# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 10:49:06 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: 5'-O-[(R)-hydroxy({(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(C)c2COC(=O)c2c(O)c1CCO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
#
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
 MYD  MYD  5'-O-[(R)-hydroxy({(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]adenosine  ligand  72  43  .  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_MYD
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
 MYD  C53   C  CH3   0  -0.438   98.8581   91.2819  51.3261
 MYD  O51   O  O2    0  -0.489   97.9412   90.3548  51.8969
 MYD  C46   C  CR6   0   0.301   96.8680   90.0062  51.1432
 MYD  C47   C  CR6   0  -0.047   97.0506   89.0853  50.0998
 MYD  C52   C  CH3   0  -0.751   98.3840   88.4935  49.7492
 MYD  C48   C  CR56  0   0.021   95.9051   88.7259  49.4206
 MYD  C49   C  CH2   0  -0.194   95.7392   87.7849  48.2726
 MYD  O50   O  O     0  -0.464   94.3359   87.7784  48.0161
 MYD  C42   C  CR5   0   0.566   93.6721   88.5889  48.8646
 MYD  O43   O  O     0  -0.431   92.4770   88.7115  48.8026
 MYD  C41   C  CR56  0  -0.186   94.6520   89.1977  49.7585
 MYD  C40   C  CR6   0   0.297   94.4818   90.0936  50.8061
 MYD  O31   O  OH1   0  -0.599   93.2363   90.4922  51.0929
 MYD  C39   C  CR6   0  -0.092   95.6141   90.5302  51.4984
 MYD  C38   C  CH2   0  -0.589   95.4854   91.5769  52.5722
 MYD  C37   C  CH2   0  -0.171   95.1633   92.9633  52.0268
 MYD  O36   O  O2    0  -0.582   96.1683   93.3759  51.0956
 MYD  P35   P  P     0   1.399   95.8296   93.6003  49.5523
 MYD  O45   O  OH1   0  -0.736   95.0126   94.9840  49.5829
 MYD  O30   O  O     0  -0.675   95.1431   92.5017  48.8381
 MYD  C34   C  CH2   0  -1.050   97.4691   93.9851  48.8970
 MYD  P33   P  P     0   1.395   98.4633   95.2272  49.7584
 MYD  O44   O  OH1   0  -0.746   99.6712   95.3931  48.7126
 MYD  O29   O  O     0  -0.675   98.8504   94.9201  51.1504
 MYD  O32   O  O2    0  -0.584   97.6341   96.5970  49.7038
 MYD  C28   C  CH2   0  -0.179   97.2614   97.2437  48.4891
 MYD  C27   C  CH1   0  -0.004   96.9903   98.6965  48.7866
 MYD  O24   O  O2    0  -0.493   98.1549   99.3158  49.3263
 MYD  C26   C  CH1   0   0.005   96.6513   99.4994  47.5311
 MYD  O25   O  OH1   0  -0.654   95.2953   99.3818  47.2397
 MYD  C22   C  CH1   0  -0.064   97.1380  100.8977  47.9188
 MYD  O21   O  OH1   0  -0.656   96.1786  101.4760  48.7552
 MYD  C23   C  CH1   0   0.164   98.4020  100.5432  48.7144
 MYD  N20   N  NR5   0  -0.538   99.5743  100.4185  47.8523
 MYD  C16   C  CR15  0   0.112  100.3168   99.3039  47.5721
 MYD  N15   N  N     0  -0.449  101.3389   99.5441  46.8034
 MYD  C14   C  CR56  0  -0.002  101.2793  100.8918  46.5686
 MYD  C19   C  CR56  0   0.486  100.1923  101.4555  47.2174
 MYD  N18   N  N     0  -0.457   99.8440  102.7414  47.2158
 MYD  C17   C  CR16  0   0.039  100.6775  103.4691  46.4929
