# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:22:23 2022
#   Inital geometry file: a 203 line input string
#   Ligand name: (2R,3R,4R,5R)-2,5-bis(benzyloxy)-N-(2-chloro-6-fluorobenzyl)-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl
#
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
 MSC  MSC  '(2R,3R,4R,5R)-2,5-bis(benzyloxy)-N-(2-chloro-6-fluorobenzyl)-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)'  ligand  83  47  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MSC
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
 MSC  C01   C   CH1   0  -0.006  -0.6843   0.4548   0.0835
 MSC  O02   O   OH1   0  -0.657  -1.4096   1.4117  -0.6520
 MSC  C03   C   CH1   0  -0.071  -1.0988  -0.9638  -0.3322
 MSC  O04   O   O2    0  -0.485  -0.4004  -1.8604   0.4765
 MSC  C05   C   CH2   0  -0.203  -0.4642  -3.2036   0.0488
 MSC  C06   C   CR6   0   0.074   0.5558  -4.0030   0.8067
 MSC  C07   C   CR16  0  -0.307   0.2098  -5.2173   1.3884
 MSC  C08   C   CR16  0  -0.241   1.1579  -5.9753   2.0652
 MSC  C09   C   CR16  0  -0.263   2.4620  -5.5157   2.1778
 MSC  C10   C   CR16  0  -0.243   2.8131  -4.2979   1.6065
 MSC  C11   C   CR16  0  -0.287   1.8682  -3.5480   0.9226
 MSC  C12   C   C     0   0.529  -2.6090  -1.1060  -0.1124
 MSC  O13   O   O     0  -0.484  -3.0641  -1.2013   1.0153
 MSC  N14   N   NH1   0  -0.631  -3.3484  -1.1010  -1.2316
 MSC  C15   C   CR15  0  -0.139  -4.7849  -1.1021  -1.2421
 MSC  C16   C   CR56  0   0.107  -5.4238   0.1876  -1.6975
 MSC  C17   C   CR16  0  -0.333  -4.9980   1.4896  -1.5079
 MSC  C18   C   CR16  0  -0.262  -5.7894   2.5254  -1.9978
 MSC  C19   C   CR16  0  -0.256  -6.9808   2.2503  -2.6600
 MSC  C20   C   CR16  0  -0.338  -7.3987   0.9354  -2.8514
 MSC  C21   C   CR56  0   0.107  -6.6102  -0.0942  -2.3660
 MSC  C22   C   CH2   0  -0.525  -6.8196  -1.5822  -2.4313
 MSC  C23   C   CR15  0   0.015  -5.4082  -2.1398  -2.1934
 MSC  O24   O   OH1   0  -0.671  -4.6366  -2.1303  -3.3714
 MSC  C31   C   CH1   0  -0.042   0.8313   0.6554  -0.0254
 MSC  O32   O   OH1   0  -0.656   1.3130   0.3498  -1.3181
 MSC  C33   C   CH1   0  -0.047   1.2455   2.0922   0.3710
 MSC  O34   O   O2    0  -0.484   0.5165   2.4774   1.4915
 MSC  C35   C   CH2   0  -0.208   0.2775   3.8653   1.6127
 MSC  C36   C   CR6   0   0.075  -0.8650   4.0694   2.5647
 MSC  C37   C   CR16  0  -0.309  -0.6902   4.7720   3.7508
 MSC  C38   C   CR16  0  -0.241  -1.7545   4.9641   4.6249
 MSC  C39   C   CR16  0  -0.265  -3.0038   4.4442   4.3207
 MSC  C40   C   CR16  0  -0.241  -3.1859   3.7343   3.1383
 MSC  C41   C   CR16  0  -0.293  -2.1243   3.5494   2.2665
 MSC  C42   C   C     0   0.521   2.7524   2.1869   0.6761
 MSC  O43   O   O     0  -0.477   3.1498   2.5921   1.7544
 MSC  N44   N   NH1   0  -0.628   3.5662   1.8154  -0.3256
 MSC  C45   C   CH2   0  -0.344   5.0045   1.7264  -0.1977
 MSC  C46   C   CR6   0  -0.046   5.4975   0.3997  -0.7092
