# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 12:54:19 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N~2~-acetyl-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(thiophen-2-ylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F
#
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
 MZ1  MZ1  N~2~-acetyl-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(thiophen-2-ylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-L-alaninamide  ligand  67  39  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MZ1
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
 MZ1  O26   O  O     0  -0.509   7.3198  -0.6110   2.0967
 MZ1  C25   C  C     0   0.524   7.1588   0.4792   1.5626
 MZ1  C27   C  CH3   0  -0.776   8.2938   1.2112   0.8912
 MZ1  N24   N  NH1   0  -0.620   5.9689   1.0983   1.5100
 MZ1  C22   C  CH1   0  -0.200   4.7432   0.5155   2.0019
 MZ1  C23   C  CH3   0  -0.646   4.4379   0.9229   3.4424
 MZ1  C21   C  C     0   0.569   3.6179   0.9743   1.0806
 MZ1  O22   O  O     0  -0.484   3.5657   2.1284   0.6854
 MZ1  N20   N  NH1   0  -0.635   2.7037   0.0352   0.7952
 MZ1  C19   C  CH1   0  -0.090   1.6526   0.2068  -0.1824
 MZ1  C32   C  CH2   0  -0.559   2.0669  -0.4613  -1.5076
 MZ1  C38   C  CR6   0   0.150   3.3718   0.0909  -2.0065
 MZ1  C37   C  CR16  0  -0.308   4.5764  -0.5276  -1.6826
 MZ1  C36   C  CR16  0  -0.232   5.7886   0.0298  -2.0672
 MZ1  C35   C  CR16  0  -0.269   5.8117   1.2122  -2.7931
 MZ1  C34   C  CR16  0  -0.243   4.6149   1.8293  -3.1359
 MZ1  C33   C  CR16  0  -0.293   3.4068   1.2729  -2.7416
 MZ1  C17   C  CH1   0   0.011   0.3302  -0.3153   0.3965
 MZ1  O18   O  OH1   0  -0.652   0.3888  -1.6818   0.7102
 MZ1  C16   C  CH2   0  -0.327  -0.8382   0.0742  -0.5136
 MZ1  N11   N  N     0  -0.574  -2.1430  -0.4115  -0.0866
 MZ1  S8    S  S     0   1.406  -2.9049   0.2202   1.2078
 MZ1  O9    O  OS    0  -0.629  -3.3627  -0.8407   2.0878
 MZ1  O10   O  OS    0  -0.636  -2.0594   1.2745   1.7384
 MZ1  C5    C  CR6   0  -0.414  -4.3815   0.9646   0.5515
 MZ1  C6    C  CR16  0  -0.383  -5.6259   0.5249   0.9874
 MZ1  C7    C  CR6   0   0.418  -6.7627   1.1325   0.5075
 MZ1  F1    F  F     0  -0.295  -7.9665   0.7277   0.9092
 MZ1  C4    C  CR6   0   0.647  -4.3097   2.0106  -0.3551
 MZ1  F3    F  F     0  -0.284  -3.1217   2.4299  -0.7824
 MZ1  C3    C  CR16  0  -0.550  -5.4435   2.6260  -0.8430
 MZ1  C2    C  CR6   0   0.438  -6.6697   2.1769  -0.3996
 MZ1  F2    F  F     0  -0.285  -7.7816   2.7455  -0.8465
 MZ1  C12   C  CH2   0  -0.421  -2.8277  -1.4449  -0.8609
 MZ1  C15   C  CR5   0  -0.114  -2.2412  -2.8101  -0.6976
 MZ1  C18   C  CR15  0  -0.196  -2.4391  -3.7005   0.3119
 MZ1  C14   C  CR15  0  -0.181  -1.6633  -4.8832   0.1703
