# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 06:11:40 2021
#   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  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_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   0.549  19.3947  67.0879  18.1913
 M7R  O1    O  O     0  -0.438  20.5447  67.0662  18.5541
 M7R  C2    C  CH1   0  -0.351  18.9387  67.4340  16.7934
 M7R  O2    O  OH1   0  -0.590  18.3773  66.7921  18.9929
 M7R  C3    C  CH2   0  -0.504  18.0162  68.6625  16.8067
 M7R  O3    O  O2    0  -0.467  17.2958  67.1007  10.6314
 M7R  C4    C  CR6   0   0.126  18.6496  69.8530  17.4726
 M7R  C5    C  CH2   0  -0.522  18.2663  66.2142  16.1317
 M7R  C6    C  CR6   0   0.124  18.0236  66.4254  14.6636
 M7R  C7    C  CR16  0  -0.353  16.7839  66.8465  14.1855
 M7R  C8    C  CR6   0   0.005  16.5479  67.0782  12.8398
 M7R  C9    C  CR6   0   0.358  17.5906  66.8736  11.9234
 M7R  C10   C  CR16  0  -0.364  18.8368  66.4557  12.3806
 M7R  C11   C  CR16  0  -0.302  19.0405  66.2383  13.7377
 M7R  C12   C  CH2   0  -0.168  18.3299  67.0600   9.6616
 M7R  C13   C  CH2   0  -0.459  17.7582  67.5116   8.3347
 M7R  C14   C  CH3   0  -0.671  18.8203  67.4913   7.2440
 M7R  C15   C  CH2   0  -0.346  15.2077  67.5769  12.3700
 M7R  C17   C  CR16  0  -0.251  14.7024  71.2115   9.0927
 M7R  C19   C  CR16  0  -0.341  15.2193  72.3552   8.5004
 M7R  C22   C  CR16  0  -0.268  16.8025  70.8257  10.1680
 M7R  C23   C  CR6   0  -0.182  17.1590  73.9613   8.0351
 M7R  C24   C  C     0  -0.399  18.2237  73.4863   7.0243
 M7R  C25   C  C     0  -0.403  17.8441  74.8658   9.0792
 M7R  C26   C  CH2   0  -0.426  16.1287  74.8098   7.2756
 M7R  C27   C  C     0  -0.248  18.8982  74.6824   6.3479
 M7R  C28   C  C     0  -0.247  18.5222  76.0574   8.4018
 M7R  C29   C  CR16  0  -0.244  16.8002  76.0083   6.6021
 M7R  C30   C  C     0  -0.418  19.5732  75.5532   7.4103
 M7R  C31   C  C     0  -0.417  17.8483  75.5105   5.6053
 M7R  C32   C  C     0  -0.417  17.4776  76.8857   7.6554
 M7R  C51   C  CR16  0  -0.307  18.2834  70.2419  18.7583
 M7R  C52   C  CR16  0  -0.240  18.8961  71.3260  19.3755
 M7R  C53   C  CR16  0  -0.272  19.8873  72.0369  18.7137
 M7R  C54   C  CR16  0  -0.239  20.2599  71.6586  17.4292
 M7R  C55   C  CR16  0  -0.306  19.6448  70.5765  16.8168
 M7R  C87   C  CR6   0  -0.065  15.4820  70.4411   9.9461
 M7R  C97   C  C     0   0.528  14.9229  69.1836  10.5223
 M7R  C98   C  CR6   0   0.223  16.5409  72.7489   8.7088
 M7R  C99   C  CR16  0  -0.305  17.3197  71.9506   9.5503
 M7R  N99   N  NH1   0  -0.628  15.3337  68.8877  11.7676
 M7R  O99   O  O     0  -0.490  14.1427  68.4892   9.8848
 M7R  H2    H  HCH1  0   0.275  19.8433  67.6805  16.2313
 M7R  HO2   H  HOH1  0   0.482  18.7026  66.5710  19.8787
 M7R  H3    H  HCH2  0   0.268  17.7746  68.9107  15.7711
 M7R  H3A   H  HCH2  0   0.254  17.0729  68.4088  17.2948
 M7R  H5    H  HCH2  0   0.265  18.9077  65.3396  16.2676