 MSC  C47   C   CR6   0   0.533   6.2007   0.2901  -1.9012
 MSC  C48   C   CR16  0  -0.397   6.6476  -0.9106  -2.4179
 MSC  C49   C   CR16  0  -0.255   6.3757  -2.0723  -1.7149
 MSC  C50   C   CR16  0  -0.219   5.6741  -2.0240  -0.5196
 MSC  C51   C   CR6   0  -0.077   5.2471  -0.7977  -0.0388
 MSC  CL    CL  CL    0  -0.095   4.3798  -0.7578   1.4597
 MSC  F     F   F     0  -0.306   6.4589   1.4084  -2.5943
 MSC  H011  H   HCH1  0   0.270  -0.9729   0.5912   1.1268
 MSC  H021  H   HOH1  0   0.447  -1.3434   1.2345  -1.5968
 MSC  H031  H   HCH1  0   0.238  -0.8506  -1.1248  -1.3939
 MSC  H051  H   HCH2  0   0.230  -1.4633  -3.6273   0.2097
 MSC  H052  H   HCH2  0   0.230  -0.2607  -3.2658  -1.0291
 MSC  H071  H   HCR6  0   0.254  -0.8108  -5.5743   1.3162
 MSC  H081  H   HCR6  0   0.257   0.8733  -6.9194   2.5111
 MSC  H091  H   HCR6  0   0.257   3.2012  -6.0989   2.7112
 MSC  H101  H   HCR6  0   0.250   3.8277  -3.9314   1.6990
 MSC  H111  H   HCR6  0   0.241   2.1554  -2.6028   0.4790
 MSC  H141  H   HNH1  0   0.400  -2.8816  -1.0408  -2.1229
 MSC  H151  H   HCR5  0   0.288  -5.1201  -1.3280  -0.2265
 MSC  H171  H   HCR6  0   0.252  -4.0626   1.7048  -1.0050
 MSC  H181  H   HCR6  0   0.253  -5.4720   3.5519  -1.8671
 MSC  H191  H   HCR6  0   0.253  -7.5847   3.0657  -3.0375
 MSC  H201  H   HCR6  0   0.249  -8.3213   0.7272  -3.3797
 MSC  H221  H   HCH2  0   0.262  -7.2555  -1.9295  -3.3704
 MSC  H222  H   HCH2  0   0.257  -7.4885  -1.9104  -1.6293
 MSC  H231  H   HCR5  0   0.233  -5.4287  -3.1361  -1.7386
 MSC  H241  H   HOH1  0   0.459  -5.0026  -2.7763  -3.9828
 MSC  H311  H   HCH1  0   0.267   1.3134  -0.0577   0.6475
 MSC  H321  H   HOH1  0   0.450   0.9305   0.9636  -1.9563
 MSC  H331  H   HCH1  0   0.243   1.0257   2.7536  -0.4828
 MSC  H351  H   HCH2  0   0.228   1.1679   4.3929   1.9698
 MSC  H352  H   HCH2  0   0.222   0.0211   4.2867   0.6317
 MSC  H371  H   HCR6  0   0.252   0.2860   5.1729   3.9971
 MSC  H381  H   HCR6  0   0.256  -1.6036   5.5161   5.5437
 MSC  H391  H   HCR6  0   0.256  -3.8343   4.5908   4.9991
 MSC  H401  H   HCR6  0   0.254  -4.1598   3.3280   2.8964
 MSC  H411  H   HCR6  0   0.257  -2.2730   3.0021   1.3431
 MSC  H441  H   HNH1  0   0.402   3.1468   1.4235  -1.1550
 MSC  H451  H   HCH2  0   0.276   5.4862   2.5443  -0.7327
 MSC  H452  H   HCH2  0   0.276   5.2685   1.8435   0.8528
 MSC  H481  H   HCR6  0   0.288   7.1943  -0.9315  -3.3510
 MSC  H491  H   HCR6  0   0.283   6.7116  -3.0253  -2.0993
 MSC  H501  H   HCR6  0   0.285   5.4664  -2.9315   0.0299

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
 MSC  C01  O02   single    1.408  0.020  1.408
 MSC  C01  C03   single    1.535  0.020  1.535
 MSC  C01  C31   single    1.533  0.020  1.533
 MSC  C01  H011  single    0.970  0.020  1.090
 MSC  O02  H021  single    0.850  0.020  0.980
 MSC  C03  O04   single    1.395  0.020  1.395
 MSC  C03  C12   single    1.533  0.020  1.533