 MZ1  C13   C  CR15  0  -0.451  -0.8823  -4.8697  -0.9437
 MZ1  S1    S  S2    0   0.165  -1.0978  -3.4218  -1.8377
 MZ1  H271  H  HCH3  0   0.264   9.1527   1.2541   1.5595
 MZ1  H272  H  HCH3  0   0.265   8.5990   0.6536   0.0046
 MZ1  H273  H  HCH3  0   0.249   8.0399   2.2234   0.5827
 MZ1  HN24  H  HNH1  0   0.397   5.8973   1.9944   1.0543
 MZ1  H22   H  HCH1  0   0.266   4.8443  -0.5700   1.9548
 MZ1  H231  H  HCH3  0   0.234   4.3315   2.0043   3.5282
 MZ1  H232  H  HCH3  0   0.238   3.5150   0.4564   3.7881
 MZ1  H233  H  HCH3  0   0.248   5.2450   0.6012   4.0995
 MZ1  HN20  H  HNH1  0   0.397   2.8663  -0.9055   1.1214
 MZ1  H19   H  HCH1  0   0.271   1.5397   1.2790  -0.3521
 MZ1  H321  H  HCH2  0   0.249   2.1624  -1.5410  -1.3618
 MZ1  H322  H  HCH2  0   0.266   1.2871  -0.3074  -2.2568
 MZ1  H37   H  HCR6  0   0.244   4.5686  -1.4539  -1.1197
 MZ1  H36   H  HCR6  0   0.247   6.7158  -0.4634  -1.8032
 MZ1  H35   H  HCR6  0   0.251   6.7557   1.6480  -3.0938
 MZ1  H34   H  HCR6  0   0.251   4.6229   2.7470  -3.7105
 MZ1  H33   H  HCR6  0   0.243   2.4778   1.7667  -3.0040
 MZ1  H17   H  HCH1  0   0.260   0.1925   0.1934   1.3533
 MZ1  HO18  H  HOH1  0   0.449   0.3528  -2.2107  -0.0947
 MZ1  H161  H  HCH2  0   0.279  -0.8416   1.1599  -0.6187
 MZ1  H162  H  HCH2  0   0.267  -0.6994  -0.3167  -1.5243
 MZ1  H6    H  HCR6  0   0.327  -5.7124  -0.2868   1.6968
 MZ1  H3    H  HCR6  0   0.333  -5.3753   3.4389  -1.5539
 MZ1  H121  H  HCH2  0   0.301  -3.8806  -1.4768  -0.5767
 MZ1  H122  H  HCH2  0   0.294  -2.8191  -1.1415  -1.9096
 MZ1  H18   H  HCR5  0   0.267  -3.1111  -3.5137   1.1373
 MZ1  H14   H  HCR5  0   0.272  -1.6879  -5.7081   0.8676
 MZ1  H13   H  HCR5  0   0.300  -0.2076  -5.6340  -1.2968

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
 MZ1  O26  C25   double    1.225  0.020  1.225
 MZ1  C25  C27   single    1.508  0.020  1.508
 MZ1  C25  N24   single    1.342  0.020  1.342
 MZ1  C27  H271  single    0.970  0.020  1.090
 MZ1  C27  H272  single    0.970  0.020  1.090
 MZ1  C27  H273  single    0.970  0.020  1.090
 MZ1  N24  C22   single    1.444  0.020  1.444
 MZ1  N24  HN24  single    0.860  0.020  1.020
 MZ1  C22  C23   single    1.528  0.020  1.528
 MZ1  C22  C21   single    1.525  0.020  1.525
 MZ1  C22  H22   single    0.970  0.020  1.090
 MZ1  C23  H231  single    0.970  0.020  1.090
 MZ1  C23  H232  single    0.970  0.020  1.090
 MZ1  C23  H233  single    0.970  0.020  1.090
 MZ1  C21  O22   double    1.221  0.020  1.221
 MZ1  C21  N20   single    1.341  0.020  1.341
 MZ1  N20  C19   single    1.446  0.020  1.446
 MZ1  N20  HN20  single    0.860  0.020  1.020
 MZ1  C19  C32   single    1.541  0.020  1.541
 MZ1  C19  C17   single    1.535  0.020  1.535
