R  C10   C  CR16   0  -0.364   3.1451   2.6352  -1.2640
 M7R  C11   C  CR16   0  -0.325   4.2952   1.8826  -1.0473
 M7R  C12   C  CH2    0  -0.164   0.6856   4.0089  -1.6030
 M7R  C13   C  CH2    0  -0.456  -0.6897   4.6248  -1.4502
 M7R  C14   C  CH3    0  -0.672  -1.2111   5.1506  -2.7799
 M7R  C15   C  CH2    0  -0.341   1.5140   2.4411   2.1568
 M7R  C17   C  CR16   0  -0.260  -3.3289   1.7108   1.9827
 M7R  C19   C  CR16   0  -0.307  -4.4101   1.0471   1.4331
 M7R  C22   C  CR16   0  -0.260  -1.9830   1.0354   0.1256
 M7R  C23   C  CT     0  -0.182  -5.5200  -0.3759  -0.3329
 M7R  C24   C  CH2    0  -0.427  -5.2819  -0.9486  -1.7389
 M7R  C25   C  CH2    0  -0.403  -6.7517   0.5491  -0.4020
 M7R  C26   C  CH2    0  -0.399  -5.8348  -1.5530   0.6134
 M7R  C27   C  CH1    0  -0.244  -6.5110  -1.7205  -2.2270
 M7R  C28   C  CH1    0  -0.247  -7.9820  -0.2255  -0.8810
 M7R  C29   C  CH1    0  -0.247  -7.0665  -2.3211   0.1295
 M7R  C30   C  CH2    0  -0.417  -7.7189  -0.7852  -2.2785
 M7R  C31   C  CH2    0  -0.417  -6.7983  -2.8780  -1.2694
 M7R  C32   C  CH2    0  -0.419  -8.2688  -1.3767   0.0855
 M7R  C51   C  CR16   0  -0.322   6.9742  -3.6219  -1.4394
 M7R  C52   C  CR16   0  -0.241   6.8579  -4.9574  -1.8011
 M7R  C53   C  CR16   0  -0.276   6.5735  -5.9176  -0.8383
 M7R  C54   C  CR16   0  -0.244   6.4041  -5.5285   0.4843
 M7R  C55   C  CR16   0  -0.299   6.5189  -4.1908   0.8395
 M7R  C87   C  CR6    0  -0.065  -2.0912   1.6936   1.3442
 M7R  C97   C  C      0   0.525  -0.9432   2.4225   1.9588
 M7R  C98   C  CR6    0   0.224  -4.3162   0.3738   0.2101
 M7R  C99   C  CR16   0  -0.338  -3.0823   0.3966  -0.4351
 M7R  N99   N  NH1    0  -0.623   0.2478   1.8152   1.8401
 M7R  O99   O  O      0  -0.494  -1.1077   3.4862   2.5423
 M7R  H2    H  HCH1   0   0.206   5.2752  -1.0927  -0.9673
 M7R  H3    H  HCH2   0   0.232   7.6724  -1.2851  -0.3584
 M7R  H3A   H  HCH2   0   0.231   7.2324  -1.6679   1.2955
 M7R  H5    H  HCH2   0   0.230   6.1334   0.5636   1.4408
 M7R  H5A   H  HCH2   0   0.230   6.6160   0.8542  -0.2190
 M7R  H7    H  HCR6   0   0.237   3.8338   1.0731   2.1825
 M7R  H10   H  HCR6   0   0.272   2.9761   3.0640  -2.2431
 M7R  H11   H  HCR6   0   0.243   4.9885   1.7430  -1.8691
 M7R  H12   H  HCH2   0   0.217   1.3911   4.7483  -2.0021
 M7R  H12A  H  HCH2   0   0.215   0.6492   3.1744  -2.3141
 M7R  H13   H  HCH2   0   0.229  -1.3764   3.8750  -1.0488
 M7R  H13A  H  HCH2   0   0.230  -0.6466   5.4363  -0.7196
 M7R  H14   H  HCH3   0   0.238  -2.2022   5.5880  -2.6638
 M7R  H14A  H  HCH3   0   0.223  -0.5560   5.9222  -3.1875
 M7R  H14B  H  HCH3   0   0.223  -1.2880   4.3545  -3.5225
 M7R  H15   H  HCH2   0   0.256   1.9313   2.0116   3.0711
 M7R  H15A  H  HCH2   0   0.261   1.3261   3.4954   2.3587