 M7R  H5A   H  HCH2  0   0.258  17.3221  65.9986  16.6368
 M7R  H7    H  HCR6  0   0.249  15.9704  67.0021  14.8866
 M7R  H10   H  HCR6  0   0.279  19.6566  66.2879  11.6953
 M7R  H11   H  HCR6  0   0.252  20.0177  65.9092  14.0719
 M7R  H12   H  HCH2  0   0.217  19.1550  67.7181   9.9601
 M7R  H12A  H  HCH2  0   0.221  18.7345  66.0439   9.5786
 M7R  H13   H  HCH2  0   0.230  16.9229  66.8644   8.0559
 M7R  H13A  H  HCH2  0   0.236  17.3548  68.5215   8.4417
 M7R  H14   H  HCH3  0   0.238  18.4099  67.8339   6.2947
 M7R  H14A  H  HCH3  0   0.223  19.6593  68.1425   7.4947
 M7R  H14B  H  HCH3  0   0.224  19.2158  66.4864   7.0884
 M7R  H15   H  HCH2  0   0.263  14.7703  66.9071  11.6299
 M7R  H15A  H  HCH2  0   0.259  14.5170  67.6092  13.2158
 M7R  H17   H  HCR6  0   0.255  13.6772  70.9272   8.8926
 M7R  H19   H  HCR6  0   0.255  14.5693  72.9324   7.8579
 M7R  H22   H  HCR6  0   0.256  17.4520  70.2314  10.7993
 M7R  H24   H  H     0   0.229  18.9739  72.8726   7.5339
 M7R  H24A  H  H     0   0.228  17.7508  72.8422   6.2752
 M7R  H25   H  H     0   0.228  17.1031  75.2144   9.8060
 M7R  H25A  H  H     0   0.229  18.5923  74.3009   9.6429
 M7R  H26   H  HCH2  0   0.228  15.6309  74.2044   6.5110
 M7R  H26A  H  HCH2  0   0.229  15.3476  75.1575   7.9604
 M7R  H27   H  H     0   0.224  19.6481  74.3139   5.6419
 M7R  H28   H  H     0   0.225  19.0051  76.6729   9.1667
 M7R  H29   H  HCR6  0   0.224  16.0379  76.5884   6.0737
 M7R  H30   H  H     0   0.222  20.3461  74.9812   7.9341
 M7R  H30A  H  H     0   0.223  20.0759  76.4024   6.9356
 M7R  H31   H  H     0   0.222  18.3234  76.3610   5.1051
 M7R  H31A  H  H     0   0.222  17.3732  74.9088   4.8237
 M7R  H32   H  H     0   0.222  16.7350  77.2831   8.3549
 M7R  H32A  H  H     0   0.222  17.9530  77.7476   7.1757
 M7R  H51   H  HCR6  0   0.248  17.5088  69.6956  19.2831
 M7R  H52   H  HCR6  0   0.254  18.5962  71.6145  20.3748
 M7R  H53   H  HCR6  0   0.254  20.3642  72.8818  19.1936
 M7R  H54   H  HCR6  0   0.254  21.0274  72.2101  16.9013
 M7R  H55   H  HCR6  0   0.247  19.9374  70.2924  15.8121
 M7R  H99   H  HCR6  0   0.249  18.3589  72.1975   9.7263
 M7R  HN99  H  HNH1  0   0.400  15.9221  69.5490  12.2486

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    double    1.206  0.020  1.206
 M7R  C1   C2    single    1.511  0.020  1.511
 M7R  C1   O2    single    1.329  0.020  1.329
 M7R  C2   C3    single    1.536  0.020  1.536
 M7R  C2   C5    single    1.542  0.020  1.542
 M7R  C3   C4    single    1.504  0.020  1.504
 M7R  O3   C9    single    1.344  0.020  1.344
 M7R  O3   C12   single    1.418  0.020  1.418
 M7R  C4   C51   aromatic  1.392  0.020  1.392
 M7R  C4   C55   aromatic  1.394  0.020  1.394
 M7R  C5   C6    single    1.503  0.020  1.503
 M7R  C6   C7    aromatic  1.394  0.020  1.394
 M7R  C6   C11   aromatic  1.388  0.020  1.388
 M7R  C7   C8    aromatic  1.386  0.020  1.386
