# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 18:20:30 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-3-{(cyclopropylmethyl)[(3-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]-N'-methylbutanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3
#
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
 MUU  MUU  N-[(1S,2R)-1-benzyl-3-{(cyclopropylmethyl)[(3-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]-N'-methylbutanediamide  ligand  71  36  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MUU
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
 MUU  O10   O  OS    0  -0.650    1.9946   2.4134   0.6185
 MUU  S8    S  S     0   1.387    3.0438   1.8333  -0.2078
 MUU  O9    O  OS    0  -0.647    3.9871   2.7048  -0.8889
 MUU  C5    C  CR6   0  -0.168    3.9570   0.7392   0.8560
 MUU  C6    C  CR16  0  -0.319    5.2950   0.5143   0.5957
 MUU  C7    C  CR6   0   0.406    6.0103  -0.3753   1.3984
 MUU  O19   O  O2    0  -0.467    7.3016  -0.5463   1.0764
 MUU  C18   C  CH3   0  -0.441    8.0895  -1.4117   1.8726
 MUU  C2    C  CR16  0  -0.369    5.3688  -1.0139   2.4579
 MUU  C3    C  CR16  0  -0.231    4.0281  -0.7527   2.7107
 MUU  C4    C  CR16  0  -0.277    3.3058   0.1276   1.9242
 MUU  N11   N  N     0  -0.578    2.3095   0.9176  -1.3507
 MUU  C12   C  CH2   0  -0.315    2.9293   0.6743  -2.6526
 MUU  C13   C  CH1   0  -0.248    3.9646  -0.4192  -2.6735
 MUU  C15   C  CH2   0  -0.488    5.4256  -0.0956  -2.6300
 MUU  C14   C  CH2   0  -0.490    4.8024  -0.5695  -3.9066
 MUU  C16   C  CH2   0  -0.357    1.2208   0.0423  -0.9314
 MUU  C17   C  CH1   0   0.048   -0.1522   0.6863  -1.1067
 MUU  O18   O  OH1   0  -0.657   -0.4529   0.9372  -2.4605
 MUU  C19   C  CH1   0  -0.102   -1.2489  -0.1235  -0.4017
 MUU  C32   C  CH2   0  -0.561   -1.3475  -1.5829  -0.8835
 MUU  C38   C  CR6   0   0.162   -2.4809  -2.3114  -0.2198
 MUU  C33   C  CR16  0  -0.294   -2.3170  -2.8821   1.0397
 MUU  C34   C  CR16  0  -0.240   -3.3747  -3.5122   1.6799
 MUU  C35   C  CR16  0  -0.274   -4.6202  -3.5785   1.0684
 MUU  C36   C  CR16  0  -0.240   -4.7954  -3.0149  -0.1882
 MUU  C37   C  CR16  0  -0.313   -3.7325  -2.3876  -0.8249
 MUU  N20   N  NH1   0  -0.634   -2.5176   0.5465  -0.5545
 MUU  C21   C  C     0   0.570   -3.3568   0.8232   0.4608
 MUU  O22   O  O     0  -0.493   -3.0680   0.6614   1.6371
 MUU  C23   C  CH2   0  -0.575   -4.7031   1.3739   0.0405
 MUU  C24   C  CH2   0  -0.576   -5.8339   0.6670   0.7796
 MUU  C25   C  C     0   0.555   -7.1946   1.1306   0.3050
 MUU  O26   O  O     0  -0.508   -7.4483   1.2989  -0.8820
 MUU  N27   N  NH1   0  -0.625   -8.1068   1.3206   1.2666
 MUU  C28   C  CH3   0  -0.514   -9.4662   1.7138   0.9816
 MUU  H6    H  HCR6  0   0.286    5.8029   1.0170  -0.2152
 MUU  H181  H  HCH3  0   0.233    8.1447  -1.0716   2.9098