 MZ1  C19  H19   single    0.970  0.020  1.090
 MZ1  C32  C38   single    1.502  0.020  1.502
 MZ1  C32  H321  single    0.970  0.020  1.090
 MZ1  C32  H322  single    0.970  0.020  1.090
 MZ1  C38  C37   aromatic  1.392  0.020  1.392
 MZ1  C38  C33   aromatic  1.392  0.020  1.392
 MZ1  C37  C36   aromatic  1.389  0.020  1.389
 MZ1  C37  H37   single    0.930  0.020  1.080
 MZ1  C36  C35   aromatic  1.388  0.020  1.388
 MZ1  C36  H36   single    0.930  0.020  1.080
 MZ1  C35  C34   aromatic  1.389  0.020  1.389
 MZ1  C35  H35   single    0.930  0.020  1.080
 MZ1  C34  C33   aromatic  1.387  0.020  1.387
 MZ1  C34  H34   single    0.930  0.020  1.080
 MZ1  C33  H33   single    0.930  0.020  1.080
 MZ1  C17  C16   single    1.531  0.020  1.531
 MZ1  C17  O18   single    1.403  0.020  1.403
 MZ1  C17  H17   single    0.970  0.020  1.090
 MZ1  O18  HO18  single    0.850  0.020  0.980
 MZ1  C16  N11   single    1.456  0.020  1.456
 MZ1  C16  H161  single    0.970  0.020  1.090
 MZ1  C16  H162  single    0.970  0.020  1.090
 MZ1  N11  S8    single    1.629  0.020  1.629
 MZ1  N11  C12   single    1.462  0.020  1.462
 MZ1  S8   O9    double    1.452  0.020  1.452
 MZ1  S8   O10   double    1.452  0.020  1.452
 MZ1  S8   C5    single    1.779  0.020  1.779
 MZ1  C5   C6    aromatic  1.390  0.020  1.390
 MZ1  C5   C4    aromatic  1.386  0.020  1.386
 MZ1  C6   C7    aromatic  1.375  0.020  1.375
 MZ1  C6   H6    single    0.930  0.020  1.080
 MZ1  C7   F1    single    1.332  0.020  1.332
 MZ1  C7   C2    aromatic  1.386  0.020  1.386
 MZ1  C4   F3    single    1.330  0.020  1.330
 MZ1  C4   C3    aromatic  1.379  0.020  1.379
 MZ1  C3   C2    aromatic  1.379  0.020  1.379
 MZ1  C3   H3    single    0.930  0.020  1.080
 MZ1  C2   F2    single    1.326  0.020  1.326
 MZ1  C12  C15   single    1.495  0.020  1.495
 MZ1  C12  H121  single    0.970  0.020  1.090
 MZ1  C12  H122  single    0.970  0.020  1.090
 MZ1  C15  S1    aromatic  1.727  0.020  1.727
 MZ1  C15  C18   aromatic  1.361  0.020  1.361
 MZ1  C18  C14   aromatic  1.421  0.020  1.421
 MZ1  C18  H18   single    0.930  0.020  1.080
 MZ1  C14  C13   aromatic  1.361  0.020  1.361
 MZ1  C14  H14   single    0.930  0.020  1.080
 MZ1  C13  S1    aromatic  1.715  0.020  1.715
 MZ1  C13  H13   single    0.930  0.020  1.080

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
 MZ1  N24   C25  C27   115.20  3.000
 MZ1  N24   C25  O26   122.96  3.000
 MZ1  C27   C25  O26   121.82  3.000
 MZ1  H273  C27  H272  108.08  3.000
 MZ1  H273  C27  H271  108.75  3.000
 MZ1  H272  C27  H271  107.35  3.000
 MZ1  H273  C27  C25   113.70  3.000
 MZ1  H272  C27  C25   108.91  3.000
 MZ1  H271  C27  C25   109.84  3.000
 MZ1  HN24  N24  C22   116.92  3.000
