# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:36:49 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O)NO)c(C)c2
#
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
 0S4  0S4  N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide  ligand  72  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0S4
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
 0S4  C1   C  CR16  0  -0.368  -3.1776  -0.4323   0.5951
 0S4  C2   C  CR6   0   0.329  -4.2853   0.1561  -0.0013
 0S4  C3   C  CR6   0   0.019  -4.2060   1.4683  -0.4805
 0S4  C4   C  CR16  0  -0.369  -3.0051   2.1502  -0.3354
 0S4  C5   C  CR6   0   0.148  -1.8724   1.5877   0.2551
 0S4  C6   C  CR16  0  -0.293  -1.9927   0.2821   0.7167
 0S4  C7   C  CT    0  -0.194  -0.5957   2.3915   0.4914
 0S4  C8   C  CR6   0   0.148   0.6540   1.5355   0.2984
 0S4  C9   C  CH2   0  -0.412  -0.4699   3.6064  -0.4620
 0S4  C10  C  CH2   0  -0.408  -0.6894   2.9939   1.9174
 0S4  C11  C  CH3   0  -0.671  -0.7501   2.0225   3.0867
 0S4  C12  C  CH3   0  -0.669  -0.3561   3.3103  -1.9499
 0S4  C13  C  CR16  0  -0.319   0.7077   0.5511  -0.6934
 0S4  C14  C  CR6   0   0.011   1.8444  -0.1921  -0.9667
 0S4  C15  C  CR6   0   0.333   3.0018   0.0577  -0.2150
 0S4  C16  C  CH3   0  -0.714   1.8490  -1.2382  -2.0424
 0S4  C17  C  CR16  0  -0.372   2.9857   1.0403   0.7660
 0S4  C18  C  CR16  0  -0.335   1.8228   1.7660   1.0097
 0S4  O19  O  O2    0  -0.458  -5.4788  -0.4606  -0.1664
 0S4  O22  O  OH1   0  -0.540  -8.5075  -3.9877   0.0145
 0S4  C20  C  CH2   0  -0.311  -5.6382  -1.7533   0.3478
 0S4  C21  C  C     0   0.497  -7.0986  -2.1275   0.1663
 0S4  N23  N  NH1   0  -0.373  -7.2653  -3.4387  -0.0812
 0S4  O24  O  O     0  -0.454  -8.0025  -1.3221   0.2458
 0S4  C25  C  CT    0  -0.130   7.7513  -1.1827   0.1290
 0S4  C26  C  CH3   0  -0.635   8.6855  -2.2355  -0.4727
 0S4  C27  C  CH3   0  -0.671   7.8483  -1.2300   1.6565
 0S4  C28  C  CH3   0  -0.655   8.2072   0.1940  -0.3650
 0S4  C29  C  CH2   0  -0.198   5.2863  -0.4777   0.1771
 0S4  O30  O  O2    0  -0.465   4.0752  -0.7007  -0.5179
 0S4  C31  C  CH1   0   0.045   6.3116  -1.4668  -0.3597
 0S4  O32  O  OH1   0  -0.662   5.8970  -2.7907  -0.1052
 0S4  C33  C  CH3   0  -0.714  -5.3898   2.1132  -1.1392
 0S4  H1   H  HCR6  0   0.275  -3.2105  -1.4465   0.9706
 0S4  H2   H  HCR6  0   0.240  -2.9712   3.1670  -0.7070
 0S4  H3   H  HCR6  0   0.254  -1.1483  -0.2075   1.1840
 0S4  H4   H  HCH2  0   0.224  -1.3117   4.2834  -0.2869
 0S4  H5   H  HCH2  0   0.236   0.4159   4.1641  -0.1461
 0S4  H6   H  HCH2  0   0.224   0.1506   3.6800   2.0615
 0S4  H7   H  HCH2  0   0.236  -1.5810   3.6275   1.9367