 M7R  H17   H  HCR6   0   0.255  -3.4443   2.2292   2.9260
 M7R  H19   H  HCR6   0   0.247  -5.3458   1.0568   1.9780
 M7R  H22   H  HCR6   0   0.255  -1.0459   1.0302  -0.4189
 M7R  H24   H  HCH2   0   0.229  -5.0526  -0.1391  -2.4412
 M7R  H24A  H  HCH2   0   0.228  -4.4146  -1.6173  -1.7340
 M7R  H25   H  HCH2   0   0.228  -6.9613   0.9860   0.5783
 M7R  H25A  H  HCH2   0   0.228  -6.5424   1.3824  -1.0811
 M7R  H26   H  HCH2   0   0.228  -4.9687  -2.2221   0.6626
 M7R  H26A  H  HCH2   0   0.229  -6.0018  -1.1839   1.6303
 M7R  H27   H  HCH1   0   0.224  -6.3052  -2.1133  -3.2272
 M7R  H28   H  HCH1   0   0.225  -8.8392   0.4539  -0.9099
 M7R  H29   H  HCH1   0   0.225  -7.2673  -3.1424   0.8239
 M7R  H30   H  HCH2   0   0.222  -7.5360   0.0308  -2.9852
 M7R  H30A  H  HCH2   0   0.222  -8.5991  -1.3250  -2.6417
 M7R  H31   H  HCH2   0   0.222  -7.6588  -3.4555  -1.6215
 M7R  H31A  H  HCH2   0   0.222  -5.9451  -3.5631  -1.2431
 M7R  H32   H  HCH2   0   0.222  -8.4774  -0.9848   1.0865
 M7R  H32A  H  HCH2   0   0.224  -9.1654  -1.9187  -0.2318
 M7R  H51   H  HCR6   0   0.240   7.1997  -2.8794  -2.1972
 M7R  H52   H  HCR6   0   0.249   6.9946  -5.2488  -2.8351
 M7R  H53   H  HCR6   0   0.249   6.4875  -6.9607  -1.1153
 M7R  H54   H  HCR6   0   0.248   6.1843  -6.2694   1.2430
 M7R  H55   H  HCR6   0   0.239   6.3728  -3.8930   1.8708
 M7R  H99   H  HCR6   0   0.255  -2.9504  -0.0882  -1.3921
 M7R  HN99  H  HNH1   0   0.398   0.2835   0.9000   1.4210

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
 M7R  C1   O1    deloc     1.251  0.020  1.251
 M7R  C1   C2    single    1.541  0.020  1.541
 M7R  C1   O2    deloc     1.245  0.020  1.245
 M7R  C2   C3    single    1.535  0.020  1.535
 M7R  C2   C5    single    1.534  0.020  1.534
 M7R  C3   C4    single    1.502  0.020  1.502
 M7R  O3   C9    single    1.346  0.020  1.346
 M7R  O3   C12   single    1.416  0.020  1.416
 M7R  C4   C51   aromatic  1.394  0.020  1.394
 M7R  C4   C55   aromatic  1.394  0.020  1.394
 M7R  C5   C6    single    1.502  0.020  1.502
 M7R  C6   C7    aromatic  1.394  0.020  1.394
 M7R  C6   C11   aromatic  1.388  0.020  1.388
 M7R  C7   C8    aromatic  1.385  0.020  1.385
 M7R  C8   C9    aromatic  1.403  0.020  1.403
 M7R  C8   C15   single    1.504  0.020  1.504
 M7R  C9   C10   aromatic  1.390  0.020  1.390
 M7R  C10  C11   aromatic  1.391  0.020  1.391
 M7R  C12  C13   single    1.515  0.020  1.515
 M7R  C13  C14   single    1.522  0.020  1.522
 M7R  C15  N99   single    1.448  0.020  1.448
 M7R  C17  C19   aromatic  1.383  0.020  1.383
 M7R  C17  C87   aromatic  1.393  0.020  1.393
 M7R  C19  C98   aromatic  1.399  0.020  1.399
 M7R  C22  C87   aromatic  1.389  0.020  1.389