 MUU  H182  H  HCH3  0   0.233    7.7118  -2.4371   1.8551
 MUU  H183  H  HCH3  0   0.263    9.0885  -1.3988   1.4449
 MUU  H2    H  HCR6  0   0.292    5.8958  -1.7078   3.0984
 MUU  H3    H  HCR6  0   0.275    3.5441  -1.2422   3.5450
 MUU  H4    H  HCR6  0   0.279    2.2708   0.3374   2.1538
 MUU  H121  H  HCH2  0   0.266    2.1058   0.4176  -3.3202
 MUU  H122  H  HCH2  0   0.266    3.3455   1.6055  -3.0365
 MUU  H13   H  HCH1  0   0.259    3.6594  -1.3436  -2.1923
 MUU  H151  H  HCH2  0   0.249    5.7124   0.9478  -2.5690
 MUU  H152  H  HCH2  0   0.253    6.0824  -0.7691  -2.0943
 MUU  H141  H  HCH2  0   0.254    5.0260  -1.5695  -4.2544
 MUU  H142  H  HCH2  0   0.246    4.6637   0.1559  -4.6999
 MUU  H161  H  HCH2  0   0.276    1.2938  -0.8760  -1.5197
 MUU  H162  H  HCH2  0   0.269    1.3486  -0.2750   0.1064
 MUU  H17   H  HCH1  0   0.259   -0.1272   1.6673  -0.6287
 MUU  HO18  H  HOH1  0   0.448   -0.4537   0.1085  -2.9519
 MUU  H19   H  HCH1  0   0.269   -1.0154  -0.1300   0.6644
 MUU  H321  H  HCH2  0   0.247   -1.4834  -1.6163  -1.9691
 MUU  H322  H  HCH2  0   0.269   -0.4054  -2.0924  -0.6693
 MUU  H33   H  HCR6  0   0.242   -1.3492  -2.8359   1.5262
 MUU  H34   H  HCR6  0   0.251   -3.2249  -3.9536   2.6569
 MUU  H35   H  HCR6  0   0.252   -5.4463  -4.0708   1.5651
 MUU  H36   H  HCR6  0   0.254   -5.7609  -3.0638  -0.6758
 MUU  H37   H  HCR6  0   0.245   -3.8811  -1.9563  -1.8080
 MUU  HN20  H  HNH1  0   0.391   -2.8430   0.6999  -1.4957
 MUU  H231  H  HCH2  0   0.276   -4.7206   2.4425   0.2736
 MUU  H232  H  HCH2  0   0.257   -4.8457   1.2854  -1.0368
 MUU  H241  H  HCH2  0   0.280   -5.7728  -0.4105   0.5948
 MUU  H242  H  HCH2  0   0.260   -5.7243   0.8031   1.8558
 MUU  HN27  H  HNH1  0   0.404   -7.8437   1.1734   2.2257
 MUU  H281  H  HCH3  0   0.238   -9.5006   2.6402   0.4082
 MUU  H282  H  HCH3  0   0.236  -10.0029   0.9460   0.4226
 MUU  H283  H  HCH3  0   0.250   -9.9828   1.8752   1.9233

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
 MUU  O10  S8    double    1.456  0.020  1.456
 MUU  S8   O9    double    1.454  0.020  1.454
 MUU  S8   N11   single    1.638  0.020  1.638
 MUU  S8   C5    single    1.778  0.020  1.778
 MUU  C5   C6    aromatic  1.382  0.020  1.382
 MUU  C5   C4    aromatic  1.393  0.020  1.393
 MUU  C6   C7    aromatic  1.395  0.020  1.395
 MUU  C6   H6    single    0.930  0.020  1.080
 MUU  C7   O19   single    1.342  0.020  1.342
 MUU  C7   C2    aromatic  1.394  0.020  1.394
 MUU  O19  C18   single    1.415  0.020  1.415
 MUU  C18  H181  single    0.970  0.020  1.090
 MUU  C18  H182  single    0.970  0.020  1.090
 MUU  C18  H183  single    0.970  0.020  1.090
 MUU  C2   C3    aromatic  1.389  0.020  1.389
 MUU  C2   H2    single    0.930  0.020  1.080
 MUU  C3   C4    aromatic  1.384  0.020  1.384