 MYD  N12   N  N     0  -0.474  101.7509  103.0698  45.8155
 MYD  C13   C  CR6   0   0.459  102.0883  101.7754  45.8293
 MYD  N11   N  NH2   0  -0.816  103.1653  101.3732  45.1547
 MYD  H531  H  HCH3  0   0.244   99.7703   91.2327  51.9171
 MYD  H532  H  HCH3  0   0.223   99.1038   91.0331  50.2908
 MYD  H533  H  HCH3  0   0.244   98.4666   92.2983  51.3656
 MYD  H521  H  HCH3  0   0.250   98.2770   87.4555  49.4318
 MYD  H522  H  HCH3  0   0.254   98.8613   89.0308  48.9271
 MYD  H523  H  HCH3  0   0.259   99.0706   88.5060  50.5930
 MYD  H491  H  HCH2  0   0.272   96.2653   88.1161  47.3745
 MYD  H492  H  HCH2  0   0.268   96.0649   86.7681  48.5051
 MYD  H31   H  HOH1  0   0.485   93.2005   90.9837  51.9213
 MYD  H381  H  HCH2  0   0.269   94.6994   91.3220  53.2924
 MYD  H382  H  HCH2  0   0.289   96.4000   91.6247  53.1602
 MYD  H371  H  HCH2  0   0.228   94.1731   92.9880  51.5663
 MYD  H372  H  HCH2  0   0.269   95.1582   93.6881  52.8405
 MYD  H45   H  HOH1  0   0.497   94.3253   95.0426  48.9061
 MYD  H341  H  HCH2  0   0.334   98.0416   93.0536  48.8774
 MYD  H342  H  HCH2  0   0.341   97.3352   94.2744  47.8505
 MYD  H44   H  HOH1  0   0.500  100.4858   95.7339  49.1085
 MYD  H281  H  HCH2  0   0.236   98.0486   97.1498  47.7355
 MYD  H282  H  HCH2  0   0.252   96.3535   96.7902  48.0837
 MYD  H27   H  HCH1  0   0.261   96.1717   98.7786  49.5110
 MYD  H26   H  HCH1  0   0.239   97.2734   99.1495  46.6942
 MYD  H25   H  HOH1  0   0.464   95.1376   99.7189  46.3524
 MYD  H22   H  HCH1  0   0.271   97.3610  101.5243  47.0486
 MYD  H21   H  HOH1  0   0.461   96.4544  102.3737  48.9665
 MYD  H23   H  HCH1  0   0.288   98.6309  101.3012  49.4691
 MYD  H16   H  HCR5  0   0.275  100.0662   98.3344  47.9716
 MYD  H17   H  HCR6  0   0.252  100.4630  104.5313  46.4412
 MYD  H111  H  HNH2  0   0.404  103.7130  102.0330  44.6301
 MYD  H112  H  HNH2  0   0.412  103.4398  100.4070  45.1404

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
 MYD  C53  O51   single    1.423  0.020  1.423
 MYD  C53  H531  single    0.970  0.020  1.090
 MYD  C53  H532  single    0.970  0.020  1.090
 MYD  C53  H533  single    0.970  0.020  1.090
 MYD  O51  C46   single    1.357  0.020  1.357
 MYD  C46  C47   aromatic  1.404  0.020  1.404
 MYD  C46  C39   aromatic  1.405  0.020  1.405
 MYD  C47  C52   single    1.500  0.020  1.500
 MYD  C47  C48   aromatic  1.379  0.020  1.379
 MYD  C52  H521  single    0.970  0.020  1.090
 MYD  C52  H522  single    0.970  0.020  1.090
 MYD  C52  H523  single    0.970  0.020  1.090
 MYD  C48  C49   single    1.494  0.020  1.494
 MYD  C48  C41   aromatic  1.381  0.020  1.381
 MYD  C49  O50   single    1.427  0.020  1.427
 MYD  C49  H491  single    0.970  0.020  1.090
 MYD  C49  H492  single    0.970  0.020  1.090
 MYD  O50  C42   single    1.348  0.020  1.348
 MYD  C42  O43   double    1.203  0.020  1.203
 MYD  C42  C41   single    1.459  0.020  1.459
 MYD  C41  C40   aromatic  1.389  0.020  1.389