 0S4  H8   H  HCH3  0   0.228  -1.6656   1.4318   3.0812
 0S4  H9   H  HCH3  0   0.222   0.0921   1.3304   3.0905
 0S4  H10  H  HCH3  0   0.232  -0.7253   2.5735   4.0278
 0S4  H11  H  HCH3  0   0.221  -1.1885   2.7113  -2.3212
 0S4  H12  H  HCH3  0   0.232  -0.3502   4.2433  -2.5153
 0S4  H13  H  HCH3  0   0.229   0.5660   2.7806  -2.1884
 0S4  H14  H  HCR6  0   0.243  -0.1752   0.3509  -1.2889
 0S4  H15  H  HCH3  0   0.239   2.5985  -1.0292  -2.8079
 0S4  H16  H  HCH3  0   0.240   2.0734  -2.2292  -1.6437
 0S4  H17  H  HCH3  0   0.239   0.8784  -1.2894  -2.5340
 0S4  H18  H  HCR6  0   0.270   3.8648   1.2614   1.3570
 0S4  H19  H  HCR6  0   0.246   1.8632   2.5269   1.7779
 0S4  H20  H  HOH1  0   0.481  -8.8347  -4.0683  -0.8906
 0S4  H21  H  HCH2  0   0.255  -4.9765  -2.4733  -0.1475
 0S4  H22  H  HCH2  0   0.267  -5.4156  -1.7936   1.4223
 0S4  H23  H  HNH1  0   0.420  -6.5058  -4.1016  -0.0114
 0S4  H24  H  HCH3  0   0.228   8.4405  -3.2430  -0.1384
 0S4  H25  H  HCH3  0   0.222   8.6385  -2.2233  -1.5643
 0S4  H26  H  HCH3  0   0.224   9.7188  -2.0330  -0.1851
 0S4  H27  H  HCH3  0   0.223   7.5528  -2.2001   2.0647
 0S4  H28  H  HCH3  0   0.239   8.8784  -1.0589   1.9749
 0S4  H29  H  HCH3  0   0.233   7.2334  -0.4641   2.1332
 0S4  H30  H  HCH3  0   0.234   9.2693   0.3316  -0.1556
 0S4  H31  H  HCH3  0   0.229   8.0695   0.2952  -1.4440
 0S4  H32  H  HCH3  0   0.229   7.6764   1.0153   0.1181
 0S4  H33  H  HCH2  0   0.231   5.6228   0.5526   0.0266
 0S4  H34  H  HCH2  0   0.220   5.1392  -0.6220   1.2556
 0S4  H35  H  HCH1  0   0.230   6.3214  -1.3743  -1.4525
 0S4  H36  H  HOH1  0   0.441   5.8690  -2.9306   0.8474
 0S4  H37  H  HCH3  0   0.242  -6.2535   2.1541  -0.4737
 0S4  H38  H  HCH3  0   0.240  -5.1532   3.1320  -1.4424
 0S4  H39  H  HCH3  0   0.242  -5.7025   1.5676  -2.0311

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
 0S4  C26  C25  single    1.531  0.020  1.531
 0S4  C28  C25  single    1.532  0.020  1.532
 0S4  C25  C27  single    1.531  0.020  1.531
 0S4  C25  C31  single    1.547  0.020  1.547
 0S4  C31  C29  single    1.522  0.020  1.522
 0S4  C31  O32  single    1.410  0.020  1.410
 0S4  C29  O30  single    1.414  0.020  1.414
 0S4  O30  C15  single    1.349  0.020  1.349
 0S4  C17  C15  aromatic  1.389  0.020  1.389
 0S4  C17  C18  aromatic  1.392  0.020  1.392
 0S4  C15  C14  aromatic  1.403  0.020  1.403
 0S4  O22  N23  single    1.361  0.020  1.361
 0S4  C18  C8   aromatic  1.387  0.020  1.387
 0S4  N23  C21  single    1.345  0.020  1.345
 0S4  C12  C9   single    1.521  0.020  1.521
 0S4  C14  C16  single    1.500  0.020  1.500
 0S4  C14  C13  aromatic  1.385  0.020  1.385
