# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 12:27:57 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NC\C=C\[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1
#
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
 72M  72M  ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide  ligand  67  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_72M
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
 72M  N3   N  N     0  -0.458   5.1288   1.2811  -0.1806
 72M  C4   C  CR6   0   0.461   3.1060   3.1930  -0.5677
 72M  C5   C  CR56  0   0.478   3.8370   0.9616  -0.2265
 72M  C6   C  CR56  0   0.020   2.7770   1.8339  -0.4146
 72M  C8   C  CR15  0   0.119   1.9182  -0.0822  -0.1998
 72M  C10  C  CH1   0   0.160   3.9957  -1.5102   0.1607
 72M  C21  C  CR6   0   0.261  -5.2363  -1.6476  -0.9151
 72M  C22  C  CR16  0  -0.439  -5.3398   0.7132  -1.4039
 72M  C24  C  CR6   0   0.308  -5.9836  -0.4744  -1.1165
 72M  C1   C  CR16  0   0.040   5.3134   2.5805  -0.3403
 72M  N2   N  N     0  -0.473   4.3995   3.5305  -0.5245
 72M  N7   N  N     0  -0.452   1.5861   1.1595  -0.3967
 72M  N9   N  NR5   0  -0.535   3.2682  -0.2715  -0.0925
 72M  C11  C  CH1   0  -0.038   3.0886  -2.3343   2.1716
 72M  C12  C  CH1   0  -0.038   4.3512  -1.6491   1.6387
 72M  O13  O  O2    0  -0.492   3.1851  -2.6001  -0.1613
 72M  C14  C  CH1   0   0.015   2.7401  -3.2740   1.0094
 72M  C16  C  CH2   0  -0.310  -0.9539  -3.8668  -0.0808
 72M  N17  N  NH1   0  -0.650  -1.7796  -2.7118  -0.3936
 72M  C18  C  C     0   0.617  -3.0758  -2.8224  -0.6999
 72M  C19  C  CR6   0  -0.146  -3.8390  -1.5770  -0.9628
 72M  O20  O  O     0  -0.535  -3.6304  -3.9286  -0.7518
 72M  C23  C  CR6   0   0.172  -3.9483   0.7837  -1.5021
 72M  C25  C  CR16  0  -0.390  -3.2137  -0.3631  -1.2765
 72M  O28  O  OH1   0  -0.627  -7.3226  -0.5983  -1.0320
 72M  O29  O  OH1   0  -0.655   3.2867  -3.0739   3.3401
 72M  O30  O  OH1   0  -0.662   5.4622  -2.4953   1.7286
 72M  N31  N  NH2   0  -0.819   2.1853   4.1403  -0.7528
 72M  C32  C  C1    0  -0.239   1.2909  -3.6174   0.9459
 72M  C33  C  CR6   0   0.158  -2.7577   2.8021  -0.6102
 72M  C34  C  CR16  0  -0.318  -1.4726   2.5541  -0.1354
 72M  C35  C  CR6   0   0.086  -1.7991   4.0723   1.7234
 72M  C36  C  CR16  0  -0.288  -3.0827   4.3195   1.2448
 72M  C37  C  CR16  0  -0.304  -1.0036   3.1741   1.0129
 72M  C38  C  CR16  0  -0.296  -3.5555   3.6942   0.0974
 72M  C39  C  CH3   0  -0.724  -1.2743   4.7653   2.9472
 72M  H1   H  HCR5  0   0.283   1.2186  -0.8994  -0.1300
 72M  H2   H  HCH1  0   0.290   4.8848  -1.4967  -0.4741
 72M  H3   H  H     0   0.272   0.8678  -3.0983  -1.0485
 72M  H4   H  HCR6  0   0.270  -5.9332   1.6056  -1.5770
 72M  H5   H  HCH2  0   0.271  -2.4457   1.9075  -2.5253
 72M  H6   H  HCH2  0   0.268  -3.9774   2.7369  -2.3669
 72M  H7   H  HCR6  0   0.253   6.3422   2.9230  -0.3168
 72M  H8   H  HCH1  0   0.252   2.2951  -1.5871   2.2997
 72M  H9   H  HCH1  0   0.264   4.5368  -0.6745   2.1069
 72M  H10  H  HCH1  0   0.265   3.3141  -4.2032   1.1318
 72M  H11  H  HCH2  0   0.263  -1.1441  -4.6383  -0.8292
 72M  H12  H  HCH2  0   0.256  -1.2262  -4.2837   0.8925
 72M  H13  H  HNH1  0   0.403  -1.4106  -1.8055  -0.1581
 72M  H14  H  HCR6  0   0.236  -2.1366  -0.3179  -1.3840