 MYD  C40  O31   single    1.339  0.020  1.339
 MYD  C40  C39   aromatic  1.397  0.020  1.397
 MYD  O31  H31   single    0.850  0.020  0.980
 MYD  C39  C38   single    1.505  0.020  1.505
 MYD  C38  C37   single    1.524  0.020  1.524
 MYD  C38  H381  single    0.970  0.020  1.090
 MYD  C38  H382  single    0.970  0.020  1.090
 MYD  C37  O36   single    1.431  0.020  1.431
 MYD  C37  H371  single    0.970  0.020  1.090
 MYD  C37  H372  single    0.970  0.020  1.090
 MYD  O36  P35   single    1.596  0.020  1.596
 MYD  P35  O45   single    1.607  0.020  1.607
 MYD  P35  O30   double    1.479  0.020  1.479
 MYD  P35  C34   single    1.807  0.020  1.807
 MYD  O45  H45   single    0.850  0.020  0.980
 MYD  C34  P33   single    1.809  0.020  1.809
 MYD  C34  H341  single    0.970  0.020  1.090
 MYD  C34  H342  single    0.970  0.020  1.090
 MYD  P33  O44   single    1.606  0.020  1.606
 MYD  P33  O29   double    1.477  0.020  1.477
 MYD  P33  O32   single    1.602  0.020  1.602
 MYD  O44  H44   single    0.850  0.020  0.980
 MYD  O32  C28   single    1.426  0.020  1.426
 MYD  C28  C27   single    1.508  0.020  1.508
 MYD  C28  H281  single    0.970  0.020  1.090
 MYD  C28  H282  single    0.970  0.020  1.090
 MYD  C27  O24   single    1.425  0.020  1.425
 MYD  C27  C26   single    1.528  0.020  1.528
 MYD  C27  H27   single    0.970  0.020  1.090
 MYD  O24  C23   single    1.394  0.020  1.394
 MYD  C26  O25   single    1.392  0.020  1.392
 MYD  C26  C22   single    1.530  0.020  1.530
 MYD  C26  H26   single    0.970  0.020  1.090
 MYD  O25  H25   single    0.850  0.020  0.980
 MYD  C22  O21   single    1.398  0.020  1.398
 MYD  C22  C23   single    1.535  0.020  1.535
 MYD  C22  H22   single    0.970  0.020  1.090
 MYD  O21  H21   single    0.850  0.020  0.980
 MYD  C23  N20   single    1.461  0.020  1.461
 MYD  C23  H23   single    0.970  0.020  1.090
 MYD  N20  C16   aromatic  1.368  0.020  1.368
 MYD  N20  C19   aromatic  1.364  0.020  1.364
 MYD  C16  N15   aromatic  1.301  0.020  1.301
 MYD  C16  H16   single    0.930  0.020  1.080
 MYD  N15  C14   aromatic  1.369  0.020  1.369
 MYD  C14  C19   aromatic  1.386  0.020  1.386
 MYD  C14  C13   aromatic  1.408  0.020  1.408
 MYD  C19  N18   aromatic  1.332  0.020  1.332
 MYD  N18  C17   aromatic  1.322  0.020  1.322
 MYD  C17  N12   aromatic  1.331  0.020  1.331
 MYD  C17  H17   single    0.930  0.020  1.080
 MYD  N12  C13   aromatic  1.338  0.020  1.338
 MYD  C13  N11   single    1.333  0.020  1.333
 MYD  N11  H111  single    0.860  0.020  1.020
 MYD  N11  H112  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
 MYD  H533  C53  H532  109.11  3.000
 MYD  H533  C53  H531  108.88  3.000
 MYD  H532  C53  H531  108.41  3.000
 MYD  H533  C53  O51   111.19  3.000
 MYD  H532  C53  O51   112.11  3.000
 MYD  H531  C53  O51   107.03  3.000
 MYD  C46   O51  C53   117.01  3.000
 MYD  C39   C46  C47   123.29  3.000
