# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:53:20 2021
#   Inital geometry file: a 183 line input string
#   Ligand name: 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3Oc2cc1OCCCCCCC(O)=O
#
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
 M36  M36  '7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid'  ligand  75  39  .  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_M36
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
 M36  O16  O  O     0  -0.481  -26.2320  -11.3445  -30.1821
 M36  C10  C  CR6   0   0.499  -26.2838  -10.5749  -29.2146
 M36  C9   C  CR66  0  -0.325  -26.6081  -11.0885  -27.8989
 M36  C14  C  CR6   0   0.348  -26.9089  -12.4592  -27.7040
 M36  O17  O  OH1   0  -0.620  -26.8988  -13.3048  -28.7254
 M36  C13  C  CR6   0  -0.159  -27.2142  -12.9433  -26.4354
 M36  C26  C  C1    0  -0.191  -27.4517  -14.3474  -26.1456
 M36  C25  C  C1    0  -0.260  -27.9115  -14.7053  -24.9485
 M36  C24  C  CT    0   0.143  -28.2642  -13.6717  -23.9169
 M36  C28  C  CH3   0  -0.648  -29.7406  -13.3016  -24.0251
 M36  C27  C  CH3   0  -0.663  -27.9171  -14.1443  -22.5156
 M36  O23  O  O2    0  -0.488  -27.4737  -12.4758  -24.1191
 M36  C12  C  CR6   0   0.404  -27.2230  -12.0447  -25.3566
 M36  C11  C  CR16  0  -0.504  -26.9193  -10.6993  -25.5124
 M36  C8   C  CR66  0   0.394  -26.6131  -10.2509  -26.7838
 M36  O7   O  O     0  -0.481  -26.3166   -8.9489  -26.9142
 M36  C5   C  CR66  0  -0.126  -26.0246   -9.1418  -29.3046
 M36  C4   C  CR66  0   0.364  -26.0364   -8.4049  -28.1172
 M36  C3   C  CR16  0  -0.522  -25.7514   -7.0474  -28.0694
 M36  C6   C  CR6   0   0.025  -25.7411   -8.4535  -30.5183
 M36  C15  C  CH2   0  -0.573  -25.7530   -9.1330  -31.8671
 M36  C19  C  C1    0  -0.241  -27.1542   -9.3904  -32.3488
 M36  C20  C  C     0   0.089  -27.6046  -10.4613  -33.0044
 M36  C21  C  CH3   0  -0.713  -26.7737  -11.6509  -33.3758
 M36  C22  C  CH3   0  -0.707  -29.0394  -10.5447  -33.4397
 M36  C1   C  CR6   0   0.209  -25.4667   -7.0998  -30.4717
 M36  O38  O  O2    0  -0.484  -25.1486   -6.4007  -31.5935
 M36  C39  C  CH3   0  -0.413  -26.2327   -5.7097  -32.2022
 M36  C2   C  CR6   0   0.370  -25.4559   -6.3903  -29.2466
 M36  O18  O  O2    0  -0.451  -25.1478   -5.1002  -29.3295
 M36  C29  C  CH2   0  -0.184  -25.0179   -4.3386  -28.1312
 M36  C30  C  CH2   0  -0.463  -24.6037   -2.9336  -28.5139
 M36  C31  C  CH2   0  -0.440  -24.4247   -2.0289  -27.2965
 M36  C32  C  CH2   0  -0.426  -23.2266   -2.3860  -26.4229
 M36  C33  C  CH2   0  -0.424  -23.0506   -1.4134  -25.2621
 M36  C34  C  CH2   0  -0.581  -21.8934   -1.7629  -24.3390
 M36  C35  C  C     0   0.547  -20.5339   -1.5679  -24.9537
 M36  O37  O  OH1   0  -0.596  -19.5858   -2.2098  -24.2768
 M36  O36  O  O     0  -0.447  -20.2989   -0.8887  -25.9226
 M36  H1   H  HOH1  0   0.482  -26.6436  -12.7782  -29.5285