 M7R  C8   C9    aromatic  1.403  0.020  1.403
 M7R  C8   C15   single    1.505  0.020  1.505
 M7R  C9   C10   aromatic  1.392  0.020  1.392
 M7R  C10  C11   aromatic  1.389  0.020  1.389
 M7R  C12  C13   single    1.514  0.020  1.514
 M7R  C13  C14   single    1.523  0.020  1.523
 M7R  C15  N99   single    1.448  0.020  1.448
 M7R  C17  C19   aromatic  1.388  0.020  1.388
 M7R  C17  C87   aromatic  1.389  0.020  1.389
 M7R  C19  C98   aromatic  1.395  0.020  1.395
 M7R  C22  C87   aromatic  1.393  0.020  1.393
 M7R  C22  C99   aromatic  1.384  0.020  1.384
 M7R  C23  C24   single    1.543  0.020  1.543
 M7R  C23  C25   single    1.542  0.020  1.542
 M7R  C23  C26   single    1.536  0.020  1.536
 M7R  C23  C98   single    1.518  0.020  1.518
 M7R  C24  C27   single    1.531  0.020  1.531
 M7R  C25  C28   single    1.529  0.020  1.529
 M7R  C26  C29   single    1.530  0.020  1.530
 M7R  C27  C30   single    1.531  0.020  1.531
 M7R  C27  C31   single    1.530  0.020  1.530
 M7R  C28  C30   single    1.530  0.020  1.530
 M7R  C28  C32   single    1.528  0.020  1.528
 M7R  C29  C31   single    1.530  0.020  1.530
 M7R  C29  C32   single    1.529  0.020  1.529
 M7R  C51  C52   aromatic  1.390  0.020  1.390
 M7R  C52  C53   aromatic  1.388  0.020  1.388
 M7R  C53  C54   aromatic  1.390  0.020  1.390
 M7R  C54  C55   aromatic  1.387  0.020  1.387
 M7R  C87  C97   single    1.492  0.020  1.492
 M7R  C97  N99   single    1.344  0.020  1.344
 M7R  C97  O99   double    1.224  0.020  1.224
 M7R  C98  C99   aromatic  1.397  0.020  1.397
 M7R  C2   H2    single    0.970  0.020  1.090
 M7R  O2   HO2   single    0.850  0.020  0.980
 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    112.22  3.000
 M7R  O2    C1   O1    123.00  3.000
 M7R  C2    C1   O1    124.77  3.000
 M7R  H2    C2   C5    108.57  3.000
 M7R  H2    C2   C3    108.72  3.000
 M7R  C5    C2   C3    111.99  3.000
 M7R  H2    C2   C1    106.13  3.000
 M7R  C5    C2   C1    110.33  3.000
 M7R  C3    C2   C1    110.88  3.000
 M7R  HO2   O2   C1    110.19  3.000
 M7R  H3A   C3   H3    106.59  3.000
 M7R  H3A   C3   C4    110.47  3.000
 M7R  H3    C3   C4    109.47  3.000
 M7R  H3A   C3   C2    109.68  3.000
 M7R  H3    C3   C2    107.84  3.000
 M7R  C4    C3   C2    112.58  3.000
 M7R  C12   O3   C9    119.50  3.000
 M7R  C55   C4   C51   118.50  3.000
 M7R  C55   C4   C3    120.20  3.000
 M7R  C51   C4   C3    121.28  3.000
 M7R  H5A   C5   H5    106.97  3.000
 M7R  H5A   C5   C6    109.86  3.000
 M7R  H5    C5   C6    109.18  3.000
 M7R  H5A   C5   C2    109.55  3.000
 M7R  H5    C5   C2    108.89  3.000
 M7R  C6    C5   C2    112.23  3.000
 M7R  C11   C6   C7    117.62  3.000
 M7R  C11   C6   C5    120.96  3.000
 M7R  C7    C6   C5    121.41  3.000
 M7R  H7    C7   C8    118.41  3.000
 M7R  H7    C7   C6    119.24  3.000
 M7R  C8    C7   C6    122.35  3.000
 M7R  C15   C8   C9    120.41  3.000