 MSC  C03  H031  single    0.970  0.020  1.090
 MSC  O04  C05   single    1.411  0.020  1.411
 MSC  C05  C06   single    1.501  0.020  1.501
 MSC  C05  H051  single    0.970  0.020  1.090
 MSC  C05  H052  single    0.970  0.020  1.090
 MSC  C06  C07   aromatic  1.390  0.020  1.390
 MSC  C06  C11   aromatic  1.394  0.020  1.394
 MSC  C07  C08   aromatic  1.390  0.020  1.390
 MSC  C07  H071  single    0.930  0.020  1.080
 MSC  C08  C09   aromatic  1.387  0.020  1.387
 MSC  C08  H081  single    0.930  0.020  1.080
 MSC  C09  C10   aromatic  1.390  0.020  1.390
 MSC  C09  H091  single    0.930  0.020  1.080
 MSC  C10  C11   aromatic  1.387  0.020  1.387
 MSC  C10  H101  single    0.930  0.020  1.080
 MSC  C11  H111  single    0.930  0.020  1.080
 MSC  C12  O13   double    1.220  0.020  1.220
 MSC  C12  N14   single    1.341  0.020  1.341
 MSC  N14  C15   single    1.437  0.020  1.437
 MSC  N14  H141  single    0.860  0.020  1.020
 MSC  C15  C16   single    1.510  0.020  1.510
 MSC  C15  C23   single    1.540  0.020  1.540
 MSC  C15  H151  single    0.970  0.020  1.090
 MSC  C16  C17   aromatic  1.383  0.020  1.383
 MSC  C16  C21   aromatic  1.391  0.020  1.391
 MSC  C17  C18   aromatic  1.393  0.020  1.393
 MSC  C17  H171  single    0.930  0.020  1.080
 MSC  C18  C19   aromatic  1.391  0.020  1.391
 MSC  C18  H181  single    0.930  0.020  1.080
 MSC  C19  C20   aromatic  1.393  0.020  1.393
 MSC  C19  H191  single    0.930  0.020  1.080
 MSC  C20  C21   aromatic  1.385  0.020  1.385
 MSC  C20  H201  single    0.930  0.020  1.080
 MSC  C21  C22   single    1.504  0.020  1.504
 MSC  C22  C23   single    1.536  0.020  1.536
 MSC  C22  H221  single    0.970  0.020  1.090
 MSC  C22  H222  single    0.970  0.020  1.090
 MSC  C23  O24   single    1.408  0.020  1.408
 MSC  C23  H231  single    0.970  0.020  1.090
 MSC  O24  H241  single    0.850  0.020  0.980
 MSC  C31  O32   single    1.413  0.020  1.413
 MSC  C31  C33   single    1.547  0.020  1.547
 MSC  C31  H311  single    0.970  0.020  1.090
 MSC  O32  H321  single    0.850  0.020  0.980
 MSC  C33  O34   single    1.391  0.020  1.391
 MSC  C33  C42   single    1.540  0.020  1.540
 MSC  C33  H331  single    0.970  0.020  1.090
 MSC  O34  C35   single    1.413  0.020  1.413
 MSC  C35  C36   single    1.501  0.020  1.501
 MSC  C35  H351  single    0.970  0.020  1.090
 MSC  C35  H352  single    0.970  0.020  1.090
 MSC  C36  C37   aromatic  1.390  0.020  1.390
 MSC  C36  C41   aromatic  1.395  0.020  1.395
 MSC  C37  C38   aromatic  1.391  0.020  1.391
 MSC  C37  H371  single    0.930  0.020  1.080
 MSC  C38  C39   aromatic  1.387  0.020  1.387
 MSC  C38  H381  single    0.930  0.020  1.080
 MSC  C39  C40   aromatic  1.391  0.020  1.391
 MSC  C39  H391  single    0.930  0.020  1.080
 MSC  C40  C41   aromatic  1.386  0.020  1.386
 MSC  C40  H401  single    0.930  0.020  1.080
 MSC  C41  H411  single    0.930  0.020  1.080
 MSC  C42  O43   double    1.219  0.020  1.219
