# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 13:09:28 2020
#   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  70  43  .  2021-08-14  2021-08-14  
;
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  -0.418   0.8462   3.0760  -4.3206
 MYD  O51   O  O2     0  -0.486   0.8003   1.6680  -4.5220
 MYD  C46   C  CR6    0   0.308  -0.4512   1.1551  -4.6585
 MYD  C47   C  CR6    0  -0.042  -1.0449   1.1748  -5.9267
 MYD  C52   C  CH3    0  -0.744  -0.3645   1.7562  -7.1296
 MYD  C48   C  CR56   0   0.016  -2.2981   0.6015  -5.9969
 MYD  C49   C  CH2    0  -0.195  -3.2100   0.4482  -7.1700
 MYD  O50   O  O      0  -0.463  -4.3594  -0.2120  -6.6432
 MYD  C42   C  CR5    0   0.568  -4.2314  -0.4585  -5.3241
 MYD  O43   O  O      0  -0.430  -5.1039  -1.0114  -4.7082
 MYD  C41   C  CR56   0  -0.202  -2.9300   0.0516  -4.8979
 MYD  C40   C  CR6    0   0.266  -2.3280   0.0327  -3.6407
 MYD  O31   O  OH1    0  -0.624  -2.9975  -0.5500  -2.6434
 MYD  C39   C  CR6    0  -0.129  -1.0530   0.5983  -3.5175
 MYD  C38   C  CH2    0  -0.548  -0.2767   0.5200  -2.2305
 MYD  C37   C  CH2    0  -0.103   0.6193  -0.7147  -2.2153
 MYD  O36   O  O2     0  -0.623   1.3584  -0.7185  -1.0195
 MYD  P35   P  P      0   1.281   2.3162  -2.0426  -0.6955
 MYD  O45   O  OP    -1  -0.820   3.4411  -2.0639  -1.6992
 MYD  O30   O  O      0  -0.806   1.4412  -3.2592  -0.5689
 MYD  C34   C  CH2    0  -1.015   2.9077  -1.4796   0.9363
 MYD  P33   P  P      0   1.289   3.3203  -2.8461   2.0676
 MYD  O44   O  OP    -1  -0.800   4.3530  -3.7256   1.4192
 MYD  O29   O  O      0  -0.791   2.0836  -3.4528   2.6818
 MYD  O32   O  O2     0  -0.625   4.1430  -2.0317   3.2736
 MYD  C28   C  CH2    0  -0.160   3.5638  -1.7448   4.5194
 MYD  C27   C  CH1    0  -0.028   3.3177  -0.2559   4.7048
 MYD  O24   O  O2     0  -0.487   2.4926   0.2665   3.6581
 MYD  C26   C  CH1    0  -0.034   2.5678   0.0311   5.9993
 MYD  O25   O  OH1    0  -0.669   2.8906   1.3253   6.4389
 MYD  C22   C  CH1    0  -0.054   1.1153  -0.0376   5.5186
 MYD  O21   O  OH1    0  -0.654   0.1964   0.6591   6.3053
 MYD  C23   C  CH1    0   0.221   1.2317   0.6226   4.1461
 MYD  N20   N  NR5    0  -0.546   0.2104   0.2192   3.2117
 MYD  C16   C  CR15   0   0.093  -0.0836  -1.0537   2.7876
 MYD  N15   N  N      0  -0.441  -1.0548  -1.0973   1.9259
 MYD  C14   C  CR56   0   0.025  -1.4212   0.2110   1.7539
 MYD  C19   C  CR56   0   0.494  -0.6398   1.0496   2.5403
 MYD  N18   N  N      0  -0.442  -0.7284   2.3721   2.6001
 MYD  C17   C  CR16   0   0.045  -1.6725   2.8460   1.8060
 MYD  N12   N  N      0  -0.451  -2.4954   2.1607   1.0132
 MYD  C13   C  CR6    0   0.430  -2.3944   0.8356   0.9712
 MYD  N11   N  NH2    0  -0.866  -3.2134   0.1374   0.1280
 MYD  H531  H  HCH3   0   0.247   1.8885   3.3412  -4.1590
 MYD  H532  H  HCH3   0   0.231   0.4736   3.6246  -5.1889
 MYD  H533  H  HCH3   0   0.227   0.2645   3.3735  -3.4443
 MYD  H521  H  HCH3   0   0.256   0.7117   1.5930  -7.1025
 MYD  H522  H  HCH3   0   0.251  -0.7430   1.3084  -8.0482
 MYD  H523  H  HCH3   0   0.253  -0.5292   2.8330  -7.2073
 MYD  H491  H  HCH2   0   0.272  -3.5127   1.4059  -7.5988
 MYD  H492  H  HCH2   0   0.271  -2.7785  -0.1631  -7.9661
 MYD  H31   H  HOH1   0   0.491  -2.7140  -0.2697  -1.7517