 MYD  C39   C46  O51   118.01  3.000
 MYD  C47   C46  O51   118.59  3.000
 MYD  C48   C47  C52   121.34  3.000
 MYD  C48   C47  C46   115.40  3.000
 MYD  C52   C47  C46   123.24  3.000
 MYD  H523  C52  H522  107.60  3.000
 MYD  H523  C52  H521  107.37  3.000
 MYD  H522  C52  H521  106.98  3.000
 MYD  H523  C52  C47   112.03  3.000
 MYD  H522  C52  C47   111.74  3.000
 MYD  H521  C52  C47   110.87  3.000
 MYD  C41   C48  C49   107.61  3.000
 MYD  C41   C48  C47   122.96  3.000
 MYD  C49   C48  C47   129.41  3.000
 MYD  H492  C49  H491  108.27  3.000
 MYD  H492  C49  O50   109.10  3.000
 MYD  H491  C49  O50   109.10  3.000
 MYD  H492  C49  C48   112.93  3.000
 MYD  H491  C49  C48   112.80  3.000
 MYD  O50   C49  C48   104.50  3.000
 MYD  C42   O50  C49   111.62  3.000
 MYD  C41   C42  O43   131.00  3.000
 MYD  C41   C42  O50   107.80  3.000
 MYD  O43   C42  O50   121.20  3.000
 MYD  C40   C41  C42   130.45  3.000
 MYD  C40   C41  C48   121.07  3.000
 MYD  C42   C41  C48   108.48  3.000
 MYD  C39   C40  O31   123.69  3.000
 MYD  C39   C40  C41   118.43  3.000
 MYD  O31   C40  C41   117.88  3.000
 MYD  H31   O31  C40   111.74  3.000
 MYD  C38   C39  C40   120.10  3.000
 MYD  C38   C39  C46   121.08  3.000
 MYD  C40   C39  C46   118.78  3.000
 MYD  H382  C38  H381  104.94  3.000
 MYD  H382  C38  C37   109.32  3.000
 MYD  H381  C38  C37   107.16  3.000
 MYD  H382  C38  C39   110.13  3.000
 MYD  H381  C38  C39   111.62  3.000
 MYD  C37   C38  C39   113.29  3.000
 MYD  H372  C37  H371  107.19  3.000
 MYD  H372  C37  O36   107.30  3.000
 MYD  H371  C37  O36   110.85  3.000
 MYD  H372  C37  C38   109.80  3.000
 MYD  H371  C37  C38   111.28  3.000
 MYD  O36   C37  C38   110.29  3.000
 MYD  P35   O36  C37   121.39  3.000
 MYD  C34   P35  O30   113.83  3.000
 MYD  C34   P35  O45   106.55  3.000
 MYD  O30   P35  O45   114.38  3.000
 MYD  C34   P35  O36   100.84  3.000
 MYD  O30   P35  O36   117.45  3.000
 MYD  O45   P35  O36   102.15  3.000
 MYD  H45   O45  P35   113.60  3.000
 MYD  H342  C34  H341  105.79  3.000
 MYD  H342  C34  P33   109.95  3.000
 MYD  H341  C34  P33   107.80  3.000
 MYD  H342  C34  P35   106.99  3.000
 MYD  H341  C34  P35   107.46  3.000
 MYD  P33   C34  P35   118.17  3.000
 MYD  O32   P33  O29   110.21  3.000
 MYD  O32   P33  O44   106.18  3.000
 MYD  O29   P33  O44   115.98  3.000
 MYD  O32   P33  C34   106.64  3.000
 MYD  O29   P33  C34   116.74  3.000
 MYD  O44   P33  C34   100.03  3.000
 MYD  H44   O44  P33   113.77  3.000
 MYD  C28   O32  P33   123.51  3.000
 MYD  H282  C28  H281  107.86  3.000
 MYD  H282  C28  C27   108.89  3.000
 MYD  H281  C28  C27   110.37  3.000
 MYD  H282  C28  O32   110.18  3.000
 MYD  H281  C28  O32   111.09  3.000
 MYD  C27   C28  O32   108.42  3.000
 MYD  H27   C27  C26   109.75  3.000
 MYD  H27   C27  O24   109.11  3.000
 MYD  C26   C27  O24   105.31  3.000
 MYD  H27   C27  C28   109.69  3.000
 MYD  C26   C27  C28   112.58  3.000
 MYD  O24   C27  C28   110.28  3.000