 0S4  O19  C2   single    1.354  0.020  1.354
 0S4  O19  C20  single    1.400  0.020  1.400
 0S4  C1   C2   aromatic  1.389  0.020  1.389
 0S4  C1   C6   aromatic  1.389  0.020  1.389
 0S4  C8   C13  aromatic  1.398  0.020  1.398
 0S4  C8   C7   single    1.527  0.020  1.527
 0S4  C2   C3   aromatic  1.399  0.020  1.399
 0S4  C6   C5   aromatic  1.390  0.020  1.390
 0S4  C21  C20  single    1.518  0.020  1.518
 0S4  C21  O24  double    1.213  0.020  1.213
 0S4  C3   C33  single    1.500  0.020  1.500
 0S4  C3   C4   aromatic  1.389  0.020  1.389
 0S4  C5   C4   aromatic  1.396  0.020  1.396
 0S4  C5   C7   single    1.527  0.020  1.527
 0S4  C9   C7   single    1.550  0.020  1.550
 0S4  C7   C10  single    1.551  0.020  1.551
 0S4  C10  C11  single    1.521  0.020  1.521
 0S4  C1   H1   single    0.930  0.020  1.080
 0S4  C4   H2   single    0.930  0.020  1.080
 0S4  C6   H3   single    0.930  0.020  1.080
 0S4  C9   H4   single    0.970  0.020  1.090
 0S4  C9   H5   single    0.970  0.020  1.090
 0S4  C10  H6   single    0.970  0.020  1.090
 0S4  C10  H7   single    0.970  0.020  1.090
 0S4  C11  H8   single    0.970  0.020  1.090
 0S4  C11  H9   single    0.970  0.020  1.090
 0S4  C11  H10  single    0.970  0.020  1.090
 0S4  C12  H11  single    0.970  0.020  1.090
 0S4  C12  H12  single    0.970  0.020  1.090
 0S4  C12  H13  single    0.970  0.020  1.090
 0S4  C13  H14  single    0.930  0.020  1.080
 0S4  C16  H15  single    0.970  0.020  1.090
 0S4  C16  H16  single    0.970  0.020  1.090
 0S4  C16  H17  single    0.970  0.020  1.090
 0S4  C17  H18  single    0.930  0.020  1.080
 0S4  C18  H19  single    0.930  0.020  1.080
 0S4  O22  H20  single    0.850  0.020  0.980
 0S4  C20  H21  single    0.970  0.020  1.090
 0S4  C20  H22  single    0.970  0.020  1.090
 0S4  N23  H23  single    0.890  0.020  1.040
 0S4  C26  H24  single    0.970  0.020  1.090
 0S4  C26  H25  single    0.970  0.020  1.090
 0S4  C26  H26  single    0.970  0.020  1.090
 0S4  C27  H27  single    0.970  0.020  1.090
 0S4  C27  H28  single    0.970  0.020  1.090
 0S4  C27  H29  single    0.970  0.020  1.090
 0S4  C28  H30  single    0.970  0.020  1.090
 0S4  C28  H31  single    0.970  0.020  1.090
 0S4  C28  H32  single    0.970  0.020  1.090
 0S4  C29  H33  single    0.970  0.020  1.090
 0S4  C29  H34  single    0.970  0.020  1.090
 0S4  C31  H35  single    0.970  0.020  1.090
 0S4  O32  H36  single    0.850  0.020  0.980
 0S4  C33  H37  single    0.970  0.020  1.090
 0S4  C33  H38  single    0.970  0.020  1.090
 0S4  C33  H39  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
 0S4  H1   C1   C6   118.53  3.000