 M36  H2   H  H     0   0.259  -27.2306  -15.0911  -26.8996
 M36  H3   H  H     0   0.264  -28.0850  -15.7442  -24.6972
 M36  H4   H  HCH3  0   0.241  -30.0124  -12.5512  -23.2804
 M36  H5   H  HCH3  0   0.240  -29.9799  -12.9141  -25.0168
 M36  H6   H  HCH3  0   0.242  -30.3583  -14.1842  -23.8566
 M36  H7   H  HCH3  0   0.245  -28.1393  -13.3720  -21.7782
 M36  H8   H  HCH3  0   0.238  -28.5072  -15.0248  -22.2632
 M36  H9   H  HCH3  0   0.245  -26.8627  -14.4103  -22.4364
 M36  H10  H  HCR6  0   0.281  -26.9205  -10.0244  -24.6671
 M36  H11  H  HCR6  0   0.307  -25.7663   -6.5417  -27.1137
 M36  H12  H  HCH2  0   0.270  -25.1723  -10.0507  -31.8312
 M36  H13  H  HCH2  0   0.267  -25.2454   -8.4796  -32.5789
 M36  H14  H  H     0   0.225  -27.8613   -8.5870  -32.1551
 M36  H15  H  HCH3  0   0.238  -25.7316  -11.5657  -33.0791
 M36  H16  H  HCH3  0   0.232  -27.1784  -12.5574  -32.9197
 M36  H17  H  HCH3  0   0.230  -26.8009  -11.8088  -34.4571
 M36  H18  H  HCH3  0   0.234  -29.6112   -9.6657  -33.1428
 M36  H19  H  HCH3  0   0.230  -29.1165  -10.6484  -34.5252
 M36  H20  H  HCH3  0   0.230  -29.5258  -11.4252  -33.0108
 M36  H21  H  HCH3  0   0.242  -25.8162   -5.1137  -33.0118
 M36  H22  H  HCH3  0   0.223  -26.9682   -6.4022  -32.6204
 M36  H23  H  HCH3  0   0.229  -26.7394   -5.0428  -31.5015
 M36  H24  H  HCH2  0   0.231  -25.9720   -4.3190  -27.5927
 M36  H25  H  HCH2  0   0.234  -24.2761   -4.8116  -27.4803
 M36  H26  H  HCH2  0   0.232  -23.6702   -2.9676  -29.0833
 M36  H27  H  HCH2  0   0.243  -25.3645   -2.5077  -29.1727
 M36  H28  H  HCH2  0   0.219  -25.3383   -2.0375  -26.6923
 M36  H29  H  HCH2  0   0.234  -24.3092   -1.0010  -27.6509
 M36  H30  H  HCH2  0   0.222  -22.3262   -2.3981  -27.0441
 M36  H31  H  HCH2  0   0.219  -23.3348   -3.3980  -26.0208
 M36  H32  H  HCH2  0   0.235  -23.9656   -1.4067  -24.6644
 M36  H33  H  HCH2  0   0.226  -22.9290   -0.3964  -25.6429
 M36  H34  H  HCH2  0   0.266  -21.9831   -2.7882  -23.9719
 M36  H35  H  HCH2  0   0.291  -21.9229   -1.1274  -23.4471
 M36  H36  H  HOH1  0   0.477  -18.7194   -2.0308  -24.6715

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
 M36  C22  C20  single    1.502  0.020  1.502
 M36  C21  C20  single    1.498  0.020  1.498
 M36  C20  C19  double    1.334  0.020  1.334
 M36  C19  C15  single    1.504  0.020  1.504
 M36  C39  O38  single    1.422  0.020  1.422
 M36  C15  C6   single    1.510  0.020  1.510
 M36  O38  C1   single    1.360  0.020  1.360
 M36  O16  C10  double    1.237  0.020  1.237
 M36  C6   C1   aromatic  1.382  0.020  1.382
 M36  C6   C5   aromatic  1.424  0.020  1.424
 M36  C1   C2   aromatic  1.416  0.020  1.416
 M36  C10  C5   single    1.459  0.020  1.459
 M36  C10  C9   single    1.449  0.020  1.449
 M36  O17  C14  single    1.326  0.020  1.326
 M36  C5   C4   aromatic  1.398  0.020  1.398