 MZ1  HN24  N24  C25   119.39  3.000
 MZ1  C22   N24  C25   123.58  3.000
 MZ1  H22   C22  C21   109.97  3.000
 MZ1  H22   C22  C23   108.93  3.000
 MZ1  C21   C22  C23   109.99  3.000
 MZ1  H22   C22  N24   107.95  3.000
 MZ1  C21   C22  N24   107.41  3.000
 MZ1  C23   C22  N24   112.53  3.000
 MZ1  H233  C23  H232  108.03  3.000
 MZ1  H233  C23  H231  108.53  3.000
 MZ1  H232  C23  H231  108.47  3.000
 MZ1  H233  C23  C22   109.99  3.000
 MZ1  H232  C23  C22   110.73  3.000
 MZ1  H231  C23  C22   111.00  3.000
 MZ1  N20   C21  O22   124.32  3.000
 MZ1  N20   C21  C22   114.88  3.000
 MZ1  O22   C21  C22   120.76  3.000
 MZ1  HN20  N20  C19   116.52  3.000
 MZ1  HN20  N20  C21   118.31  3.000
 MZ1  C19   N20  C21   123.80  3.000
 MZ1  H19   C19  C17   107.67  3.000
 MZ1  H19   C19  C32   108.67  3.000
 MZ1  C17   C19  C32   114.11  3.000
 MZ1  H19   C19  N20   107.28  3.000
 MZ1  C17   C19  N20   109.32  3.000
 MZ1  C32   C19  N20   109.55  3.000
 MZ1  H322  C32  H321  107.03  3.000
 MZ1  H322  C32  C38   109.91  3.000
 MZ1  H321  C32  C38   109.35  3.000
 MZ1  H322  C32  C19   109.69  3.000
 MZ1  H321  C32  C19   109.69  3.000
 MZ1  C38   C32  C19   111.09  3.000
 MZ1  C33   C38  C37   118.57  3.000
 MZ1  C33   C38  C32   120.61  3.000
 MZ1  C37   C38  C32   120.73  3.000
 MZ1  H37   C37  C36   119.55  3.000
 MZ1  H37   C37  C38   119.62  3.000
 MZ1  C36   C37  C38   120.83  3.000
 MZ1  H36   C36  C35   120.09  3.000
 MZ1  H36   C36  C37   119.81  3.000
 MZ1  C35   C36  C37   120.10  3.000
 MZ1  H35   C35  C34   120.26  3.000
 MZ1  H35   C35  C36   120.19  3.000
 MZ1  C34   C35  C36   119.55  3.000
 MZ1  H34   C34  C33   119.82  3.000
 MZ1  H34   C34  C35   120.06  3.000
 MZ1  C33   C34  C35   120.12  3.000
 MZ1  H33   C33  C34   119.65  3.000
 MZ1  H33   C33  C38   119.53  3.000
 MZ1  C34   C33  C38   120.83  3.000
 MZ1  H17   C17  C16   107.81  3.000
 MZ1  H17   C17  O18   105.24  3.000
 MZ1  C16   C17  O18   114.35  3.000
 MZ1  H17   C17  C19   106.30  3.000
 MZ1  O18   C17  C19   112.30  3.000
 MZ1  C16   C17  C19   110.28  3.000
 MZ1  HO18  O18  C17   110.25  3.000
 MZ1  H162  C16  H161  105.50  3.000
 MZ1  H162  C16  N11   105.41  3.000
 MZ1  H161  C16  N11   110.94  3.000
 MZ1  H162  C16  C17   111.22  3.000
 MZ1  H161  C16  C17   108.23  3.000
 MZ1  N11   C16  C17   115.13  3.000
 MZ1  C12   N11  S8    118.42  3.000
 MZ1  C12   N11  C16   120.01  3.000
 MZ1  S8    N11  C16   121.51  3.000
 MZ1  C5    S8   O10   108.32  3.000
 MZ1  C5    S8   O9    105.52  3.000
 MZ1  O10   S8   O9    119.50  3.000
 MZ1  C5    S8   N11   104.91  3.000
 MZ1  O10   S8   N11   107.43  3.000
 MZ1  O9    S8   N11   110.21  3.000
 MZ1  C4    C5   C6    119.36  3.000
 MZ1  C4    C5   S8    120.93  3.000