 M7R  C22  C99   aromatic  1.390  0.020  1.390
 M7R  C23  C24   single    1.537  0.020  1.537
 M7R  C23  C25   single    1.542  0.020  1.542
 M7R  C23  C26   single    1.543  0.020  1.543
 M7R  C23  C98   single    1.519  0.020  1.519
 M7R  C24  C27   single    1.531  0.020  1.531
 M7R  C25  C28   single    1.531  0.020  1.531
 M7R  C26  C29   single    1.530  0.020  1.530
 M7R  C27  C30   single    1.529  0.020  1.529
 M7R  C27  C31   single    1.529  0.020  1.529
 M7R  C28  C30   single    1.528  0.020  1.528
 M7R  C28  C32   single    1.530  0.020  1.530
 M7R  C29  C31   single    1.529  0.020  1.529
 M7R  C29  C32   single    1.529  0.020  1.529
 M7R  C51  C52   aromatic  1.389  0.020  1.389
 M7R  C52  C53   aromatic  1.389  0.020  1.389
 M7R  C53  C54   aromatic  1.389  0.020  1.389
 M7R  C54  C55   aromatic  1.389  0.020  1.389
 M7R  C87  C97   single    1.492  0.020  1.492
 M7R  C97  N99   single    1.342  0.020  1.342
 M7R  C97  O99   double    1.224  0.020  1.224
 M7R  C98  C99   aromatic  1.393  0.020  1.393
 M7R  C2   H2    single    0.970  0.020  1.090
 M7R  C3   H3    single    0.970  0.020  1.090
 M7R  C3   H3A   single    0.970  0.020  1.090
 M7R  C5   H5    single    0.970  0.020  1.090
 M7R  C5   H5A   single    0.970  0.020  1.090
 M7R  C7   H7    single    0.930  0.020  1.080
 M7R  C10  H10   single    0.930  0.020  1.080
 M7R  C11  H11   single    0.930  0.020  1.080
 M7R  C12  H12   single    0.970  0.020  1.090
 M7R  C12  H12A  single    0.970  0.020  1.090
 M7R  C13  H13   single    0.970  0.020  1.090
 M7R  C13  H13A  single    0.970  0.020  1.090
 M7R  C14  H14   single    0.970  0.020  1.090
 M7R  C14  H14A  single    0.970  0.020  1.090
 M7R  C14  H14B  single    0.970  0.020  1.090
 M7R  C15  H15   single    0.970  0.020  1.090
 M7R  C15  H15A  single    0.970  0.020  1.090
 M7R  C17  H17   single    0.930  0.020  1.080
 M7R  C19  H19   single    0.930  0.020  1.080
 M7R  C22  H22   single    0.930  0.020  1.080
 M7R  C24  H24   single    0.970  0.020  1.090
 M7R  C24  H24A  single    0.970  0.020  1.090
 M7R  C25  H25   single    0.970  0.020  1.090
 M7R  C25  H25A  single    0.970  0.020  1.090
 M7R  C26  H26   single    0.970  0.020  1.090
 M7R  C26  H26A  single    0.970  0.020  1.090
 M7R  C27  H27   single    0.970  0.020  1.090
 M7R  C28  H28   single    0.970  0.020  1.090
 M7R  C29  H29   single    0.970  0.020  1.090
 M7R  C30  H30   single    0.970  0.020  1.090
 M7R  C30  H30A  single    0.970  0.020  1.090
 M7R  C31  H31   single    0.970  0.020  1.090
 M7R  C31  H31A  single    0.970  0.020  1.090
 M7R  C32  H32   single    0.970  0.020  1.090
 M7R  C32  H32A  single    0.970  0.020  1.090
 M7R  C51  H51   single    0.930  0.020  1.080
 M7R  C52  H52   single    0.930  0.020  1.080