 72M  H15  H  HOH1  0   0.475  -5.2556  -3.5049  -0.6878
 72M  H16  H  HOH1  0   0.477  -7.7455   0.2470  -1.2197
 72M  H17  H  HOH1  0   0.470   3.1997  -2.4871   4.0983
 72M  H18  H  HOH1  0   0.454   5.4317  -2.9376   2.5859
 72M  H19  H  HNH2  0   0.405   2.4552   5.1066  -0.8168
 72M  H20  H  HNH2  0   0.411   1.2049   3.9184  -0.7650
 72M  H21  H  H     0   0.273   0.8959  -4.0287   1.8714
 72M  H22  H  HCR6  0   0.260  -0.8143   1.8719  -0.6595
 72M  H23  H  HCR6  0   0.245  -3.7262   5.0131   1.7736
 72M  H24  H  HCR6  0   0.242  -0.0023   2.9461   1.3620
 72M  H25  H  HCR6  0   0.242  -4.5603   3.9092  -0.2483
 72M  H26  H  HCH3  0   0.246  -0.5884   5.5718   2.6796
 72M  H27  H  HCH3  0   0.242  -2.0789   5.2055   3.5350
 72M  H28  H  HCH3  0   0.243  -0.7234   4.0784   3.5903
 72M  C15  C  C1    0  -0.279   0.4911  -3.4830  -0.1056
 72M  O27  O  OH1   0  -0.630  -5.9165  -2.7740  -0.6832
 72M  C26  C  CH2   0  -0.630  -3.2736   2.0921  -1.8368

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
 72M  N31  C4   single    1.334  0.020  1.334
 72M  C4   N2   aromatic  1.338  0.020  1.338
 72M  C4   C6   aromatic  1.407  0.020  1.407
 72M  N2   C1   aromatic  1.331  0.020  1.331
 72M  N7   C6   aromatic  1.369  0.020  1.369
 72M  N7   C8   aromatic  1.300  0.020  1.300
 72M  C6   C5   aromatic  1.386  0.020  1.386
 72M  C1   N3   aromatic  1.322  0.020  1.322
 72M  C39  C35  single    1.501  0.020  1.501
 72M  C8   N9   aromatic  1.367  0.020  1.367
 72M  C5   N3   aromatic  1.331  0.020  1.331
 72M  C5   N9   aromatic  1.365  0.020  1.365
 72M  C36  C35  aromatic  1.392  0.020  1.392
 72M  C36  C38  aromatic  1.390  0.020  1.390
 72M  C35  C37  aromatic  1.394  0.020  1.394
 72M  N9   C10  single    1.459  0.020  1.459
 72M  O20  C18  double    1.239  0.020  1.239
 72M  C16  N17  single    1.454  0.020  1.454
 72M  C16  C15  single    1.495  0.020  1.495
 72M  C18  N17  single    1.337  0.020  1.337
 72M  C18  C19  single    1.484  0.020  1.484
 72M  C38  C33  aromatic  1.390  0.020  1.390
 72M  C37  C34  aromatic  1.387  0.020  1.387
 72M  C15  C32  double    1.328  0.020  1.328
 72M  O27  C21  single    1.336  0.020  1.336
 72M  C19  C21  aromatic  1.400  0.020  1.400
 72M  C19  C25  aromatic  1.401  0.020  1.401
 72M  O13  C10  single    1.396  0.020  1.396
 72M  O13  C14  single    1.422  0.020  1.422
 72M  C10  C12  single    1.526  0.020  1.526
 72M  C21  C24  aromatic  1.405  0.020  1.405
 72M  C32  C14  single    1.491  0.020  1.491
 72M  C33  C34  aromatic  1.392  0.020  1.392
 72M  C33  C26  single    1.508  0.020  1.508
 72M  C25  C23  aromatic  1.380  0.020  1.380
 72M  C24  O28  single    1.347  0.020  1.347
 72M  C24  C22  aromatic  1.381  0.020  1.381
 72M  C14  C11  single    1.535  0.020  1.535
 72M  C23  C22  aromatic  1.397  0.020  1.397
 72M  C23  C26  single    1.510  0.020  1.510
 72M  C12  O30  single    1.399  0.020  1.399
 72M  C12  C11  single    1.532  0.020  1.532
 72M  C11  O29  single    1.397  0.020  1.397
 72M  C8   H1   single    0.930  0.020  1.080
 72M  C10  H2   single    0.970  0.020  1.090
 72M  C15  H3   single    0.930  0.020  1.080
 72M  C22  H4   single    0.930  0.020  1.080
 72M  C26  H5   single    0.970  0.020  1.090