 MZ1  C6    C5   S8    119.67  3.000
 MZ1  H6    C6   C7    119.62  3.000
 MZ1  H6    C6   C5    120.98  3.000
 MZ1  C7    C6   C5    119.40  3.000
 MZ1  C2    C7   F1    119.13  3.000
 MZ1  C2    C7   C6    120.37  3.000
 MZ1  F1    C7   C6    120.49  3.000
 MZ1  C3    C4   F3    118.67  3.000
 MZ1  C3    C4   C5    121.71  3.000
 MZ1  F3    C4   C5    119.62  3.000
 MZ1  H3    C3   C2    120.79  3.000
 MZ1  H3    C3   C4    121.06  3.000
 MZ1  C2    C3   C4    118.15  3.000
 MZ1  F2    C2   C3    119.83  3.000
 MZ1  F2    C2   C7    119.15  3.000
 MZ1  C3    C2   C7    121.02  3.000
 MZ1  H122  C12  H121  105.43  3.000
 MZ1  H122  C12  C15   110.83  3.000
 MZ1  H121  C12  C15   108.88  3.000
 MZ1  H122  C12  N11   107.98  3.000
 MZ1  H121  C12  N11   109.55  3.000
 MZ1  C15   C12  N11   113.83  3.000
 MZ1  S1    C15  C18   110.75  3.000
 MZ1  C18   C15  C12   128.44  3.000
 MZ1  S1    C15  C12   120.75  3.000
 MZ1  H18   C18  C14   124.01  3.000
 MZ1  H18   C18  C15   122.96  3.000
 MZ1  C14   C18  C15   113.03  3.000
 MZ1  H14   C14  C13   123.30  3.000
 MZ1  H14   C14  C18   123.95  3.000
 MZ1  C13   C14  C18   112.74  3.000
 MZ1  H13   C13  S1    120.40  3.000
 MZ1  H13   C13  C14   128.31  3.000
 MZ1  S1    C13  C14   111.28  3.000
 MZ1  C13   S1   C15    92.18  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
 MZ1  CONST_01  C35   C36  C37  C38    0.00   0.0  0
 MZ1  CONST_02  C35   C34  C33  C38    0.00   0.0  0
 MZ1  CONST_03  C34   C33  C38  C37    0.00   0.0  0
 MZ1  CONST_04  C34   C35  C36  C37    0.00   0.0  0
 MZ1  CONST_05  C33   C38  C37  C36    0.00   0.0  0
 MZ1  CONST_06  C33   C34  C35  C36    0.00   0.0  0
 MZ1  CONST_07  C2    C7   C6   C5     0.00   0.0  0
 MZ1  CONST_08  C2    C3   C4   C5     0.00   0.0  0
 MZ1  CONST_09  C3    C4   C5   C6     0.00   0.0  0
 MZ1  CONST_10  C3    C2   C7   C6     0.00   0.0  0
 MZ1  CONST_11  C4    C5   C6   C7     0.00   0.0  0
 MZ1  CONST_12  C4    C3   C2   C7     0.00   0.0  0
 MZ1  CONST_13  C14   C13  S1   C15    0.00   0.0  0
 MZ1  CONST_14  C13   C14  C18  C15    0.00   0.0  0
 MZ1  CONST_15  C13   S1   C15  C18    0.00   0.0  0
 MZ1  CONST_16  S1    C13  C14  C18    0.00   0.0  0
 MZ1  CONST_17  S1    C15  C18  C14    0.00   0.0  0
 MZ1  CONST_18  C36   C37  C38  C32  180.00   0.0  0
 MZ1  CONST_19  C34   C33  C38  C32  180.00   0.0  0
 MZ1  CONST_20  C7    C6   C5   S8   180.00   0.0  0
 MZ1  CONST_21  C3    C4   C5   S8   180.00   0.0  0
 MZ1  CONST_22  F1    C7   C6   C5   180.00   0.0  0
 MZ1  CONST_23  F3    C4   C5   C6   180.00   0.0  0
 MZ1  CONST_24  F2    C2   C7   C6   180.00   0.0  0
 MZ1  CONST_25  C3    C2   C7   F1   180.00   0.0  0
 MZ1  CONST_26  F2    C2   C3   C4   180.00   0.0  0
 MZ1  CONST_27  C2    C3   C4   F3   180.00   0.0  0