 0S4  H1   C1   C2   121.47  3.000
 0S4  C6   C1   C2   120.00  3.000
 0S4  O19  C2   C3   115.82  3.000
 0S4  C3   C2   C1   119.95  3.000
 0S4  O19  C2   C1   124.23  3.000
 0S4  C33  C3   C4   121.14  3.000
 0S4  C4   C3   C2   118.28  3.000
 0S4  C33  C3   C2   120.58  3.000
 0S4  H2   C4   C5   119.87  3.000
 0S4  H2   C4   C3   116.89  3.000
 0S4  C5   C4   C3   123.24  3.000
 0S4  C7   C5   C6   121.02  3.000
 0S4  C7   C5   C4   122.13  3.000
 0S4  C6   C5   C4   116.67  3.000
 0S4  H3   C6   C5   120.06  3.000
 0S4  H3   C6   C1   118.08  3.000
 0S4  C5   C6   C1   121.86  3.000
 0S4  C10  C7   C9   105.44  3.000
 0S4  C10  C7   C8   112.54  3.000
 0S4  C9   C7   C8   107.17  3.000
 0S4  C10  C7   C5   107.23  3.000
 0S4  C9   C7   C5   112.67  3.000
 0S4  C8   C7   C5   111.69  3.000
 0S4  C18  C8   C13  116.63  3.000
 0S4  C13  C8   C7   121.04  3.000
 0S4  C18  C8   C7   122.11  3.000
 0S4  H5   C9   H4   105.16  3.000
 0S4  H5   C9   C12  108.74  3.000
 0S4  H4   C9   C12  109.54  3.000
 0S4  H5   C9   C7   106.73  3.000
 0S4  H4   C9   C7   108.91  3.000
 0S4  C12  C9   C7   117.08  3.000
 0S4  H7   C10  H6   105.08  3.000
 0S4  H7   C10  C11  108.89  3.000
 0S4  H6   C10  C11  109.26  3.000
 0S4  H7   C10  C7   106.88  3.000
 0S4  H6   C10  C7   108.56  3.000
 0S4  C11  C10  C7   117.46  3.000
 0S4  H10  C11  H9   107.46  3.000
 0S4  H10  C11  H8   107.30  3.000
 0S4  H9   C11  H8   107.76  3.000
 0S4  H10  C11  C10  109.85  3.000
 0S4  H9   C11  C10  112.16  3.000
 0S4  H8   C11  C10  112.08  3.000
 0S4  H13  C12  H12  107.32  3.000
 0S4  H13  C12  H11  107.71  3.000
 0S4  H12  C12  H11  107.30  3.000
 0S4  H13  C12  C9   111.84  3.000
 0S4  H12  C12  C9   109.93  3.000
 0S4  H11  C12  C9   112.51  3.000
 0S4  H14  C13  C14  117.45  3.000
 0S4  H14  C13  C8   119.24  3.000
 0S4  C14  C13  C8   123.30  3.000
 0S4  C16  C14  C15  120.39  3.000
 0S4  C16  C14  C13  121.20  3.000
 0S4  C15  C14  C13  118.41  3.000
 0S4  O30  C15  C17  124.46  3.000
 0S4  C17  C15  C14  119.68  3.000
 0S4  O30  C15  C14  115.86  3.000
 0S4  H17  C16  H16  107.78  3.000
 0S4  H17  C16  H15  107.72  3.000
 0S4  H16  C16  H15  106.80  3.000
 0S4  H17  C16  C14  110.71  3.000
 0S4  H16  C16  C14  111.82  3.000
 0S4  H15  C16  C14  111.80  3.000
 0S4  H18  C17  C18  118.46  3.000
 0S4  H18  C17  C15  121.40  3.000
 0S4  C18  C17  C15  120.15  3.000
 0S4  H19  C18  C17  117.36  3.000
 0S4  H19  C18  C8   120.81  3.000
 0S4  C17  C18  C8   121.82  3.000
 0S4  C20  O19  C2   118.44  3.000
 0S4  H20  O22  N23  106.08  3.000
 0S4  H22  C20  H21  107.20  3.000
 0S4  H22  C20  C21  107.63  3.000
 0S4  H21  C20  C21  111.39  3.000