 72M  C26  H6   single    0.970  0.020  1.090
 72M  C1   H7   single    0.930  0.020  1.080
 72M  C11  H8   single    0.970  0.020  1.090
 72M  C12  H9   single    0.970  0.020  1.090
 72M  C14  H10  single    0.970  0.020  1.090
 72M  C16  H11  single    0.970  0.020  1.090
 72M  C16  H12  single    0.970  0.020  1.090
 72M  N17  H13  single    0.860  0.020  1.020
 72M  C25  H14  single    0.930  0.020  1.080
 72M  O27  H15  single    0.850  0.020  0.980
 72M  O28  H16  single    0.850  0.020  0.980
 72M  O29  H17  single    0.850  0.020  0.980
 72M  O30  H18  single    0.850  0.020  0.980
 72M  N31  H19  single    0.860  0.020  1.020
 72M  N31  H20  single    0.860  0.020  1.020
 72M  C32  H21  single    0.930  0.020  1.080
 72M  C34  H22  single    0.930  0.020  1.080
 72M  C36  H23  single    0.930  0.020  1.080
 72M  C37  H24  single    0.930  0.020  1.080
 72M  C38  H25  single    0.930  0.020  1.080
 72M  C39  H26  single    0.970  0.020  1.090
 72M  C39  H27  single    0.970  0.020  1.090
 72M  C39  H28  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
 72M  C1   N3   C5   111.54  3.000
 72M  N31  C4   N2   119.52  3.000
 72M  N2   C4   C6   117.80  3.000
 72M  N31  C4   C6   122.67  3.000
 72M  N9   C5   C6   105.27  3.000
 72M  N9   C5   N3   128.16  3.000
 72M  C6   C5   N3   126.57  3.000
 72M  N7   C6   C5   110.71  3.000
 72M  C5   C6   C4   116.37  3.000
 72M  N7   C6   C4   132.92  3.000
 72M  H1   C8   N9   122.05  3.000
 72M  H1   C8   N7   124.61  3.000
 72M  N9   C8   N7   113.34  3.000
 72M  H2   C10  O13  110.38  3.000
 72M  H2   C10  C12  111.97  3.000
 72M  O13  C10  C12  106.71  3.000
 72M  H2   C10  N9   107.13  3.000
 72M  C12  C10  N9   111.19  3.000
 72M  O13  C10  N9   109.47  3.000
 72M  O27  C21  C19  123.82  3.000
 72M  C19  C21  C24  118.93  3.000
 72M  O27  C21  C24  117.25  3.000
 72M  H4   C22  C23  119.47  3.000
 72M  H4   C22  C24  119.03  3.000
 72M  C23  C22  C24  121.49  3.000
 72M  O28  C24  C22  123.74  3.000
 72M  C22  C24  C21  119.98  3.000
 72M  O28  C24  C21  116.28  3.000
 72M  H7   C1   N2   115.40  3.000
 72M  H7   C1   N3   116.11  3.000
 72M  N2   C1   N3   128.49  3.000
 72M  C1   N2   C4   119.23  3.000
 72M  C8   N7   C6   104.50  3.000
 72M  C10  N9   C8   128.58  3.000
 72M  C10  N9   C5   125.21  3.000
 72M  C8   N9   C5   106.18  3.000
 72M  H8   C11  O29  111.43  3.000
 72M  H8   C11  C14  109.95  3.000
 72M  O29  C11  C14  109.97  3.000
 72M  H8   C11  C12  109.39  3.000
 72M  O29  C11  C12  114.25  3.000
 72M  C14  C11  C12  101.39  3.000
 72M  H9   C12  O30  112.05  3.000
 72M  H9   C12  C11  112.85  3.000
 72M  O30  C12  C11  111.19  3.000
 72M  H9   C12  C10  111.83  3.000
 72M  C11  C12  C10  100.69  3.000
 72M  O30  C12  C10  107.59  3.000
 72M  C14  O13  C10  111.21  3.000
 72M  H10  C14  C32  108.52  3.000
 72M  H10  C14  O13  109.20  3.000
 72M  C32  C14  O13  112.23  3.000
 72M  H10  C14  C11  108.35  3.000
 72M  C32  C14  C11  113.20  3.000
 72M  O13  C14  C11  105.20  3.000
 72M  H12  C16  H11  107.30  3.000
 72M  H12  C16  N17  110.67  3.000
 72M  H11  C16  N17  108.36  3.000
 72M  H12  C16  C15  110.69  3.000
 72M  H11  C16  C15  109.78  3.000
 72M  N17  C16  C15  109.96  3.000
 72M  H13  N17  C18  118.92  3.000
 72M  H13  N17  C16  117.18  3.000