 MZ1  CONST_28  C13   S1   C15  C12  180.00   0.0  0
 MZ1  CONST_29  C14   C18  C15  C12  180.00   0.0  0
 MZ1  CONST_30  H36   C36  C37  C38  180.00   0.0  0
 MZ1  CONST_31  H34   C34  C33  C38  180.00   0.0  0
 MZ1  CONST_32  H33   C33  C38  C37  180.00   0.0  0
 MZ1  CONST_33  H35   C35  C36  C37  180.00   0.0  0
 MZ1  CONST_34  H37   C37  C36  C35  180.00   0.0  0
 MZ1  CONST_35  H3    C3   C4   C5   180.00   0.0  0
 MZ1  CONST_36  H6    C6   C5   C4   180.00   0.0  0
 MZ1  CONST_37  H13   C13  S1   C15  180.00   0.0  0
 MZ1  CONST_38  H14   C14  C18  C15  180.00   0.0  0
 MZ1  CONST_39  H18   C18  C14  C13  180.00   0.0  0
 MZ1  CONST_40  C22   N24  C25  O26    0.00   0.0  0
 MZ1  CONST_41  C22   N24  C25  C27  180.00   0.0  0
 MZ1  CONST_42  C19   N20  C21  C22  180.00   0.0  0
 MZ1  CONST_43  C19   N20  C21  O22    0.00   0.0  0
 MZ1  CONST_44  HN24  N24  C25  O26  180.00   0.0  0
 MZ1  CONST_45  HN20  N20  C21  C22    0.00   0.0  0
 MZ1  Var_01    C37   C38  C32  C19   92.95  30.0  2
 MZ1  Var_02    C6    C5   S8   N11  119.84  30.0  2
 MZ1  Var_03    S1    C15  C12  N11  -96.10  30.0  2
 MZ1  Var_04    C5    S8   N11  C16  116.03  30.0  3
 MZ1  Var_05    C15   C12  N11  C16   74.09  30.0  3
 MZ1  Var_06    S8    N11  C16  C17   71.99  30.0  3
 MZ1  Var_07    H271  C27  C25  O26  -49.86  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
 MZ1  chir_01  C22  N24  C23  C21  negativ
 MZ1  chir_02  C19  N20  C32  C17  negativ
 MZ1  chir_03  C17  O18  C19  C16  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
 MZ1  plan-1  C12   0.020
 MZ1  plan-1  C15   0.020
 MZ1  plan-1  C18   0.020
 MZ1  plan-1  C14   0.020
 MZ1  plan-1  C13   0.020
 MZ1  plan-1  S1    0.020
 MZ1  plan-1  H18   0.020
 MZ1  plan-1  H14   0.020
 MZ1  plan-1  H13   0.020
 MZ1  plan-2  C32   0.020
 MZ1  plan-2  C38   0.020
 MZ1  plan-2  C37   0.020
 MZ1  plan-2  C36   0.020
 MZ1  plan-2  C35   0.020
 MZ1  plan-2  C34   0.020
 MZ1  plan-2  C33   0.020
 MZ1  plan-2  H37   0.020
 MZ1  plan-2  H36   0.020
 MZ1  plan-2  H35   0.020
 MZ1  plan-2  H34   0.020
 MZ1  plan-2  H33   0.020
 MZ1  plan-3  S8    0.020
 MZ1  plan-3  C5    0.020
 MZ1  plan-3  C6    0.020
 MZ1  plan-3  C7    0.020
 MZ1  plan-3  F1    0.020
 MZ1  plan-3  C4    0.020
 MZ1  plan-3  F3    0.020
 MZ1  plan-3  C3    0.020
 MZ1  plan-3  C2    0.020
 MZ1  plan-3  F2    0.020
 MZ1  plan-3  H6    0.020
 MZ1  plan-3  H3    0.020
 MZ1  plan-4  O26   0.020
 MZ1  plan-4  C25   0.020
 MZ1  plan-4  C27   0.020
 MZ1  plan-4  N24   0.020
 MZ1  plan-4  C22   0.020
 MZ1  plan-4  HN24  0.020
 MZ1  plan-5  C22   0.020
 MZ1  plan-5  C21   0.020
 MZ1  plan-5  O22   0.020
 MZ1  plan-5  N20   0.020
 MZ1  plan-5  C19   0.020
 MZ1  plan-5  HN20  0.020