 0S4  H22  C20  O19  111.72  3.000
 0S4  H21  C20  O19  111.82  3.000
 0S4  C21  C20  O19  107.04  3.000
 0S4  O24  C21  N23  124.54  3.000
 0S4  O24  C21  C20  123.03  3.000
 0S4  N23  C21  C20  112.43  3.000
 0S4  H23  N23  C21  122.26  3.000
 0S4  H23  N23  O22  114.61  3.000
 0S4  C21  N23  O22  119.56  3.000
 0S4  C31  C25  C28  109.89  3.000
 0S4  C31  C25  C27  111.62  3.000
 0S4  C28  C25  C27  109.30  3.000
 0S4  C31  C25  C26  108.51  3.000
 0S4  C27  C25  C26  109.40  3.000
 0S4  C28  C25  C26  108.04  3.000
 0S4  H26  C26  H25  107.57  3.000
 0S4  H26  C26  H24  107.67  3.000
 0S4  H25  C26  H24  107.89  3.000
 0S4  H26  C26  C25  110.27  3.000
 0S4  H25  C26  C25  111.03  3.000
 0S4  H24  C26  C25  112.22  3.000
 0S4  H29  C27  H28  107.10  3.000
 0S4  H29  C27  H27  107.89  3.000
 0S4  H28  C27  H27  106.57  3.000
 0S4  H29  C27  C25  112.22  3.000
 0S4  H28  C27  C25  110.24  3.000
 0S4  H27  C27  C25  112.51  3.000
 0S4  H32  C28  H31  107.84  3.000
 0S4  H32  C28  H30  107.08  3.000
 0S4  H31  C28  H30  107.48  3.000
 0S4  H32  C28  C25  112.90  3.000
 0S4  H31  C28  C25  111.36  3.000
 0S4  H30  C28  C25  109.94  3.000
 0S4  H34  C29  H33  107.46  3.000
 0S4  H34  C29  C31  110.56  3.000
 0S4  H33  C29  C31  110.86  3.000
 0S4  H34  C29  O30  110.32  3.000
 0S4  H33  C29  O30  110.14  3.000
 0S4  C31  C29  O30  107.52  3.000
 0S4  C29  O30  C15  118.85  3.000
 0S4  H35  C31  O32  105.17  3.000
 0S4  H35  C31  C29  107.61  3.000
 0S4  O32  C31  C29  110.38  3.000
 0S4  H35  C31  C25  106.92  3.000
 0S4  O32  C31  C25  112.89  3.000
 0S4  C29  C31  C25  113.33  3.000
 0S4  H36  O32  C31  108.87  3.000
 0S4  H39  C33  H38  107.60  3.000
 0S4  H39  C33  H37  106.88  3.000
 0S4  H38  C33  H37  107.86  3.000
 0S4  H39  C33  C3   111.72  3.000
 0S4  H38  C33  C3   110.67  3.000
 0S4  H37  C33  C3   111.89  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
 0S4  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 0S4  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 0S4  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 0S4  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 0S4  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 0S4  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 0S4  CONST_07  C15  C17  C18  C8      0.00   0.0  0
 0S4  CONST_08  C15  C14  C13  C8      0.00   0.0  0
 0S4  CONST_09  C17  C15  C14  C13     0.00   0.0  0
 0S4  CONST_10  C17  C18  C8   C13     0.00   0.0  0
 0S4  CONST_11  C18  C17  C15  C14     0.00   0.0  0
 0S4  CONST_12  C18  C8   C13  C14     0.00   0.0  0
 0S4  CONST_13  C33  C3   C2   C1    180.00   0.0  0
 0S4  CONST_14  C7   C5   C6   C1    180.00   0.0  0