 M7R  C53  H53   single    0.930  0.020  1.080
 M7R  C54  H54   single    0.930  0.020  1.080
 M7R  C55  H55   single    0.930  0.020  1.080
 M7R  C99  H99   single    0.930  0.020  1.080
 M7R  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
 M7R  O2    C1   C2    117.75  3.000
 M7R  O2    C1   O1    126.34  3.000
 M7R  C2    C1   O1    115.91  3.000
 M7R  H2    C2   C5    108.33  3.000
 M7R  H2    C2   C3    108.34  3.000
 M7R  C5    C2   C3    109.31  3.000
 M7R  H2    C2   C1    109.04  3.000
 M7R  C5    C2   C1    111.15  3.000
 M7R  C3    C2   C1    110.59  3.000
 M7R  H3A   C3   H3    106.64  3.000
 M7R  H3A   C3   C4    110.05  3.000
 M7R  H3    C3   C4    109.35  3.000
 M7R  H3A   C3   C2    108.78  3.000
 M7R  H3    C3   C2    108.78  3.000
 M7R  C4    C3   C2    113.04  3.000
 M7R  C12   O3   C9    119.58  3.000
 M7R  C55   C4   C51   118.26  3.000
 M7R  C55   C4   C3    121.20  3.000
 M7R  C51   C4   C3    120.53  3.000
 M7R  H5A   C5   H5    106.53  3.000
 M7R  H5A   C5   C6    109.41  3.000
 M7R  H5    C5   C6    109.84  3.000
 M7R  H5A   C5   C2    108.76  3.000
 M7R  H5    C5   C2    108.78  3.000
 M7R  C6    C5   C2    113.29  3.000
 M7R  C11   C6   C7    117.40  3.000
 M7R  C11   C6   C5    121.40  3.000
 M7R  C7    C6   C5    121.17  3.000
 M7R  H7    C7   C8    118.63  3.000
 M7R  H7    C7   C6    118.98  3.000
 M7R  C8    C7   C6    122.39  3.000
 M7R  C15   C8   C9    120.32  3.000
 M7R  C15   C8   C7    120.64  3.000
 M7R  C9    C8   C7    119.03  3.000
 M7R  C10   C9   C8    119.60  3.000
 M7R  C10   C9   O3    124.37  3.000
 M7R  C8    C9   O3    116.02  3.000
 M7R  H10   C10  C11   118.97  3.000
 M7R  H10   C10  C9    121.19  3.000
 M7R  C11   C10  C9    119.84  3.000
 M7R  H11   C11  C10   118.69  3.000
 M7R  H11   C11  C6    119.57  3.000
 M7R  C10   C11  C6    121.74  3.000
 M7R  H12A  C12  H12   107.35  3.000
 M7R  H12A  C12  C13   110.16  3.000
 M7R  H12   C12  C13   110.28  3.000
 M7R  H12A  C12  O3    110.29  3.000
 M7R  H12   C12  O3    110.62  3.000
 M7R  C13   C12  O3    108.15  3.000
 M7R  H13A  C13  H13   106.78  3.000
 M7R  H13A  C13  C14   109.94  3.000
 M7R  H13   C13  C14   110.03  3.000
 M7R  H13A  C13  C12   109.49  3.000
 M7R  H13   C13  C12   109.19  3.000
 M7R  C14   C13  C12   111.31  3.000
 M7R  H14B  C14  H14A  107.69  3.000
 M7R  H14B  C14  H14   107.53  3.000
 M7R  H14A  C14  H14   107.58  3.000
 M7R  H14B  C14  C13   111.51  3.000
 M7R  H14A  C14  C13   111.41  3.000
 M7R  H14   C14  C13   110.93  3.000
 M7R  H15A  C15  H15   106.92  3.000
 M7R  H15A  C15  N99   107.94  3.000
 M7R  H15   C15  N99   110.31  3.000
 M7R  H15A  C15  C8    111.37  3.000
 M7R  H15   C15  C8    109.30  3.000
 M7R  N99   C15  C8    110.92  3.000