 MSC  C42  N44   single    1.343  0.020  1.343
 MSC  N44  C45   single    1.447  0.020  1.447
 MSC  N44  H441  single    0.860  0.020  1.020
 MSC  C45  C46   single    1.505  0.020  1.505
 MSC  C45  H451  single    0.970  0.020  1.090
 MSC  C45  H452  single    0.970  0.020  1.090
 MSC  C46  C47   aromatic  1.388  0.020  1.388
 MSC  C46  C51   aromatic  1.395  0.020  1.395
 MSC  C47  C48   aromatic  1.381  0.020  1.381
 MSC  C47  F     single    1.341  0.020  1.341
 MSC  C48  C49   aromatic  1.385  0.020  1.385
 MSC  C48  H481  single    0.930  0.020  1.080
 MSC  C49  C50   aromatic  1.387  0.020  1.387
 MSC  C49  H491  single    0.930  0.020  1.080
 MSC  C50  C51   aromatic  1.385  0.020  1.385
 MSC  C50  H501  single    0.930  0.020  1.080
 MSC  C51  CL    single    1.732  0.020  1.732

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
 MSC  H011  C01  C31   108.25  3.000
 MSC  H011  C01  C03   107.64  3.000
 MSC  C31   C01  C03   111.64  3.000
 MSC  H011  C01  O02   106.16  3.000
 MSC  C31   C01  O02   112.53  3.000
 MSC  C03   C01  O02   110.33  3.000
 MSC  H021  O02  C01   110.60  3.000
 MSC  H031  C03  C12   110.27  3.000
 MSC  H031  C03  O04   110.59  3.000
 MSC  C12   C03  O04   110.52  3.000
 MSC  H031  C03  C01   109.58  3.000
 MSC  C12   C03  C01   108.24  3.000
 MSC  O04   C03  C01   107.56  3.000
 MSC  C05   O04  C03   114.43  3.000
 MSC  H052  C05  H051  106.90  3.000
 MSC  H052  C05  C06   109.83  3.000
 MSC  H051  C05  C06   109.82  3.000
 MSC  H052  C05  O04   110.05  3.000
 MSC  H051  C05  O04   111.37  3.000
 MSC  C06   C05  O04   108.85  3.000
 MSC  C11   C06  C07   118.99  3.000
 MSC  C11   C06  C05   120.52  3.000
 MSC  C07   C06  C05   120.48  3.000
 MSC  H071  C07  C08   119.68  3.000
 MSC  H071  C07  C06   119.63  3.000
 MSC  C08   C07  C06   120.69  3.000
 MSC  H081  C08  C09   120.19  3.000
 MSC  H081  C08  C07   119.81  3.000
 MSC  C09   C08  C07   120.00  3.000
 MSC  H091  C09  C10   120.14  3.000
 MSC  H091  C09  C08   120.24  3.000
 MSC  C10   C09  C08   119.62  3.000
 MSC  H101  C10  C11   119.85  3.000
 MSC  H101  C10  C09   119.87  3.000
 MSC  C11   C10  C09   120.28  3.000
 MSC  H111  C11  C10   119.56  3.000
 MSC  H111  C11  C06   120.03  3.000
 MSC  C10   C11  C06   120.41  3.000
 MSC  N14   C12  O13   124.47  3.000
 MSC  N14   C12  C03   115.03  3.000
 MSC  O13   C12  C03   120.50  3.000
 MSC  H141  N14  C15   117.17  3.000
 MSC  H141  N14  C12   118.87  3.000
 MSC  C15   N14  C12   123.87  3.000
 MSC  H151  C15  C23   108.10  3.000
 MSC  H151  C15  C16   109.09  3.000
 MSC  C23   C15  C16   102.60  3.000
 MSC  H151  C15  N14   107.46  3.000
 MSC  C23   C15  N14   114.20  3.000
 MSC  C16   C15  N14   115.13  3.000
 MSC  C21   C16  C17   121.29  3.000
 MSC  C21   C16  C15   109.45  3.000
 MSC  C17   C16  C15   129.25  3.000
 MSC  H171  C17  C18   120.41  3.000
 MSC  H171  C17  C16   121.09  3.000
 MSC  C18   C17  C16   118.49  3.000