 MYD  H381  H  HCH2   0   0.259   0.3368   1.4110  -2.0940
 MYD  H382  H  HCH2   0   0.235  -0.9351   0.4871  -1.3611
 MYD  H371  H  HCH2   0   0.195  -0.0015  -1.6146  -2.3023
 MYD  H372  H  HCH2   0   0.201   1.2781  -0.6922  -3.0916
 MYD  H341  H  HCH2   0   0.253   3.7870  -0.8454   0.8011
 MYD  H342  H  HCH2   0   0.276   2.1435  -0.8593   1.3996
 MYD  H281  H  HCH2   0   0.206   2.6348  -2.3048   4.6641
 MYD  H282  H  HCH2   0   0.221   4.2524  -2.0634   5.3101
 MYD  H27   H  HCH1   0   0.254   4.2720   0.2790   4.6814
 MYD  H26   H  HCH1   0   0.250   2.7761  -0.7229   6.7703
 MYD  H25   H  HOH1   0   0.449   2.2003   1.6113   7.0484
 MYD  H22   H  HCH1   0   0.250   0.8294  -1.0908   5.4017
 MYD  H21   H  HOH1   0   0.469  -0.0937   0.0882   7.0239
 MYD  H23   H  HCH1   0   0.258   1.1324   1.7091   4.2451
 MYD  H16   H  HCR5   0   0.311   0.4895  -1.9143   3.1109
 MYD  H17   H  HCR6   0   0.258  -1.8003   3.9225   1.7985
 MYD  H111  H  HNH2   0   0.405  -4.0657   0.6211  -0.1198
 MYD  H112  H  HNH2   0   0.410  -3.3803  -0.8242   0.3905

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    1.359  0.020  1.359
 MYD  C46  C47   aromatic  1.400  0.020  1.400
 MYD  C46  C39   aromatic  1.405  0.020  1.405
 MYD  C47  C52   single    1.499  0.020  1.499
 MYD  C47  C48   aromatic  1.380  0.020  1.380
 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  1.382  0.020  1.382
 MYD  C49  O50   single    1.426  0.020  1.426
 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    1.461  0.020  1.461
 MYD  C41  C40   aromatic  1.394  0.020  1.394
 MYD  C40  O31   single    1.335  0.020  1.335
 MYD  C40  C39   aromatic  1.400  0.020  1.400
 MYD  O31  H31   single    0.850  0.020  0.980
 MYD  C39  C38   single    1.505  0.020  1.505
 MYD  C38  C37   single    1.526  0.020  1.526
 MYD  C38  H381  single    0.970  0.020  1.090
 MYD  C38  H382  single    0.970  0.020  1.090
 MYD  C37  O36   single    1.406  0.020  1.406
 MYD  C37  H371  single    0.970  0.020  1.090
 MYD  C37  H372  single    0.970  0.020  1.090
 MYD  O36  P35   single    1.666  0.020  1.666
 MYD  P35  O45   deloc     1.508  0.020  1.508
 MYD  P35  O30   deloc     1.504  0.020  1.504
 MYD  P35  C34   single    1.825  0.020  1.825
 MYD  C34  P33   single    1.821  0.020  1.821
 MYD  C34  H341  single    0.970  0.020  1.090
 MYD  C34  H342  single    0.970  0.020  1.090
 MYD  P33  O44   deloc     1.503  0.020  1.503
 MYD  P33  O29   deloc     1.508  0.020  1.508
 MYD  P33  O32   single    1.672  0.020  1.672
 MYD  O32  C28   single    1.404  0.020  1.404
 MYD  C28  C27   single    1.520  0.020  1.520
 MYD  C28  H281  single    0.970  0.020  1.090
 MYD  C28  H282  single    0.970  0.020  1.090
 MYD  C27  O24   single    1.432  0.020  1.432
 MYD  C27  C26   single    1.523  0.020  1.523
 MYD  C27  H27   single    0.970  0.020  1.090
 MYD  O24  C23   single    1.398  0.020  1.398
 MYD  C26  O25   single    1.404  0.020  1.404
 MYD  C26  C22   single    1.532  0.020  1.532
 MYD  C26  H26   single    0.970  0.020  1.090
 MYD  O25  H25   single    0.850  0.020  0.980
 MYD  C22  O21   single    1.396  0.020  1.396
 MYD  C22  C23   single    1.527  0.020  1.527
 MYD  C22  H22   single    0.970  0.020  1.090