 M36  O36  C35  double    1.206  0.020  1.206
 M36  C2   O18  single    1.329  0.020  1.329
 M36  C2   C3   aromatic  1.380  0.020  1.380
 M36  O18  C29  single    1.426  0.020  1.426
 M36  O37  C35  single    1.330  0.020  1.330
 M36  C35  C34  single    1.505  0.020  1.505
 M36  C9   C14  aromatic  1.417  0.020  1.417
 M36  C9   C8   aromatic  1.395  0.020  1.395
 M36  C14  C13  aromatic  1.392  0.020  1.392
 M36  C4   C3   aromatic  1.388  0.020  1.388
 M36  C4   O7   single    1.350  0.020  1.350
 M36  C29  C30  single    1.514  0.020  1.514
 M36  C34  C33  single    1.521  0.020  1.521
 M36  C32  C33  single    1.525  0.020  1.525
 M36  C32  C31  single    1.525  0.020  1.525
 M36  C30  C31  single    1.527  0.020  1.527
 M36  C13  C26  single    1.453  0.020  1.453
 M36  C13  C12  aromatic  1.404  0.020  1.404
 M36  C8   O7   single    1.342  0.020  1.342
 M36  C8   C11  aromatic  1.382  0.020  1.382
 M36  C26  C25  double    1.331  0.020  1.331
 M36  C25  C24  single    1.502  0.020  1.502
 M36  C12  C11  aromatic  1.388  0.020  1.388
 M36  C12  O23  single    1.334  0.020  1.334
 M36  C28  C24  single    1.526  0.020  1.526
 M36  C24  O23  single    1.448  0.020  1.448
 M36  C24  C27  single    1.519  0.020  1.519
 M36  O17  H1   single    0.850  0.020  0.980
 M36  C26  H2   single    0.930  0.020  1.080
 M36  C25  H3   single    0.930  0.020  1.080
 M36  C28  H4   single    0.970  0.020  1.090
 M36  C28  H5   single    0.970  0.020  1.090
 M36  C28  H6   single    0.970  0.020  1.090
 M36  C27  H7   single    0.970  0.020  1.090
 M36  C27  H8   single    0.970  0.020  1.090
 M36  C27  H9   single    0.970  0.020  1.090
 M36  C11  H10  single    0.930  0.020  1.080
 M36  C3   H11  single    0.930  0.020  1.080
 M36  C15  H12  single    0.970  0.020  1.090
 M36  C15  H13  single    0.970  0.020  1.090
 M36  C19  H14  single    0.930  0.020  1.080
 M36  C21  H15  single    0.970  0.020  1.090
 M36  C21  H16  single    0.970  0.020  1.090
 M36  C21  H17  single    0.970  0.020  1.090
 M36  C22  H18  single    0.970  0.020  1.090
 M36  C22  H19  single    0.970  0.020  1.090
 M36  C22  H20  single    0.970  0.020  1.090
 M36  C39  H21  single    0.970  0.020  1.090
 M36  C39  H22  single    0.970  0.020  1.090
 M36  C39  H23  single    0.970  0.020  1.090
 M36  C29  H24  single    0.970  0.020  1.090
 M36  C29  H25  single    0.970  0.020  1.090
 M36  C30  H26  single    0.970  0.020  1.090
 M36  C30  H27  single    0.970  0.020  1.090
 M36  C31  H28  single    0.970  0.020  1.090
 M36  C31  H29  single    0.970  0.020  1.090
 M36  C32  H30  single    0.970  0.020  1.090
 M36  C32  H31  single    0.970  0.020  1.090
 M36  C33  H32  single    0.970  0.020  1.090
 M36  C33  H33  single    0.970  0.020  1.090
 M36  C34  H34  single    0.970  0.020  1.090
 M36  C34  H35  single    0.970  0.020  1.090
 M36  O37  H36  single    0.850  0.020  0.980