 M7R  H17   C17  C87   120.01  3.000
 M7R  H17   C17  C19   119.53  3.000
 M7R  C87   C17  C19   120.45  3.000
 M7R  H19   C19  C98   120.14  3.000
 M7R  H19   C19  C17   118.13  3.000
 M7R  C98   C19  C17   121.73  3.000
 M7R  H22   C22  C99   118.63  3.000
 M7R  H22   C22  C87   120.68  3.000
 M7R  C99   C22  C87   120.67  3.000
 M7R  C98   C23  C26   108.61  3.000
 M7R  C98   C23  C25   110.68  3.000
 M7R  C26   C23  C25   108.80  3.000
 M7R  C98   C23  C24   112.85  3.000
 M7R  C26   C23  C24   107.97  3.000
 M7R  C25   C23  C24   107.83  3.000
 M7R  H24A  C24  H24   106.75  3.000
 M7R  H24A  C24  C27   109.22  3.000
 M7R  H24   C24  C27   109.64  3.000
 M7R  H24A  C24  C23   110.25  3.000
 M7R  H24   C24  C23   110.09  3.000
 M7R  C27   C24  C23   110.80  3.000
 M7R  H25A  C25  H25   106.77  3.000
 M7R  H25A  C25  C28   110.16  3.000
 M7R  H25   C25  C28   109.19  3.000
 M7R  H25A  C25  C23   109.37  3.000
 M7R  H25   C25  C23   110.64  3.000
 M7R  C28   C25  C23   110.64  3.000
 M7R  H26A  C26  H26   106.55  3.000
 M7R  H26A  C26  C29   109.89  3.000
 M7R  H26   C26  C29   110.12  3.000
 M7R  H26A  C26  C23   110.10  3.000
 M7R  H26   C26  C23   109.40  3.000
 M7R  C29   C26  C23   110.69  3.000
 M7R  H27   C27  C31   109.64  3.000
 M7R  H27   C27  C30   109.72  3.000
 M7R  C31   C27  C30   109.61  3.000
 M7R  H27   C27  C24   108.75  3.000
 M7R  C31   C27  C24   109.44  3.000
 M7R  C30   C27  C24   109.67  3.000
 M7R  H28   C28  C32   109.69  3.000
 M7R  H28   C28  C30   109.77  3.000
 M7R  C32   C28  C30   109.53  3.000
 M7R  H28   C28  C25   108.89  3.000
 M7R  C32   C28  C25   109.49  3.000
 M7R  C30   C28  C25   109.46  3.000
 M7R  H29   C29  C32   109.72  3.000
 M7R  H29   C29  C31   109.84  3.000
 M7R  C32   C29  C31   109.66  3.000
 M7R  H29   C29  C26   108.90  3.000
 M7R  C32   C29  C26   109.39  3.000
 M7R  C31   C29  C26   109.33  3.000
 M7R  H30A  C30  H30   106.72  3.000
 M7R  H30A  C30  C28   110.22  3.000
 M7R  H30   C30  C28   110.24  3.000
 M7R  H30A  C30  C27   110.18  3.000
 M7R  H30   C30  C27   110.23  3.000
 M7R  C28   C30  C27   109.23  3.000
 M7R  H31A  C31  H31   106.88  3.000
 M7R  H31A  C31  C29   110.04  3.000
 M7R  H31   C31  C29   110.39  3.000
 M7R  H31A  C31  C27   110.02  3.000
 M7R  H31   C31  C27   110.22  3.000
 M7R  C29   C31  C27   109.27  3.000
 M7R  H32A  C32  H32   106.63  3.000
 M7R  H32A  C32  C29   110.27  3.000
 M7R  H32   C32  C29   110.14  3.000
 M7R  H32A  C32  C28   110.06  3.000
 M7R  H32   C32  C28   110.11  3.000
 M7R  C29   C32  C28   109.59  3.000
 M7R  H51   C51  C52   119.59  3.000
 M7R  H51   C51  C4    119.35  3.000
 M7R  C52   C51  C4    121.07  3.000
 M7R  H52   C52  C53   120.11  3.000
 M7R  H52   C52  C51   119.80  3.000