 MYD  O21  H21   single    0.850  0.020  0.980
 MYD  C23  N20   single    1.442  0.020  1.442
 MYD  C23  H23   single    0.970  0.020  1.090
 MYD  N20  C16   aromatic  1.373  0.020  1.373
 MYD  N20  C19   aromatic  1.365  0.020  1.365
 MYD  C16  N15   aromatic  1.299  0.020  1.299
 MYD  C16  H16   single    0.930  0.020  1.080
 MYD  N15  C14   aromatic  1.369  0.020  1.369
 MYD  C14  C19   aromatic  1.390  0.020  1.390
 MYD  C14  C13   aromatic  1.396  0.020  1.396
 MYD  C19  N18   aromatic  1.327  0.020  1.327
 MYD  N18  C17   aromatic  1.322  0.020  1.322
 MYD  C17  N12   aromatic  1.332  0.020  1.332
 MYD  C17  H17   single    0.930  0.020  1.080
 MYD  N12  C13   aromatic  1.330  0.020  1.330
 MYD  C13  N11   single    1.367  0.020  1.367
 MYD  N11  H111  single    0.890  0.020  1.040
 MYD  N11  H112  single    0.890  0.020  1.040

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  108.60  3.000
 MYD  H533  C53  H531  108.94  3.000
 MYD  H532  C53  H531  108.81  3.000
 MYD  H533  C53  O51   111.44  3.000
 MYD  H532  C53  O51   111.92  3.000
 MYD  H531  C53  O51   107.05  3.000
 MYD  C46   O51  C53   114.66  3.000
 MYD  C39   C46  C47   124.02  3.000
 MYD  C39   C46  O51   117.53  3.000
 MYD  C47   C46  O51   118.42  3.000
 MYD  C48   C47  C52   122.17  3.000
 MYD  C48   C47  C46   115.16  3.000
 MYD  C52   C47  C46   122.66  3.000
 MYD  H523  C52  H522  107.03  3.000
 MYD  H523  C52  H521  107.37  3.000
 MYD  H522  C52  H521  107.62  3.000
 MYD  H523  C52  C47   111.78  3.000
 MYD  H522  C52  C47   111.06  3.000
 MYD  H521  C52  C47   111.74  3.000
 MYD  C41   C48  C49   107.74  3.000
 MYD  C41   C48  C47   122.69  3.000
 MYD  C49   C48  C47   129.57  3.000
 MYD  H492  C49  H491  108.30  3.000
 MYD  H492  C49  O50   109.17  3.000
 MYD  H491  C49  O50   109.12  3.000
 MYD  H492  C49  C48   112.87  3.000
 MYD  H491  C49  C48   112.80  3.000
 MYD  O50   C49  C48   104.44  3.000
 MYD  C42   O50  C49   111.69  3.000
 MYD  C41   C42  O43   131.08  3.000
 MYD  C41   C42  O50   107.83  3.000
 MYD  O43   C42  O50   121.09  3.000
 MYD  C40   C41  C42   130.01  3.000
 MYD  C40   C41  C48   121.69  3.000
 MYD  C42   C41  C48   108.31  3.000
 MYD  C39   C40  O31   124.55  3.000
 MYD  C39   C40  C41   117.84  3.000
 MYD  O31   C40  C41   117.59  3.000
 MYD  H31   O31  C40   114.28  3.000
 MYD  C38   C39  C40   121.60  3.000
 MYD  C38   C39  C46   119.61  3.000
 MYD  C40   C39  C46   118.59  3.000
 MYD  H382  C38  H381  105.33  3.000
 MYD  H382  C38  C37   108.79  3.000
 MYD  H381  C38  C37   109.25  3.000
 MYD  H382  C38  C39   111.82  3.000
 MYD  H381  C38  C39   110.78  3.000
 MYD  C37   C38  C39   110.70  3.000
 MYD  H372  C37  H371  107.07  3.000
 MYD  H372  C37  O36   111.34  3.000
 MYD  H371  C37  O36   111.28  3.000
 MYD  H372  C37  C38   109.17  3.000
 MYD  H371  C37  C38   109.32  3.000
 MYD  O36   C37  C38   108.62  3.000
 MYD  P35   O36  C37   118.02  3.000
 MYD  C34   P35  O30   111.28  3.000
 MYD  C34   P35  O45   110.97  3.000
 MYD  O30   P35  O45   118.60  3.000
 MYD  C34   P35  O36    96.60  3.000
 MYD  O30   P35  O36   108.95  3.000
 MYD  O45   P35  O36   108.10  3.000
 MYD  H342  C34  H341  106.68  3.000
 MYD  H342  C34  P33   108.81  3.000
 MYD  H341  C34  P33   109.27  3.000
 MYD  H342  C34  P35   109.22  3.000