 MSC  H181  C18  C19   119.76  3.000
 MSC  H181  C18  C17   119.75  3.000
 MSC  C19   C18  C17   120.49  3.000
 MSC  H191  C19  C20   119.71  3.000
 MSC  H191  C19  C18   119.67  3.000
 MSC  C20   C19  C18   120.61  3.000
 MSC  H201  C20  C21   120.86  3.000
 MSC  H201  C20  C19   120.27  3.000
 MSC  C21   C20  C19   118.87  3.000
 MSC  C22   C21  C20   129.88  3.000
 MSC  C22   C21  C16   109.88  3.000
 MSC  C20   C21  C16   120.24  3.000
 MSC  H222  C22  H221  106.90  3.000
 MSC  H222  C22  C23   109.82  3.000
 MSC  H221  C22  C23   112.62  3.000
 MSC  H222  C22  C21   110.48  3.000
 MSC  H221  C22  C21   114.05  3.000
 MSC  C23   C22  C21   102.97  3.000
 MSC  H231  C23  O24   111.32  3.000
 MSC  H231  C23  C22   112.16  3.000
 MSC  O24   C23  C22   111.80  3.000
 MSC  H231  C23  C15   111.36  3.000
 MSC  O24   C23  C15   106.89  3.000
 MSC  C22   C23  C15   102.89  3.000
 MSC  H241  O24  C23   108.59  3.000
 MSC  H311  C31  C33   109.29  3.000
 MSC  H311  C31  O32   105.77  3.000
 MSC  C33   C31  O32   110.12  3.000
 MSC  H311  C31  C01   107.88  3.000
 MSC  C33   C31  C01   111.60  3.000
 MSC  O32   C31  C01   111.95  3.000
 MSC  H321  O32  C31   109.42  3.000
 MSC  H331  C33  C42   108.15  3.000
 MSC  H331  C33  O34   110.69  3.000
 MSC  C42   C33  O34   109.64  3.000
 MSC  H331  C33  C31   107.79  3.000
 MSC  C42   C33  C31   111.70  3.000
 MSC  O34   C33  C31   108.86  3.000
 MSC  C35   O34  C33   115.44  3.000
 MSC  H352  C35  H351  107.24  3.000
 MSC  H352  C35  C36   109.68  3.000
 MSC  H351  C35  C36   110.28  3.000
 MSC  H352  C35  O34   109.86  3.000
 MSC  H351  C35  O34   111.32  3.000
 MSC  C36   C35  O34   108.46  3.000
 MSC  C41   C36  C37   118.99  3.000
 MSC  C41   C36  C35   120.06  3.000
 MSC  C37   C36  C35   120.95  3.000
 MSC  H371  C37  C38   119.70  3.000
 MSC  H371  C37  C36   119.63  3.000
 MSC  C38   C37  C36   120.67  3.000
 MSC  H381  C38  C39   120.19  3.000
 MSC  H381  C38  C37   119.83  3.000
 MSC  C39   C38  C37   119.98  3.000
 MSC  H391  C39  C40   120.09  3.000
 MSC  H391  C39  C38   120.19  3.000
 MSC  C40   C39  C38   119.72  3.000
 MSC  H401  C40  C41   119.89  3.000
 MSC  H401  C40  C39   119.95  3.000
 MSC  C41   C40  C39   120.16  3.000
 MSC  H411  C41  C40   119.88  3.000
 MSC  H411  C41  C36   119.63  3.000
 MSC  C40   C41  C36   120.48  3.000
 MSC  N44   C42  O43   123.67  3.000
 MSC  N44   C42  C33   115.34  3.000
 MSC  O43   C42  C33   120.98  3.000
 MSC  H441  N44  C45   117.53  3.000
 MSC  H441  N44  C42   117.96  3.000
 MSC  C45   N44  C42   123.60  3.000
 MSC  H452  C45  H451  106.60  3.000
 MSC  H452  C45  C46   110.07  3.000
 MSC  H451  C45  C46   110.49  3.000
 MSC  H452  C45  N44   108.63  3.000
 MSC  H451  C45  N44   110.48  3.000
 MSC  C46   C45  N44   110.48  3.000
 MSC  C51   C46  C47   115.84  3.000
 MSC  C51   C46  C45   122.32  3.000
 MSC  C47   C46  C45   121.82  3.000
 MSC  F     C47  C48   117.99  3.000