 MUU  C3   H3    single    0.930  0.020  1.080
 MUU  C4   H4    single    0.930  0.020  1.080
 MUU  N11  C16   single    1.458  0.020  1.458
 MUU  N11  C12   single    1.462  0.020  1.462
 MUU  C12  C13   single    1.506  0.020  1.506
 MUU  C12  H121  single    0.970  0.020  1.090
 MUU  C12  H122  single    0.970  0.020  1.090
 MUU  C13  C14   single    1.498  0.020  1.498
 MUU  C13  C15   single    1.497  0.020  1.497
 MUU  C13  H13   single    0.970  0.020  1.090
 MUU  C15  C14   single    1.498  0.020  1.498
 MUU  C15  H151  single    0.970  0.020  1.090
 MUU  C15  H152  single    0.970  0.020  1.090
 MUU  C14  H141  single    0.970  0.020  1.090
 MUU  C14  H142  single    0.970  0.020  1.090
 MUU  C16  C17   single    1.527  0.020  1.527
 MUU  C16  H161  single    0.970  0.020  1.090
 MUU  C16  H162  single    0.970  0.020  1.090
 MUU  C17  C19   single    1.535  0.020  1.535
 MUU  C17  O18   single    1.409  0.020  1.409
 MUU  C17  H17   single    0.970  0.020  1.090
 MUU  O18  HO18  single    0.850  0.020  0.980
 MUU  C19  N20   single    1.443  0.020  1.443
 MUU  C19  C32   single    1.540  0.020  1.540
 MUU  C19  H19   single    0.970  0.020  1.090
 MUU  C32  C38   single    1.502  0.020  1.502
 MUU  C32  H321  single    0.970  0.020  1.090
 MUU  C32  H322  single    0.970  0.020  1.090
 MUU  C38  C37   aromatic  1.392  0.020  1.392
 MUU  C38  C33   aromatic  1.392  0.020  1.392
 MUU  C33  C34   aromatic  1.388  0.020  1.388
 MUU  C33  H33   single    0.930  0.020  1.080
 MUU  C34  C35   aromatic  1.389  0.020  1.389
 MUU  C34  H34   single    0.930  0.020  1.080
 MUU  C35  C36   aromatic  1.388  0.020  1.388
 MUU  C35  H35   single    0.930  0.020  1.080
 MUU  C36  C37   aromatic  1.389  0.020  1.389
 MUU  C36  H36   single    0.930  0.020  1.080
 MUU  C37  H37   single    0.930  0.020  1.080
 MUU  N20  C21   single    1.346  0.020  1.346
 MUU  N20  HN20  single    0.860  0.020  1.020
 MUU  C21  C23   single    1.514  0.020  1.514
 MUU  C21  O22   double    1.222  0.020  1.222
 MUU  C23  C24   single    1.525  0.020  1.525
 MUU  C23  H231  single    0.970  0.020  1.090
 MUU  C23  H232  single    0.970  0.020  1.090
 MUU  C24  C25   single    1.514  0.020  1.514
 MUU  C24  H241  single    0.970  0.020  1.090
 MUU  C24  H242  single    0.970  0.020  1.090
 MUU  C25  N27   single    1.339  0.020  1.339
 MUU  C25  O26   double    1.225  0.020  1.225
 MUU  N27  C28   single    1.443  0.020  1.443
 MUU  N27  HN27  single    0.860  0.020  1.020
 MUU  C28  H281  single    0.970  0.020  1.090
 MUU  C28  H282  single    0.970  0.020  1.090
 MUU  C28  H283  single    0.970  0.020  1.090

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
 MUU  N11   S8   C5    107.67  3.000
 MUU  C5    S8   O9    108.41  3.000
 MUU  N11   S8   O9    107.40  3.000
 MUU  C5    S8   O10   106.00  3.000