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
 M36  C5   C10  C9   116.35  3.000
 M36  C9   C10  O16  119.92  3.000
 M36  C5   C10  O16  123.72  3.000
 M36  C8   C9   C14  118.06  3.000
 M36  C8   C9   C10  120.92  3.000
 M36  C14  C9   C10  121.02  3.000
 M36  C13  C14  O17  118.81  3.000
 M36  C13  C14  C9   120.56  3.000
 M36  O17  C14  C9   120.62  3.000
 M36  H1   O17  C14  106.65  3.000
 M36  C12  C13  C26  117.66  3.000
 M36  C12  C13  C14  118.63  3.000
 M36  C26  C13  C14  123.62  3.000
 M36  H2   C26  C25  120.82  3.000
 M36  H2   C26  C13  119.46  3.000
 M36  C25  C26  C13  119.70  3.000
 M36  H3   C25  C24  117.59  3.000
 M36  H3   C25  C26  121.46  3.000
 M36  C24  C25  C26  120.90  3.000
 M36  O23  C24  C27  105.14  3.000
 M36  C27  C24  C28  111.22  3.000
 M36  O23  C24  C28  108.54  3.000
 M36  C27  C24  C25  111.45  3.000
 M36  O23  C24  C25  110.13  3.000
 M36  C28  C24  C25  110.20  3.000
 M36  H6   C28  H5   107.67  3.000
 M36  H6   C28  H4   108.06  3.000
 M36  H5   C28  H4   108.74  3.000
 M36  H6   C28  C24  109.92  3.000
 M36  H5   C28  C24  111.27  3.000
 M36  H4   C28  C24  111.06  3.000
 M36  H9   C27  H8   108.05  3.000
 M36  H9   C27  H7   108.71  3.000
 M36  H8   C27  H7   107.77  3.000
 M36  H9   C27  C24  111.34  3.000
 M36  H8   C27  C24  109.96  3.000
 M36  H7   C27  C24  110.91  3.000
 M36  C12  O23  C24  119.95  3.000
 M36  C11  C12  O23  117.29  3.000
 M36  O23  C12  C13  120.46  3.000
 M36  C11  C12  C13  122.19  3.000
 M36  H10  C11  C8   121.10  3.000
 M36  H10  C11  C12  121.12  3.000
 M36  C8   C11  C12  117.78  3.000
 M36  O7   C8   C11  116.95  3.000
 M36  C11  C8   C9   122.77  3.000
 M36  O7   C8   C9   120.28  3.000
 M36  C4   O7   C8   121.58  3.000
 M36  C6   C5   C4   118.10  3.000
 M36  C4   C5   C10  117.64  3.000
 M36  C6   C5   C10  124.25  3.000
 M36  C3   C4   C5   122.91  3.000
 M36  C3   C4   O7   113.96  3.000
 M36  C5   C4   O7   123.13  3.000
 M36  H11  C3   C2   122.28  3.000
 M36  H11  C3   C4   119.02  3.000
 M36  C2   C3   C4   118.70  3.000
 M36  C1   C6   C15  118.19  3.000
 M36  C1   C6   C5   118.97  3.000
 M36  C15  C6   C5   122.83  3.000
 M36  H13  C15  H12  106.18  3.000
 M36  H13  C15  C19  109.08  3.000
 M36  H12  C15  C19  111.35  3.000
 M36  H13  C15  C6   108.02  3.000
 M36  H12  C15  C6   110.26  3.000
 M36  C19  C15  C6   111.74  3.000
 M36  H14  C19  C20  117.46  3.000
 M36  H14  C19  C15  114.97  3.000
 M36  C20  C19  C15  127.54  3.000
 M36  C22  C20  C21  114.46  3.000
 M36  C21  C20  C19  124.90  3.000
 M36  C22  C20  C19  120.64  3.000
 M36  H17  C21  H16  106.50  3.000
 M36  H17  C21  H15  107.77  3.000
 M36  H16  C21  H15  107.84  3.000
 M36  H17  C21  C20  110.25  3.000
 M36  H16  C21  C20  110.49  3.000
 M36  H15  C21  C20  113.70  3.000
 M36  H20  C22  H19  106.36  3.000
 M36  H20  C22  H18  108.01  3.000