 M7R  C53   C52  C51   120.09  3.000
 M7R  H53   C53  C54   120.25  3.000
 M7R  H53   C53  C52   120.32  3.000
 M7R  C54   C53  C52   119.42  3.000
 M7R  H54   C54  C55   119.77  3.000
 M7R  H54   C54  C53   120.01  3.000
 M7R  C55   C54  C53   120.22  3.000
 M7R  H55   C55  C54   119.81  3.000
 M7R  H55   C55  C4    119.25  3.000
 M7R  C54   C55  C4    120.94  3.000
 M7R  C97   C87  C22   122.19  3.000
 M7R  C97   C87  C17   119.26  3.000
 M7R  C22   C87  C17   118.50  3.000
 M7R  O99   C97  N99   123.67  3.000
 M7R  O99   C97  C87   121.15  3.000
 M7R  N99   C97  C87   115.16  3.000
 M7R  C99   C98  C23   123.01  3.000
 M7R  C99   C98  C19   117.16  3.000
 M7R  C23   C98  C19   119.80  3.000
 M7R  H99   C99  C98   120.73  3.000
 M7R  H99   C99  C22   117.83  3.000
 M7R  C98   C99  C22   121.43  3.000
 M7R  HN99  N99  C97   118.65  3.000
 M7R  HN99  N99  C15   116.93  3.000
 M7R  C97   N99  C15   124.14  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
 M7R  CONST_01  C53   C52  C51  C4      0.00   0.0  0
 M7R  CONST_02  C53   C54  C55  C4      0.00   0.0  0
 M7R  CONST_03  C9    C8   C7   C6      0.00   0.0  0
 M7R  CONST_04  C9    C10  C11  C6      0.00   0.0  0
 M7R  CONST_05  C10   C11  C6   C7      0.00   0.0  0
 M7R  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 M7R  CONST_07  C11   C6   C7   C8      0.00   0.0  0
 M7R  CONST_08  C11   C10  C9   C8      0.00   0.0  0
 M7R  CONST_09  C99   C98  C19  C17     0.00   0.0  0
 M7R  CONST_10  C99   C22  C87  C17     0.00   0.0  0
 M7R  CONST_11  C22   C87  C17  C19     0.00   0.0  0
 M7R  CONST_12  C22   C99  C98  C19     0.00   0.0  0
 M7R  CONST_13  C54   C55  C4   C51     0.00   0.0  0
 M7R  CONST_14  C54   C53  C52  C51     0.00   0.0  0
 M7R  CONST_15  C55   C4   C51  C52     0.00   0.0  0
 M7R  CONST_16  C55   C54  C53  C52     0.00   0.0  0
 M7R  CONST_17  C98   C19  C17  C87     0.00   0.0  0
 M7R  CONST_18  C98   C99  C22  C87     0.00   0.0  0
 M7R  CONST_19  C23   C98  C19  C17   180.00   0.0  0
 M7R  CONST_20  C23   C98  C99  C22   180.00   0.0  0
 M7R  CONST_21  C52   C51  C4   C3    180.00   0.0  0
 M7R  CONST_22  C54   C55  C4   C3    180.00   0.0  0
 M7R  CONST_23  C7    C8   C9   O3    180.00   0.0  0
 M7R  CONST_24  C11   C10  C9   O3    180.00   0.0  0
 M7R  CONST_25  C8    C7   C6   C5    180.00   0.0  0
 M7R  CONST_26  C10   C11  C6   C5    180.00   0.0  0
 M7R  CONST_27  C15   C8   C7   C6    180.00   0.0  0
 M7R  CONST_28  C15   C8   C9   C10   180.00   0.0  0
 M7R  CONST_29  C97   C87  C17  C19   180.00   0.0  0
 M7R  CONST_30  C99   C22  C87  C97   180.00   0.0  0
 M7R  CONST_31  H52   C52  C51  C4    180.00   0.0  0
 M7R  CONST_32  H54   C54  C55  C4    180.00   0.0  0
 M7R  CONST_33  H10   C10  C11  C6    180.00   0.0  0