 MYD  H341  C34  P35   109.23  3.000
 MYD  P33   C34  P35   113.41  3.000
 MYD  O32   P33  O29   107.80  3.000
 MYD  O32   P33  O44   104.96  3.000
 MYD  O29   P33  O44   120.24  3.000
 MYD  O32   P33  C34   101.19  3.000
 MYD  O29   P33  C34   111.65  3.000
 MYD  O44   P33  C34   109.06  3.000
 MYD  C28   O32  P33   122.47  3.000
 MYD  H282  C28  H281  106.81  3.000
 MYD  H282  C28  C27   107.36  3.000
 MYD  H281  C28  C27   110.34  3.000
 MYD  H282  C28  O32   108.77  3.000
 MYD  H281  C28  O32   111.29  3.000
 MYD  C27   C28  O32   112.04  3.000
 MYD  H27   C27  C26   110.82  3.000
 MYD  H27   C27  O24   107.98  3.000
 MYD  C26   C27  O24   105.60  3.000
 MYD  H27   C27  C28   109.57  3.000
 MYD  C26   C27  C28   111.58  3.000
 MYD  O24   C27  C28   111.19  3.000
 MYD  C23   O24  C27   110.95  3.000
 MYD  H26   C26  C22   111.68  3.000
 MYD  H26   C26  O25   111.68  3.000
 MYD  C22   C26  O25   110.95  3.000
 MYD  H26   C26  C27   111.95  3.000
 MYD  C22   C26  C27   101.05  3.000
 MYD  O25   C26  C27   109.05  3.000
 MYD  H25   O25  C26   107.85  3.000
 MYD  H22   C22  C23   109.81  3.000
 MYD  H22   C22  O21   111.56  3.000
 MYD  C23   C22  O21   109.93  3.000
 MYD  H22   C22  C26   108.88  3.000
 MYD  C23   C22  C26   100.98  3.000
 MYD  O21   C22  C26   115.15  3.000
 MYD  H21   O21  C22   108.85  3.000
 MYD  H23   C23  N20   105.78  3.000
 MYD  H23   C23  C22   109.91  3.000
 MYD  N20   C23  C22   114.04  3.000
 MYD  H23   C23  O24   111.46  3.000
 MYD  N20   C23  O24   109.96  3.000
 MYD  C22   C23  O24   105.80  3.000
 MYD  C19   N20  C16   106.18  3.000
 MYD  C19   N20  C23   126.14  3.000
 MYD  C16   N20  C23   127.66  3.000
 MYD  H16   C16  N15   124.52  3.000
 MYD  H16   C16  N20   122.06  3.000
 MYD  N15   C16  N20   113.33  3.000
 MYD  C14   N15  C16   104.55  3.000
 MYD  C13   C14  C19   116.04  3.000
 MYD  C13   C14  N15   133.17  3.000
 MYD  C19   C14  N15   110.79  3.000
 MYD  N18   C19  C14   126.10  3.000
 MYD  N18   C19  N20   128.75  3.000
 MYD  C14   C19  N20   105.15  3.000
 MYD  C17   N18  C19   112.22  3.000
 MYD  H17   C17  N12   115.72  3.000
 MYD  H17   C17  N18   116.38  3.000
 MYD  N12   C17  N18   127.90  3.000
 MYD  C13   N12  C17   118.98  3.000
 MYD  N11   C13  N12   118.87  3.000
 MYD  N11   C13  C14   122.33  3.000
 MYD  N12   C13  C14   118.76  3.000
 MYD  H112  N11  H111  112.31  3.000
 MYD  H112  N11  C13   115.13  3.000
 MYD  H111  N11  C13   114.33  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  Var_01    O50   C49  C48  C47  -179.83  30.0  1
 MYD  Var_02    O50   C42  C41  C48    -0.05  30.0  1
 MYD  Var_03    C41   C42  O50  C49     0.01  30.0  1
 MYD  Var_04    C47   C46  O51  C53    84.93  30.0  2
 MYD  Var_05    C37   C38  C39  C46   -83.12  30.0  2
 MYD  Var_06    H521  C52  C47  C46    34.62  30.0  2
 MYD  Var_07    O36   C37  C38  C39   177.86  30.0  3
 MYD  Var_08    C27   C28  O32  P33  -111.29  30.0  3
 MYD  Var_09    H531  C53  O51  C46   176.14  30.0  3
 MYD  Var_10    O45   P35  O36  C37    67.59  30.0  3
 MYD  Var_11    P33   C34  P35  O36   151.57  30.0  3
 MYD  Var_12    O44   P33  C34  P35    56.92  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

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