 M36  H19  C22  H18  108.06  3.000
 M36  H20  C22  C20  110.86  3.000
 M36  H19  C22  C20  111.13  3.000
 M36  H18  C22  C20  112.18  3.000
 M36  C2   C1   O38  117.03  3.000
 M36  C2   C1   C6   121.44  3.000
 M36  O38  C1   C6   121.49  3.000
 M36  C39  O38  C1   115.12  3.000
 M36  H23  C39  H22  108.67  3.000
 M36  H23  C39  H21  108.69  3.000
 M36  H22  C39  H21  108.65  3.000
 M36  H23  C39  O38  112.07  3.000
 M36  H22  C39  O38  111.64  3.000
 M36  H21  C39  O38  107.02  3.000
 M36  O18  C2   C1   115.74  3.000
 M36  O18  C2   C3   124.40  3.000
 M36  C1   C2   C3   119.85  3.000
 M36  C29  O18  C2   119.16  3.000
 M36  H25  C29  H24  107.80  3.000
 M36  H25  C29  C30  111.47  3.000
 M36  H24  C29  C30  110.24  3.000
 M36  H25  C29  O18  109.31  3.000
 M36  H24  C29  O18  110.07  3.000
 M36  C30  C29  O18  107.95  3.000
 M36  H27  C30  H26  107.00  3.000
 M36  H27  C30  C31  109.34  3.000
 M36  H26  C30  C31  109.47  3.000
 M36  H27  C30  C29  108.88  3.000
 M36  H26  C30  C29  109.65  3.000
 M36  C31  C30  C29  112.35  3.000
 M36  H29  C31  H28  105.92  3.000
 M36  H29  C31  C32  108.83  3.000
 M36  H28  C31  C32  109.72  3.000
 M36  H29  C31  C30  108.12  3.000
 M36  H28  C31  C30  109.71  3.000
 M36  C32  C31  C30  114.20  3.000
 M36  H31  C32  H30  106.25  3.000
 M36  H31  C32  C33  108.76  3.000
 M36  H30  C32  C33  110.15  3.000
 M36  H31  C32  C31  110.44  3.000
 M36  H30  C32  C31  108.90  3.000
 M36  C33  C32  C31  112.18  3.000
 M36  H33  C33  H32  106.14  3.000
 M36  H33  C33  C34  109.93  3.000
 M36  H32  C33  C34  107.85  3.000
 M36  H33  C33  C32  109.95  3.000
 M36  H32  C33  C32  108.88  3.000
 M36  C34  C33  C32  113.79  3.000
 M36  H35  C34  H34  105.58  3.000
 M36  H35  C34  C35  106.37  3.000
 M36  H34  C34  C35  109.45  3.000
 M36  H35  C34  C33  109.89  3.000
 M36  H34  C34  C33  110.92  3.000
 M36  C35  C34  C33  114.19  3.000
 M36  O36  C35  O37  122.79  3.000
 M36  O37  C35  C34  111.94  3.000
 M36  O36  C35  C34  125.25  3.000
 M36  H36  O37  C35  109.94  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
 M36  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 M36  CONST_02  C12  C11  C8   C9      0.00   0.0  0
 M36  CONST_03  C11  C8   C9   C14     0.00   0.0  0
 M36  CONST_04  C11  C12  C13  C14     0.00   0.0  0
 M36  CONST_05  C8   C9   C14  C13     0.00   0.0  0
 M36  CONST_06  C8   C11  C12  C13     0.00   0.0  0
 M36  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 M36  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 M36  CONST_09  C1   C6   C5   C4      0.00   0.0  0
 M36  CONST_10  C1   C2   C3   C4      0.00   0.0  0
 M36  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 M36  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 M36  CONST_13  C15  C6   C5   C10     0.00   0.0  0
 M36  CONST_14  O17  C14  C9   C10     0.00   0.0  0