 MYD  C23   O24  C27   111.18  3.000
 MYD  H26   C26  C22   107.67  3.000
 MYD  H26   C26  O25   111.39  3.000
 MYD  C22   C26  O25   116.10  3.000
 MYD  H26   C26  C27   109.42  3.000
 MYD  C22   C26  C27   101.62  3.000
 MYD  O25   C26  C27   110.10  3.000
 MYD  H25   O25  C26   108.85  3.000
 MYD  H22   C22  C23   112.10  3.000
 MYD  H22   C22  O21   112.23  3.000
 MYD  C23   C22  O21   110.52  3.000
 MYD  H22   C22  C26   112.72  3.000
 MYD  C23   C22  C26   100.50  3.000
 MYD  O21   C22  C26   108.14  3.000
 MYD  H21   O21  C22   108.69  3.000
 MYD  H23   C23  N20   107.36  3.000
 MYD  H23   C23  C22   111.71  3.000
 MYD  N20   C23  C22   112.01  3.000
 MYD  H23   C23  O24   110.15  3.000
 MYD  N20   C23  O24   109.04  3.000
 MYD  C22   C23  O24   106.56  3.000
 MYD  C19   N20  C16   106.15  3.000
 MYD  C19   N20  C23   124.99  3.000
 MYD  C16   N20  C23   128.76  3.000
 MYD  H16   C16  N15   124.57  3.000
 MYD  H16   C16  N20   122.04  3.000
 MYD  N15   C16  N20   113.38  3.000
 MYD  C14   N15  C16   104.40  3.000
 MYD  C13   C14  C19   116.19  3.000
 MYD  C13   C14  N15   133.06  3.000
 MYD  C19   C14  N15   110.75  3.000
 MYD  N18   C19  C14   126.66  3.000
 MYD  N18   C19  N20   128.02  3.000
 MYD  C14   C19  N20   105.31  3.000
 MYD  C17   N18  C19   111.55  3.000
 MYD  H17   C17  N12   115.41  3.000
 MYD  H17   C17  N18   116.14  3.000
 MYD  N12   C17  N18   128.46  3.000
 MYD  C13   N12  C17   119.25  3.000
 MYD  N11   C13  N12   119.37  3.000
 MYD  N11   C13  C14   122.73  3.000
 MYD  N12   C13  C14   117.89  3.000
 MYD  H112  N11  H111  118.36  3.000
 MYD  H112  N11  C13   121.21  3.000
 MYD  H111  N11  C13   120.41  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
 MYD  CONST_01  C41   C48  C47  C46     0.00   0.0  0
 MYD  CONST_02  C41   C40  C39  C46     0.00   0.0  0
 MYD  CONST_03  C40   C39  C46  C47     0.00   0.0  0
 MYD  CONST_04  C40   C41  C48  C47     0.00   0.0  0
 MYD  CONST_05  C39   C46  C47  C48     0.00   0.0  0
 MYD  CONST_06  C39   C40  C41  C48     0.00   0.0  0
 MYD  CONST_07  C14   N15  C16  N20     0.00   0.0  0
 MYD  CONST_08  N15   C14  C19  N20     0.00   0.0  0
 MYD  CONST_09  C13   C14  C19  N20   180.00   0.0  0
 MYD  CONST_10  C17   N18  C19  N20   180.00   0.0  0
 MYD  CONST_11  C14   C19  N20  C16     0.00   0.0  0
 MYD  CONST_12  N18   C19  N20  C16   180.00   0.0  0
 MYD  CONST_13  C19   C14  N15  C16     0.00   0.0  0
 MYD  CONST_14  C13   C14  N15  C16   180.00   0.0  0
 MYD  CONST_15  C19   N20  C16  N15     0.00   0.0  0
 MYD  CONST_16  N18   C19  C14  N15   180.00   0.0  0
 MYD  CONST_17  N12   C13  C14  N15   180.00   0.0  0
 MYD  CONST_18  C17   N18  C19  C14     0.00   0.0  0
 MYD  CONST_19  C17   N12  C13  C14     0.00   0.0  0
 MYD  CONST_20  N12   C13  C14  C19     0.00   0.0  0
 MYD  CONST_21  N12   C17  N18  C19     0.00   0.0  0
 MYD  CONST_22  C13   C14  C19  N18     0.00   0.0  0
 MYD  CONST_23  C13   N12  C17  N18     0.00   0.0  0