 MSC  F     C47  C46   118.40  3.000
 MSC  C48   C47  C46   123.61  3.000
 MSC  H481  C48  C49   121.40  3.000
 MSC  H481  C48  C47   120.19  3.000
 MSC  C49   C48  C47   118.41  3.000
 MSC  H491  C49  C50   119.62  3.000
 MSC  H491  C49  C48   119.87  3.000
 MSC  C50   C49  C48   120.51  3.000
 MSC  H501  C50  C51   120.52  3.000
 MSC  H501  C50  C49   120.40  3.000
 MSC  C51   C50  C49   119.08  3.000
 MSC  CL    C51  C50   118.38  3.000
 MSC  CL    C51  C46   119.07  3.000
 MSC  C50   C51  C46   122.55  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
 MSC  CONST_01  C09   C08  C07  C06    0.00   0.0  0
 MSC  CONST_02  C09   C10  C11  C06    0.00   0.0  0
 MSC  CONST_03  C10   C11  C06  C07    0.00   0.0  0
 MSC  CONST_04  C10   C09  C08  C07    0.00   0.0  0
 MSC  CONST_05  C11   C06  C07  C08    0.00   0.0  0
 MSC  CONST_06  C11   C10  C09  C08    0.00   0.0  0
 MSC  CONST_07  C19   C18  C17  C16    0.00   0.0  0
 MSC  CONST_08  C19   C20  C21  C16    0.00   0.0  0
 MSC  CONST_09  C20   C21  C16  C17    0.00   0.0  0
 MSC  CONST_10  C20   C19  C18  C17    0.00   0.0  0
 MSC  CONST_11  C21   C16  C17  C18    0.00   0.0  0
 MSC  CONST_12  C21   C20  C19  C18    0.00   0.0  0
 MSC  CONST_13  C39   C38  C37  C36    0.00   0.0  0
 MSC  CONST_14  C39   C40  C41  C36    0.00   0.0  0
 MSC  CONST_15  C40   C41  C36  C37    0.00   0.0  0
 MSC  CONST_16  C40   C39  C38  C37    0.00   0.0  0
 MSC  CONST_17  C41   C36  C37  C38    0.00   0.0  0
 MSC  CONST_18  C41   C40  C39  C38    0.00   0.0  0
 MSC  CONST_19  C49   C48  C47  C46    0.00   0.0  0
 MSC  CONST_20  C49   C50  C51  C46    0.00   0.0  0
 MSC  CONST_21  C50   C51  C46  C47    0.00   0.0  0
 MSC  CONST_22  C50   C49  C48  C47    0.00   0.0  0
 MSC  CONST_23  C51   C46  C47  C48    0.00   0.0  0
 MSC  CONST_24  C51   C50  C49  C48    0.00   0.0  0
 MSC  CONST_25  C08   C07  C06  C05  180.00   0.0  0
 MSC  CONST_26  C10   C11  C06  C05  180.00   0.0  0
 MSC  CONST_27  C38   C37  C36  C35  180.00   0.0  0
 MSC  CONST_28  C40   C41  C36  C35  180.00   0.0  0
 MSC  CONST_29  C48   C47  C46  C45  180.00   0.0  0
 MSC  CONST_30  C50   C51  C46  C45  180.00   0.0  0
 MSC  CONST_31  CL    C51  C46  C47  180.00   0.0  0
 MSC  CONST_32  F     C47  C48  C49  180.00   0.0  0
 MSC  CONST_33  CL    C51  C50  C49  180.00   0.0  0
 MSC  CONST_34  F     C47  C46  C51  180.00   0.0  0
 MSC  CONST_35  H081  C08  C07  C06  180.00   0.0  0
 MSC  CONST_36  H101  C10  C11  C06  180.00   0.0  0
 MSC  CONST_37  H111  C11  C06  C07  180.00   0.0  0
 MSC  CONST_38  H091  C09  C08  C07  180.00   0.0  0
 MSC  CONST_39  H071  C07  C08  C09  180.00   0.0  0
 MSC  CONST_40  H171  C17  C16  C15    0.00   0.0  0
 MSC  CONST_41  H181  C18  C17  C16  180.00   0.0  0
 MSC  CONST_42  H201  C20  C21  C16  180.00   0.0  0
 MSC  CONST_43  H191  C19  C18  C17  180.00   0.0  0
 MSC  CONST_44  H381  C38  C37  C36  180.00   0.0  0
 MSC  CONST_45  H401  C40  C41  C36  180.00   0.0  0