 M7R  CONST_34  H11   C11  C6   C7    180.00   0.0  0
 M7R  CONST_35  H7    C7   C8   C9    180.00   0.0  0
 M7R  CONST_36  H22   C22  C87  C17   180.00   0.0  0
 M7R  CONST_37  H99   C99  C98  C19   180.00   0.0  0
 M7R  CONST_38  H17   C17  C87  C22   180.00   0.0  0
 M7R  CONST_39  H19   C19  C98  C23     0.00   0.0  0
 M7R  CONST_40  H55   C55  C4   C51   180.00   0.0  0
 M7R  CONST_41  H53   C53  C52  C51   180.00   0.0  0
 M7R  CONST_42  H51   C51  C52  C53   180.00   0.0  0
 M7R  CONST_43  C87   C97  N99  C15   180.00   0.0  0
 M7R  CONST_44  HN99  N99  C97  C87     0.00   0.0  0
 M7R  CONST_45  O99   C97  N99  C15     0.00   0.0  0
 M7R  Var_01    C24   C23  C98  C19   174.84  30.0  2
 M7R  Var_02    C28   C25  C23  C24    59.03  30.0  1
 M7R  Var_03    C29   C26  C23  C24   -58.82  30.0  3
 M7R  Var_04    C27   C24  C23  C25   -58.74  30.0  1
 M7R  Var_05    C51   C4   C3   C2     85.51  30.0  2
 M7R  Var_06    C7    C6   C5   C2     89.93  30.0  2
 M7R  Var_07    N99   C15  C8   C7   -115.27  30.0  2
 M7R  Var_08    N99   C97  C87  C17   142.55  30.0  2
 M7R  Var_09    C97   N99  C15  C8   -130.13  30.0  3
 M7R  Var_10    C13   C12  O3   C9    172.79  30.0  3
 M7R  Var_11    C14   C13  C12  O3    179.61  30.0  3
 M7R  Var_12    H14   C14  C13  C12   179.74  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
 M7R  chir_01  C2   C1   C3   C5   positiv
 M7R  chir_02  C27  C24  C30  C31  positiv
 M7R  chir_03  C28  C32  C30  C25  positiv
 M7R  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
 M7R  plan-1  C3    0.020
 M7R  plan-1  C4    0.020
 M7R  plan-1  C51   0.020
 M7R  plan-1  C52   0.020
 M7R  plan-1  C53   0.020
 M7R  plan-1  C54   0.020
 M7R  plan-1  C55   0.020
 M7R  plan-1  H51   0.020
 M7R  plan-1  H52   0.020
 M7R  plan-1  H53   0.020
 M7R  plan-1  H54   0.020
 M7R  plan-1  H55   0.020
 M7R  plan-2  O3    0.020
 M7R  plan-2  C5    0.020
 M7R  plan-2  C6    0.020
 M7R  plan-2  C7    0.020
 M7R  plan-2  C8    0.020
 M7R  plan-2  C9    0.020
 M7R  plan-2  C10   0.020
 M7R  plan-2  C11   0.020
 M7R  plan-2  C15   0.020
 M7R  plan-2  H7    0.020
 M7R  plan-2  H10   0.020
 M7R  plan-2  H11   0.020
 M7R  plan-3  C17   0.020
 M7R  plan-3  C19   0.020
 M7R  plan-3  C22   0.020
 M7R  plan-3  C23   0.020
 M7R  plan-3  C87   0.020
 M7R  plan-3  C97   0.020
 M7R  plan-3  C98   0.020
 M7R  plan-3  C99   0.020
 M7R  plan-3  H17   0.020
 M7R  plan-3  H19   0.020
 M7R  plan-3  H22   0.020
 M7R  plan-3  H99   0.020
 M7R  plan-4  C15   0.020
 M7R  plan-4  C87   0.020
 M7R  plan-4  C97   0.020
 M7R  plan-4  N99   0.020
 M7R  plan-4  O99   0.020
 M7R  plan-4  HN99  0.020
 M7R  plan-5  C1    0.020
 M7R  plan-5  O1    0.020
 M7R  plan-5  C2    0.020
 M7R  plan-5  O2    0.020