 MYD  CONST_24  N15   C16  N20  C23   180.00   0.0  0
 MYD  CONST_25  C14   C19  N20  C23   180.00   0.0  0
 MYD  CONST_26  N18   C19  N20  C23     0.00   0.0  0
 MYD  CONST_27  C48   C47  C46  O51   180.00   0.0  0
 MYD  CONST_28  C40   C39  C46  O51   180.00   0.0  0
 MYD  CONST_29  O31   C40  C39  C46   180.00   0.0  0
 MYD  CONST_30  C38   C39  C46  C47   180.00   0.0  0
 MYD  CONST_31  C39   C46  C47  C52   180.00   0.0  0
 MYD  CONST_32  C49   C48  C47  C52     0.00   0.0  0
 MYD  CONST_33  C41   C48  C47  C52   180.00   0.0  0
 MYD  CONST_34  O31   C40  C41  C48   180.00   0.0  0
 MYD  CONST_35  O31   C40  C41  C42     0.00   0.0  0
 MYD  CONST_36  C38   C39  C40  C41   180.00   0.0  0
 MYD  CONST_37  N11   C13  C14  N15     0.00   0.0  0
 MYD  CONST_38  N11   C13  C14  C19   180.00   0.0  0
 MYD  CONST_39  N11   C13  N12  C17   180.00   0.0  0
 MYD  CONST_40  H16   C16  N20  C23     0.00   0.0  0
 MYD  CONST_41  H17   C17  N18  C19   180.00   0.0  0
 MYD  CONST_42  H111  N11  C13  C14   180.00   0.0  0
 MYD  CONST_43  H112  N11  C13  C14     0.00   0.0  0
 MYD  Var_01    O50   C49  C48  C47   178.32  30.0  1
 MYD  Var_02    O50   C42  C41  C48    -0.16  30.0  1
 MYD  Var_03    C41   C42  O50  C49     0.15  30.0  1
 MYD  Var_04    C47   C46  O51  C53    77.31  30.0  2
 MYD  Var_05    C37   C38  C39  C46   107.26  30.0  2
 MYD  Var_06    H521  C52  C47  C46   144.06  30.0  2
 MYD  Var_07    O36   C37  C38  C39   -57.66  30.0  3
 MYD  Var_08    C27   C28  O32  P33  -158.46  30.0  3
 MYD  Var_09    H531  C53  O51  C46  -164.32  30.0  3
 MYD  Var_10    O45   P35  O36  C37    73.95  30.0  3
 MYD  Var_11    P33   C34  P35  O36   -48.89  30.0  3
 MYD  Var_12    O44   P33  C34  P35  -171.31  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
 MYD  chir_03  C27  C28  O24  C26  negativ
 MYD  chir_04  C26  O25  C27  C22  positiv
 MYD  chir_05  C22  O21  C26  C23  positiv
 MYD  chir_06  C23  O24  N20  C22  negativ
 MYD  chir_07  P35  O45  O30  C34  both
 MYD  chir_08  P33  O29  O32  C34  both

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
 MYD  plan-1  O51   0.020
 MYD  plan-1  C46   0.020
 MYD  plan-1  C47   0.020
 MYD  plan-1  C52   0.020
 MYD  plan-1  C48   0.020
 MYD  plan-1  C49   0.020
 MYD  plan-1  C42   0.020
 MYD  plan-1  C41   0.020
 MYD  plan-1  C40   0.020
 MYD  plan-1  O31   0.020
 MYD  plan-1  C39   0.020
 MYD  plan-1  C38   0.020
 MYD  plan-2  C23   0.020
 MYD  plan-2  N20   0.020
 MYD  plan-2  C16   0.020
 MYD  plan-2  N15   0.020
 MYD  plan-2  C14   0.020
 MYD  plan-2  C19   0.020
 MYD  plan-2  N18   0.020
 MYD  plan-2  C17   0.020
 MYD  plan-2  N12   0.020
 MYD  plan-2  C13   0.020
 MYD  plan-2  N11   0.020
 MYD  plan-2  H16   0.020
 MYD  plan-2  H17   0.020
 MYD  plan-3  C13   0.020
 MYD  plan-3  N11   0.020
 MYD  plan-3  H111  0.020
 MYD  plan-3  H112  0.020
 MYD  plan-4  O50   0.020
 MYD  plan-4  C42   0.020
 MYD  plan-4  O43   0.020
 MYD  plan-4  C41   0.020