 M7R  C15   C8   C7    120.67  3.000
 M7R  C9    C8   C7    118.90  3.000
 M7R  C10   C9   C8    119.64  3.000
 M7R  C10   C9   O3    124.25  3.000
 M7R  C8    C9   O3    116.11  3.000
 M7R  H10   C10  C11   118.92  3.000
 M7R  H10   C10  C9    121.13  3.000
 M7R  C11   C10  C9    119.95  3.000
 M7R  H11   C11  C10   118.74  3.000
 M7R  H11   C11  C6    119.72  3.000
 M7R  C10   C11  C6    121.54  3.000
 M7R  H12A  C12  H12   107.39  3.000
 M7R  H12A  C12  C13   110.45  3.000
 M7R  H12   C12  C13   110.10  3.000
 M7R  H12A  C12  O3    110.32  3.000
 M7R  H12   C12  O3    110.19  3.000
 M7R  C13   C12  O3    108.39  3.000
 M7R  H13A  C13  H13   106.86  3.000
 M7R  H13A  C13  C14   109.88  3.000
 M7R  H13   C13  C14   110.04  3.000
 M7R  H13A  C13  C12   109.22  3.000
 M7R  H13   C13  C12   109.61  3.000
 M7R  C14   C13  C12   111.13  3.000
 M7R  H14B  C14  H14A  107.68  3.000
 M7R  H14B  C14  H14   107.57  3.000
 M7R  H14A  C14  H14   107.59  3.000
 M7R  H14B  C14  C13   111.55  3.000
 M7R  H14A  C14  C13   111.33  3.000
 M7R  H14   C14  C13   110.92  3.000
 M7R  H15A  C15  H15   106.86  3.000
 M7R  H15A  C15  N99   110.51  3.000
 M7R  H15   C15  N99   107.98  3.000
 M7R  H15A  C15  C8    109.34  3.000
 M7R  H15   C15  C8    111.45  3.000
 M7R  N99   C15  C8    110.63  3.000
 M7R  H17   C17  C87   119.96  3.000
 M7R  H17   C17  C19   119.36  3.000
 M7R  C87   C17  C19   120.68  3.000
 M7R  H19   C19  C98   120.53  3.000
 M7R  H19   C19  C17   118.02  3.000
 M7R  C98   C19  C17   121.45  3.000
 M7R  H22   C22  C99   118.82  3.000
 M7R  H22   C22  C87   120.64  3.000
 M7R  C99   C22  C87   120.51  3.000
 M7R  C98   C23  C26   112.80  3.000
 M7R  C98   C23  C25   110.41  3.000
 M7R  C26   C23  C25   107.99  3.000
 M7R  C98   C23  C24   109.01  3.000
 M7R  C26   C23  C24   108.00  3.000
 M7R  C25   C23  C24   108.52  3.000
 M7R  H24A  C24  H24   106.53  3.000
 M7R  H24A  C24  C27   110.34  3.000
 M7R  H24   C24  C27   109.98  3.000
 M7R  H24A  C24  C23   109.34  3.000
 M7R  H24   C24  C23   109.90  3.000
 M7R  C27   C24  C23   110.67  3.000
 M7R  H25A  C25  H25   106.58  3.000
 M7R  H25A  C25  C28   109.11  3.000
 M7R  H25   C25  C28   110.24  3.000
 M7R  H25A  C25  C23   110.48  3.000
 M7R  H25   C25  C23   109.60  3.000
 M7R  C28   C25  C23   110.74  3.000
 M7R  H26A  C26  H26   106.73  3.000
 M7R  H26A  C26  C29   109.84  3.000
 M7R  H26   C26  C29   108.98  3.000
 M7R  H26A  C26  C23   110.15  3.000
 M7R  H26   C26  C23   110.18  3.000
 M7R  C29   C26  C23   110.86  3.000
 M7R  H27   C27  C31   109.86  3.000
 M7R  H27   C27  C30   109.71  3.000
 M7R  C31   C27  C30   109.37  3.000
 M7R  H27   C27  C24   108.91  3.000
 M7R  C31   C27  C24   109.58  3.000
 M7R  C30   C27  C24   109.40  3.000
 M7R  H28   C28  C32   109.77  3.000
 M7R  H28   C28  C30   109.58  3.000
 M7R  C32   C28  C30   109.37  3.000
 M7R  H28   C28  C25   108.93  3.000
 M7R  C32   C28  C25   109.61  3.000