 0S4  CONST_15  C7   C5   C4   C3    180.00   0.0  0
 0S4  CONST_16  O19  C2   C3   C4    180.00   0.0  0
 0S4  CONST_17  C33  C3   C4   C5    180.00   0.0  0
 0S4  CONST_18  O19  C2   C1   C6    180.00   0.0  0
 0S4  CONST_19  C17  C18  C8   C7    180.00   0.0  0
 0S4  CONST_20  C14  C13  C8   C7    180.00   0.0  0
 0S4  CONST_21  C16  C14  C13  C8    180.00   0.0  0
 0S4  CONST_22  O30  C15  C14  C13   180.00   0.0  0
 0S4  CONST_23  C17  C15  C14  C16   180.00   0.0  0
 0S4  CONST_24  O30  C15  C17  C18   180.00   0.0  0
 0S4  CONST_25  H3   C6   C1   C2    180.00   0.0  0
 0S4  CONST_26  H2   C4   C3   C2    180.00   0.0  0
 0S4  CONST_27  H1   C1   C2   C3    180.00   0.0  0
 0S4  CONST_28  H18  C17  C18  C8    180.00   0.0  0
 0S4  CONST_29  H19  C18  C8   C13   180.00   0.0  0
 0S4  CONST_30  H14  C13  C14  C15   180.00   0.0  0
 0S4  CONST_31  C20  C21  N23  O22   180.00   0.0  0
 0S4  CONST_32  O24  C21  N23  O22     0.00   0.0  0
 0S4  CONST_33  H23  N23  C21  C20     0.00   0.0  0
 0S4  Var_01    C8   C7   C5   C4   -144.43  30.0  2
 0S4  Var_02    C18  C8   C7   C5   -148.99  30.0  2
 0S4  Var_03    H37  C33  C3   C2     59.26  30.0  2
 0S4  Var_04    H15  C16  C14  C13   120.80  30.0  2
 0S4  Var_05    C21  C20  O19  C2    173.52  30.0  3
 0S4  Var_06    C12  C9   C7   C5    -63.49  30.0  3
 0S4  Var_07    C11  C10  C7   C5     62.82  30.0  3
 0S4  Var_08    C31  C29  O30  C15   179.81  30.0  1
 0S4  Var_09    N23  C21  C20  O19   146.25  30.0  1
 0S4  Var_10    H11  C12  C9   C7     56.22  30.0  3
 0S4  Var_11    H8   C11  C10  C7    -65.75  30.0  3
 0S4  Var_12    H30  C28  C25  C26   -53.03  30.0  3
 0S4  Var_13    H27  C27  C25  C26   -60.75  30.0  3
 0S4  Var_14    H24  C26  C25  C27    59.27  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
 0S4  chir_01  C31  C25  C29  O32  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
 0S4  plan-1  C1   0.020
 0S4  plan-1  C2   0.020
 0S4  plan-1  C3   0.020
 0S4  plan-1  C4   0.020
 0S4  plan-1  C5   0.020
 0S4  plan-1  C6   0.020
 0S4  plan-1  C7   0.020
 0S4  plan-1  O19  0.020
 0S4  plan-1  C33  0.020
 0S4  plan-1  H1   0.020
 0S4  plan-1  H2   0.020
 0S4  plan-1  H3   0.020
 0S4  plan-2  C7   0.020
 0S4  plan-2  C8   0.020
 0S4  plan-2  C13  0.020
 0S4  plan-2  C14  0.020
 0S4  plan-2  C15  0.020
 0S4  plan-2  C16  0.020
 0S4  plan-2  C17  0.020
 0S4  plan-2  C18  0.020
 0S4  plan-2  O30  0.020
 0S4  plan-2  H14  0.020
 0S4  plan-2  H18  0.020
 0S4  plan-2  H19  0.020
 0S4  plan-3  O22  0.020
 0S4  plan-3  C20  0.020
 0S4  plan-3  C21  0.020
 0S4  plan-3  N23  0.020
 0S4  plan-3  O24  0.020
 0S4  plan-3  H23  0.020