 M36  CONST_15  C8   C9   C14  O17   180.00   0.0  0
 M36  CONST_16  C26  C13  C14  O17     0.00   0.0  0
 M36  CONST_17  C12  C13  C14  O17   180.00   0.0  0
 M36  CONST_18  O38  C1   C6   C5    180.00   0.0  0
 M36  CONST_19  C15  C6   C5   C4    180.00   0.0  0
 M36  CONST_20  O18  C2   C3   C4    180.00   0.0  0
 M36  CONST_21  O38  C1   C2   C3    180.00   0.0  0
 M36  CONST_22  O18  C2   C1   C6    180.00   0.0  0
 M36  CONST_23  C2   C1   C6   C15   180.00   0.0  0
 M36  CONST_24  H10  C11  C8   C9    180.00   0.0  0
 M36  CONST_25  H11  C3   C4   O7      0.00   0.0  0
 M36  CONST_26  H36  O37  C35  C34   180.00   0.0  0
 M36  Var_01    C6   C5   C10  C9   -177.54  30.0  1
 M36  Var_02    C5   C10  C9   C14   178.48  30.0  1
 M36  Var_03    C25  C26  C13  C14  -171.05  30.0  1
 M36  Var_04    C24  C25  C26  C13     3.54  30.0  1
 M36  Var_05    O23  C24  C25  C26   -27.74  30.0  1
 M36  Var_06    C11  C12  O23  C24   156.64  30.0  1
 M36  Var_07    C5   C4   O7   C8     -0.37  30.0  1
 M36  Var_08    C19  C15  C6   C5     75.45  30.0  2
 M36  Var_09    C2   C1   O38  C39   -85.71  30.0  2
 M36  Var_10    H4   C28  C24  C25   179.95  30.0  3
 M36  Var_11    H7   C27  C24  C25   177.72  30.0  3
 M36  Var_12    C20  C19  C15  C6   -141.58  30.0  1
 M36  Var_13    C30  C29  O18  C2    177.43  30.0  3
 M36  Var_14    H21  C39  O38  C1    173.88  30.0  3
 M36  Var_15    C22  C20  C19  C15  -178.72   0.0  2
 M36  Var_16    C31  C30  C29  O18  -179.58  30.0  3
 M36  Var_17    C32  C31  C30  C29    68.95  30.0  3
 M36  Var_18    C33  C32  C31  C30   177.14  30.0  1
 M36  Var_19    C34  C33  C32  C31   178.03  30.0  3
 M36  Var_20    C35  C34  C33  C32    69.72  30.0  2
 M36  Var_21    O36  C35  C34  C33    18.85  30.0  1
 M36  Var_22    H18  C22  C20  C19    -0.85  30.0  3
 M36  Var_23    H15  C21  C20  C19    -1.27  30.0  3

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
 M36  plan-1  O16  0.020
 M36  plan-1  C10  0.020
 M36  plan-1  C9   0.020
 M36  plan-1  C5   0.020
 M36  plan-2  C10  0.020
 M36  plan-2  C9   0.020
 M36  plan-2  C14  0.020
 M36  plan-2  O17  0.020
 M36  plan-2  C13  0.020
 M36  plan-2  C26  0.020
 M36  plan-2  O23  0.020
 M36  plan-2  C12  0.020
 M36  plan-2  C11  0.020
 M36  plan-2  C8   0.020
 M36  plan-2  O7   0.020
 M36  plan-2  H10  0.020
 M36  plan-3  C10  0.020
 M36  plan-3  O7   0.020
 M36  plan-3  C5   0.020
 M36  plan-3  C4   0.020
 M36  plan-3  C3   0.020
 M36  plan-3  C6   0.020
 M36  plan-3  C15  0.020
 M36  plan-3  C1   0.020
 M36  plan-3  O38  0.020
 M36  plan-3  C2   0.020
 M36  plan-3  O18  0.020
 M36  plan-3  H11  0.020
 M36  plan-4  C34  0.020
 M36  plan-4  C35  0.020
 M36  plan-4  O37  0.020
 M36  plan-4  O36  0.020
 M36  plan-4  H36  0.020
 M36  plan-5  C15  0.020
 M36  plan-5  C19  0.020
 M36  plan-5  C20  0.020
 M36  plan-5  C21  0.020
 M36  plan-5  C22  0.020
 M36  plan-5  H14  0.020