 M7R  C30   C28  C25   109.56  3.000
 M7R  H29   C29  C32   109.70  3.000
 M7R  H29   C29  C31   109.58  3.000
 M7R  C32   C29  C31   109.40  3.000
 M7R  H29   C29  C26   108.79  3.000
 M7R  C32   C29  C26   109.92  3.000
 M7R  C31   C29  C26   109.43  3.000
 M7R  H30A  C30  H30   106.77  3.000
 M7R  H30A  C30  C28   109.92  3.000
 M7R  H30   C30  C28   110.30  3.000
 M7R  H30A  C30  C27   110.04  3.000
 M7R  H30   C30  C27   110.25  3.000
 M7R  C28   C30  C27   109.53  3.000
 M7R  H31A  C31  H31   106.80  3.000
 M7R  H31A  C31  C29   110.29  3.000
 M7R  H31   C31  C29   110.01  3.000
 M7R  H31A  C31  C27   110.29  3.000
 M7R  H31   C31  C27   110.15  3.000
 M7R  C29   C31  C27   109.28  3.000
 M7R  H32A  C32  H32   106.78  3.000
 M7R  H32A  C32  C29   110.01  3.000
 M7R  H32   C32  C29   110.37  3.000
 M7R  H32A  C32  C28   110.11  3.000
 M7R  H32   C32  C28   110.39  3.000
 M7R  C29   C32  C28   109.17  3.000
 M7R  H51   C51  C52   119.56  3.000
 M7R  H51   C51  C4    119.63  3.000
 M7R  C52   C51  C4    120.80  3.000
 M7R  H52   C52  C53   120.10  3.000
 M7R  H52   C52  C51   119.72  3.000
 M7R  C53   C52  C51   120.18  3.000
 M7R  H53   C53  C54   120.27  3.000
 M7R  H53   C53  C52   120.20  3.000
 M7R  C54   C53  C52   119.52  3.000
 M7R  H54   C54  C55   119.77  3.000
 M7R  H54   C54  C53   120.13  3.000
 M7R  C55   C54  C53   120.09  3.000
 M7R  H55   C55  C54   119.59  3.000
 M7R  H55   C55  C4    119.51  3.000
 M7R  C54   C55  C4    120.91  3.000
 M7R  C97   C87  C22   121.76  3.000
 M7R  C97   C87  C17   119.63  3.000
 M7R  C22   C87  C17   118.47  3.000
 M7R  O99   C97  N99   123.54  3.000
 M7R  O99   C97  C87   121.07  3.000
 M7R  N99   C97  C87   115.39  3.000
 M7R  C99   C98  C23   119.77  3.000
 M7R  C99   C98  C19   117.19  3.000
 M7R  C23   C98  C19   123.01  3.000
 M7R  H99   C99  C98   120.18  3.000
 M7R  H99   C99  C22   118.15  3.000
 M7R  C98   C99  C22   121.67  3.000
 M7R  HN99  N99  C97   118.45  3.000
 M7R  HN99  N99  C15   116.51  3.000
 M7R  C97   N99  C15   123.92  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_44  HN99  N99  C97  C87     0.00   0.0  0
 M7R  CONST_46  HO2   O2   C1   O1      0.00   0.0  0
 M7R  Var_01    C24   C23  C98  C19  -111.58  30.0  1
 M7R  Var_02    C28   C25  C23  C24    58.09  30.0  1
 M7R  Var_03    C29   C26  C23  C24   -58.83  30.0  3
 M7R  Var_04    C27   C24  C23  C25   -58.24  30.0  1
 M7R  Var_05    C51   C4   C3   C2   -103.93  30.0  2
 M7R  Var_06    C7    C6   C5   C2    -97.19  30.0  2
 M7R  Var_07    N99   C15  C8   C7    116.63  30.0  2
 M7R  Var_08    N99   C97  C87  C17  -145.96  30.0  2
 M7R  Var_09    C97   N99  C15  C8    124.29  30.0  3
 M7R  Var_10    C13   C12  O3   C9   -173.24  30.0  3
 M7R  Var_11    C14   C13  C12  O3   -179.99  30.0  3
 M7R  Var_12    H14   C14  C13  C12  -178.98  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
 M7R  plan-5  HO2   0.020