 MSC  CONST_46  H411  C41  C36  C37  180.00   0.0  0
 MSC  CONST_47  H391  C39  C38  C37  180.00   0.0  0
 MSC  CONST_48  H371  C37  C38  C39  180.00   0.0  0
 MSC  CONST_49  H481  C48  C47  C46  180.00   0.0  0
 MSC  CONST_50  H501  C50  C51  C46  180.00   0.0  0
 MSC  CONST_51  H491  C49  C48  C47  180.00   0.0  0
 MSC  CONST_52  C15   N14  C12  C03  180.00   0.0  0
 MSC  CONST_53  C15   N14  C12  O13    0.00   0.0  0
 MSC  CONST_54  C45   N44  C42  C33  180.00   0.0  0
 MSC  CONST_55  C45   N44  C42  O43    0.00   0.0  0
 MSC  CONST_56  H141  N14  C12  C03    0.00   0.0  0
 MSC  CONST_57  H441  N44  C42  C33    0.00   0.0  0
 MSC  Var_01    C23   C22  C21  C16  -20.00  30.0  1
 MSC  Var_02    C07   C06  C05  O04  132.60  30.0  2
 MSC  Var_03    C37   C36  C35  O34  118.29  30.0  2
 MSC  Var_04    C47   C46  C45  N44  108.15  30.0  2
 MSC  Var_05    C06   C05  O04  C03  167.59  30.0  3
 MSC  Var_06    C36   C35  O34  C33  161.28  30.0  3
 MSC  Var_07    C46   C45  N44  C42  130.06  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
 MSC  chir_01  C01  O02  C03  C31  negativ
 MSC  chir_02  C03  O04  C01  C12  positiv
 MSC  chir_03  C15  N14  C16  C23  negativ
 MSC  chir_04  C23  O24  C15  C22  negativ
 MSC  chir_05  C31  O32  C01  C33  positiv
 MSC  chir_06  C33  O34  C31  C42  positiv

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
 MSC  plan-1  C05   0.020
 MSC  plan-1  C06   0.020
 MSC  plan-1  C07   0.020
 MSC  plan-1  C08   0.020
 MSC  plan-1  C09   0.020
 MSC  plan-1  C10   0.020
 MSC  plan-1  C11   0.020
 MSC  plan-1  H071  0.020
 MSC  plan-1  H081  0.020
 MSC  plan-1  H091  0.020
 MSC  plan-1  H101  0.020
 MSC  plan-1  H111  0.020
 MSC  plan-2  C35   0.020
 MSC  plan-2  C36   0.020
 MSC  plan-2  C37   0.020
 MSC  plan-2  C38   0.020
 MSC  plan-2  C39   0.020
 MSC  plan-2  C40   0.020
 MSC  plan-2  C41   0.020
 MSC  plan-2  H371  0.020
 MSC  plan-2  H381  0.020
 MSC  plan-2  H391  0.020
 MSC  plan-2  H401  0.020
 MSC  plan-2  H411  0.020
 MSC  plan-3  C15   0.020
 MSC  plan-3  C16   0.020
 MSC  plan-3  C17   0.020
 MSC  plan-3  C18   0.020
 MSC  plan-3  C19   0.020
 MSC  plan-3  C20   0.020
 MSC  plan-3  C21   0.020
 MSC  plan-3  C22   0.020
 MSC  plan-3  H171  0.020
 MSC  plan-3  H181  0.020
 MSC  plan-3  H191  0.020
 MSC  plan-3  H201  0.020
 MSC  plan-4  C45   0.020
 MSC  plan-4  C46   0.020
 MSC  plan-4  C47   0.020
 MSC  plan-4  C48   0.020
 MSC  plan-4  C49   0.020
 MSC  plan-4  C50   0.020
 MSC  plan-4  C51   0.020
 MSC  plan-4  CL    0.020
 MSC  plan-4  F     0.020
 MSC  plan-4  H481  0.020
 MSC  plan-4  H491  0.020
 MSC  plan-4  H501  0.020
 MSC  plan-5  C03   0.020
 MSC  plan-5  C12   0.020
 MSC  plan-5  O13   0.020
 MSC  plan-5  N14   0.020
 MSC  plan-5  C15   0.020
 MSC  plan-5  H141  0.020
 MSC  plan-6  C33   0.020
 MSC  plan-6  C42   0.020
 MSC  plan-6  O43   0.020
 MSC  plan-6  N44   0.020
 MSC  plan-6  C45   0.020
 MSC  plan-6  H441  0.020