 MUU  N11   S8   O10   107.20  3.000
 MUU  O9    S8   O10   119.64  3.000
 MUU  C4    C5   C6    121.73  3.000
 MUU  C4    C5   S8    119.27  3.000
 MUU  C6    C5   S8    119.00  3.000
 MUU  H6    C6   C7    119.16  3.000
 MUU  H6    C6   C5    121.38  3.000
 MUU  C7    C6   C5    119.46  3.000
 MUU  C2    C7   O19   124.55  3.000
 MUU  C2    C7   C6    119.57  3.000
 MUU  O19   C7   C6    115.88  3.000
 MUU  C18   O19  C7    118.59  3.000
 MUU  H183  C18  H182  108.82  3.000
 MUU  H183  C18  H181  108.86  3.000
 MUU  H182  C18  H181  108.94  3.000
 MUU  H183  C18  O19   106.44  3.000
 MUU  H182  C18  O19   111.86  3.000
 MUU  H181  C18  O19   111.82  3.000
 MUU  H2    C2   C3    118.90  3.000
 MUU  H2    C2   C7    121.33  3.000
 MUU  C3    C2   C7    119.77  3.000
 MUU  H3    C3   C4    119.52  3.000
 MUU  H3    C3   C2    119.15  3.000
 MUU  C4    C3   C2    121.33  3.000
 MUU  H4    C4   C3    120.18  3.000
 MUU  H4    C4   C5    121.70  3.000
 MUU  C3    C4   C5    118.11  3.000
 MUU  C16   N11  C12   118.20  3.000
 MUU  C12   N11  S8    121.61  3.000
 MUU  C16   N11  S8    118.00  3.000
 MUU  H122  C12  H121  105.89  3.000
 MUU  H122  C12  C13   110.67  3.000
 MUU  H121  C12  C13   109.86  3.000
 MUU  H122  C12  N11   109.47  3.000
 MUU  H121  C12  N11   105.31  3.000
 MUU  C13   C12  N11   115.12  3.000
 MUU  H13   C13  C14   115.88  3.000
 MUU  H13   C13  C15   116.45  3.000
 MUU  C14   C13  C15    60.00  3.000
 MUU  H13   C13  C12   114.75  3.000
 MUU  C15   C13  C12   120.90  3.000
 MUU  C14   C13  C12   117.95  3.000
 MUU  H152  C15  H151  114.23  3.000
 MUU  H152  C15  C14   118.52  3.000
 MUU  H151  C15  C14   117.57  3.000
 MUU  H152  C15  C13   118.17  3.000
 MUU  H151  C15  C13   117.91  3.000
 MUU  C14   C15  C13    60.04  3.000
 MUU  H142  C14  H141  114.18  3.000
 MUU  H142  C14  C15   117.74  3.000
 MUU  H141  C14  C15   118.71  3.000
 MUU  H142  C14  C13   117.62  3.000
 MUU  H141  C14  C13   118.21  3.000
 MUU  C15   C14  C13    59.96  3.000
 MUU  H162  C16  H161  105.03  3.000
 MUU  H162  C16  C17   109.68  3.000
 MUU  H161  C16  C17   110.65  3.000
 MUU  H162  C16  N11   111.10  3.000
 MUU  H161  C16  N11   107.43  3.000
 MUU  C17   C16  N11   112.66  3.000
 MUU  H17   C17  C19   106.83  3.000
 MUU  H17   C17  O18   105.40  3.000
 MUU  C19   C17  O18   112.50  3.000
 MUU  H17   C17  C16   107.96  3.000
 MUU  O18   C17  C16   112.17  3.000
 MUU  C19   C17  C16   111.55  3.000
 MUU  HO18  O18  C17   109.70  3.000
 MUU  H19   C19  N20   107.12  3.000
 MUU  H19   C19  C32   108.28  3.000
 MUU  N20   C19  C32   110.53  3.000
 MUU  H19   C19  C17   107.39  3.000
 MUU  C32   C19  C17   113.71  3.000
 MUU  N20   C19  C17   109.55  3.000
 MUU  H322  C32  H321  106.70  3.000
 MUU  H322  C32  C38   109.75  3.000
 MUU  H321  C32  C38   109.25  3.000
 MUU  H322  C32  C19   108.99  3.000
 MUU  H321  C32  C19   110.32  3.000
 MUU  C38   C32  C19   111.70  3.000
 MUU  C37   C38  C33   118.46  3.000
 MUU  C33   C38  C32   120.65  3.000
 MUU  C37   C38  C32   120.85  3.000
 MUU  H33   C33  C34   119.52  3.000
 MUU  H33   C33  C38   119.57  3.000
 MUU  C34   C33  C38   120.91  3.000
 MUU  H34   C34  C35   120.13  3.000
 MUU  H34   C34  C33   119.74  3.000
 MUU  C35   C34  C33   120.13  3.000
 MUU  H35   C35  C36   120.25  3.000
 MUU  H35   C35  C34   120.26  3.000
 MUU  C36   C35  C34   119.49  3.000
 MUU  H36   C36  C37   119.77  3.000
 MUU  H36   C36  C35   120.12  3.000
 MUU  C37   C36  C35   120.12  3.000
 MUU  H37   C37  C36   119.38  3.000
 MUU  H37   C37  C38   119.72  3.000
 MUU  C36   C37  C38   120.89  3.000
 MUU  HN20  N20  C21   118.16  3.000
 MUU  HN20  N20  C19   116.97  3.000
 MUU  C21   N20  C19   124.32  3.000
 MUU  C23   C21  O22   121.70  3.000
 MUU  O22   C21  N20   123.47  3.000
 MUU  C23   C21  N20   114.82  3.000
 MUU  H232  C23  H231  106.72  3.000
 MUU  H232  C23  C24   110.14  3.000
 MUU  H231  C23  C24   109.74  3.000
 MUU  H232  C23  C21   111.17  3.000
 MUU  H231  C23  C21   108.08  3.000
 MUU  C24   C23  C21   110.87  3.000
 MUU  H242  C24  H241  106.49  3.000
 MUU  H242  C24  C25   111.19  3.000
 MUU  H241  C24  C25   107.37  3.000
 MUU  H242  C24  C23   110.25  3.000
 MUU  H241  C24  C23   109.46  3.000
 MUU  C25   C24  C23   111.88  3.000
 MUU  N27   C25  O26   122.36  3.000
 MUU  O26   C25  C24   122.13  3.000
 MUU  N27   C25  C24   115.51  3.000
 MUU  HN27  N27  C28   118.34  3.000
 MUU  HN27  N27  C25   119.08  3.000
 MUU  C28   N27  C25   122.58  3.000
 MUU  H283  C28  H282  108.35  3.000
 MUU  H283  C28  H281  108.34  3.000
 MUU  H282  C28  H281  108.24  3.000
 MUU  H283  C28  N27   108.50  3.000
 MUU  H282  C28  N27   111.89  3.000
 MUU  H281  C28  N27   111.42  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
 MUU  CONST_01  C2    C7   C6   C5      0.00   0.0  0
 MUU  CONST_02  C2    C3   C4   C5      0.00   0.0  0
 MUU  CONST_03  C3    C4   C5   C6      0.00   0.0  0
 MUU  CONST_04  C3    C2   C7   C6      0.00   0.0  0
 MUU  CONST_05  C4    C5   C6   C7      0.00   0.0  0
 MUU  CONST_06  C4    C3   C2   C7      0.00   0.0  0
 MUU  CONST_07  C35   C36  C37  C38     0.00   0.0  0
 MUU  CONST_08  C35   C34  C33  C38     0.00   0.0  0
 MUU  CONST_09  C36   C37  C38  C33     0.00   0.0  0
 MUU  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 MUU  CONST_11  C37   C38  C33  C34     0.00   0.0  0
 MUU  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 MUU  CONST_13  C7    C6   C5   S8    180.00   0.0  0
 MUU  CONST_14  C3    C4   C5   S8    180.00   0.0  0
 MUU  CONST_15  O19   C7   C6   C5    180.00   0.0  0
 MUU  CONST_16  C3    C2   C7   O19   180.00   0.0  0
 MUU  CONST_17  C36   C37  C38  C32   180.00   0.0  0
 MUU  CONST_18  C34   C33  C38  C32   180.00   0.0  0
 MUU  CONST_19  H3    C3   C4   C5    180.00   0.0  0
 MUU  CONST_20  H4    C4   C5   C6    180.00   0.0  0
 MUU  CONST_21  H2    C2   C7   C6    180.00   0.0  0
 MUU  CONST_22  H6    C6   C7   C2    180.00   0.0  0
 MUU  CONST_23  H36   C36  C37  C38   180.00   0.0  0
 MUU  CONST_24  H34   C34  C33  C38   180.00   0.0  0
 MUU  CONST_25  H37   C37  C38  C33   180.00   0.0  0
 MUU  CONST_26  H35   C35  C34  C33   180.00   0.0  0
 MUU  CONST_27  H33   C33  C34  C35   180.00   0.0  0
 MUU  CONST_28  C23   C21  N20  C19   180.00   0.0  0
 MUU  CONST_29  O22   C21  N20  C19     0.00   0.0  0
 MUU  CONST_30  C28   N27  C25  C24   180.00   0.0  0
 MUU  CONST_31  C28   N27  C25  O26     0.00   0.0  0
 MUU  CONST_32  HN20  N20  C21  O22   180.00   0.0  0
 MUU  CONST_33  HN27  N27  C25  C24     0.00   0.0  0
 MUU  Var_01    C15   C14  C13  C12   111.41  30.0  1
 MUU  Var_02    H151  C15  C14  C13  -107.97  30.0  1
 MUU  Var_03    C6    C5   S8   O10  -151.10  30.0  2
 MUU  Var_04    C2    C7   O19  C18    -1.30  30.0  2
 MUU  Var_05    C14   C13  C12  N11  -169.90  30.0  3
 MUU  Var_06    C37   C38  C32  C19    94.01  30.0  2
 MUU  Var_07    C13   C12  N11  S8     81.41  30.0  3
 MUU  Var_08    C16   N11  S8   C5     69.08  30.0  3
 MUU  Var_09    H181  C18  O19  C7    -60.88  30.0  3
 MUU  Var_10    C17   C16  N11  S8     94.69  30.0  3
 MUU  Var_11    C24   C23  C21  N20   133.45  30.0  3
 MUU  Var_12    C25   C24  C23  C21  -175.93  30.0  3
 MUU  Var_13    N27   C25  C24  C23  -138.48  30.0  3
 MUU  Var_14    H281  C28  N27  C25   -56.57  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
 MUU  chir_02  C17  C16  C19  O18  positiv
 MUU  chir_03  C19  N20  C32  C17  negativ
 MUU  chir_04  C13  C12  C14  C15  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
 MUU  plan-1  S8    0.020
 MUU  plan-1  C5    0.020
 MUU  plan-1  C6    0.020
 MUU  plan-1  C7    0.020
 MUU  plan-1  O19   0.020
 MUU  plan-1  C2    0.020
 MUU  plan-1  C3    0.020
 MUU  plan-1  C4    0.020
 MUU  plan-1  H6    0.020
 MUU  plan-1  H2    0.020
 MUU  plan-1  H3    0.020
 MUU  plan-1  H4    0.020
 MUU  plan-2  C32   0.020
 MUU  plan-2  C38   0.020
 MUU  plan-2  C33   0.020
 MUU  plan-2  C34   0.020
 MUU  plan-2  C35   0.020
 MUU  plan-2  C36   0.020
 MUU  plan-2  C37   0.020
 MUU  plan-2  H33   0.020
 MUU  plan-2  H34   0.020
 MUU  plan-2  H35   0.020
 MUU  plan-2  H36   0.020
 MUU  plan-2  H37   0.020
 MUU  plan-3  C24   0.020
 MUU  plan-3  C25   0.020
 MUU  plan-3  O26   0.020
 MUU  plan-3  N27   0.020
 MUU  plan-3  C28   0.020
 MUU  plan-3  HN27  0.020
 MUU  plan-4  C19   0.020
 MUU  plan-4  N20   0.020
 MUU  plan-4  C21   0.020
 MUU  plan-4  O22   0.020
 MUU  plan-4  C23   0.020
 MUU  plan-4  HN20  0.020