 72M  C18  N17  C16  122.31  3.000
 72M  O20  C18  C19  120.79  3.000
 72M  C19  C18  N17  118.03  3.000
 72M  O20  C18  N17  121.18  3.000
 72M  C25  C19  C18  122.50  3.000
 72M  C25  C19  C21  119.79  3.000
 72M  C18  C19  C21  117.70  3.000
 72M  C25  C23  C26  121.23  3.000
 72M  C26  C23  C22  120.30  3.000
 72M  C25  C23  C22  118.47  3.000
 72M  H14  C25  C23  118.56  3.000
 72M  H14  C25  C19  120.14  3.000
 72M  C23  C25  C19  121.26  3.000
 72M  H16  O28  C24  110.08  3.000
 72M  H17  O29  C11  108.86  3.000
 72M  H18  O30  C12  108.00  3.000
 72M  H20  N31  H19  118.24  3.000
 72M  H20  N31  C4   121.20  3.000
 72M  H19  N31  C4   120.41  3.000
 72M  H21  C32  C14  113.84  3.000
 72M  H21  C32  C15  119.58  3.000
 72M  C14  C32  C15  126.58  3.000
 72M  C38  C33  C34  118.06  3.000
 72M  C34  C33  C26  120.61  3.000
 72M  C38  C33  C26  121.31  3.000
 72M  H22  C34  C37  118.47  3.000
 72M  H22  C34  C33  120.54  3.000
 72M  C37  C34  C33  120.99  3.000
 72M  C39  C35  C37  120.88  3.000
 72M  C37  C35  C36  117.72  3.000
 72M  C39  C35  C36  121.38  3.000
 72M  H23  C36  C38  119.26  3.000
 72M  H23  C36  C35  119.56  3.000
 72M  C38  C36  C35  121.18  3.000
 72M  H24  C37  C35  119.87  3.000
 72M  H24  C37  C34  119.00  3.000
 72M  C35  C37  C34  121.13  3.000
 72M  H25  C38  C36  119.30  3.000
 72M  H25  C38  C33  119.78  3.000
 72M  C36  C38  C33  120.91  3.000
 72M  H28  C39  H27  108.03  3.000
 72M  H28  C39  H26  107.01  3.000
 72M  H27  C39  H26  107.32  3.000
 72M  H28  C39  C35  111.51  3.000
 72M  H27  C39  C35  111.60  3.000
 72M  H26  C39  C35  111.14  3.000
 72M  H3   C15  C32  120.97  3.000
 72M  H3   C15  C16  116.14  3.000
 72M  C32  C15  C16  122.88  3.000
 72M  H15  O27  C21  106.44  3.000
 72M  H6   C26  H5   106.40  3.000
 72M  H6   C26  C33  109.71  3.000
 72M  H5   C26  C33  109.45  3.000
 72M  H6   C26  C23  109.36  3.000
 72M  H5   C26  C23  109.39  3.000
 72M  C33  C26  C23  112.37  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
 72M  CONST_01  C4   N2   C1   N3      0.00   0.0  0
 72M  CONST_02  C4   C6   C5   N3      0.00   0.0  0
 72M  CONST_03  N7   C6   C5   N3    180.00   0.0  0
 72M  CONST_04  C8   N9   C5   N3    180.00   0.0  0
 72M  CONST_05  C8   N7   C6   C4    180.00   0.0  0
 72M  CONST_06  N9   C5   C6   C4    180.00   0.0  0
 72M  CONST_07  N2   C4   C6   C5      0.00   0.0  0
 72M  CONST_08  C8   N7   C6   C5      0.00   0.0  0
 72M  CONST_09  N2   C1   N3   C5      0.00   0.0  0
 72M  CONST_10  N7   C8   N9   C5      0.00   0.0  0
 72M  CONST_11  C1   N2   C4   C6      0.00   0.0  0
 72M  CONST_12  N9   C8   N7   C6      0.00   0.0  0
 72M  CONST_13  C1   N3   C5   C6      0.00   0.0  0
 72M  CONST_14  C8   N9   C5   C6      0.00   0.0  0
 72M  CONST_15  C23  C25  C19  C21     0.00   0.0  0
 72M  CONST_16  C23  C22  C24  C21     0.00   0.0  0
 72M  CONST_17  C19  C21  C24  C22     0.00   0.0  0
 72M  CONST_18  C19  C25  C23  C22     0.00   0.0  0
 72M  CONST_19  C25  C19  C21  C24     0.00   0.0  0
 72M  CONST_20  C25  C23  C22  C24     0.00   0.0  0
 72M  CONST_21  N9   C5   N3   C1    180.00   0.0  0
 72M  CONST_22  N7   C6   C4   N2    180.00   0.0  0
 72M  CONST_23  N9   C5   C6   N7      0.00   0.0  0
 72M  CONST_24  C35  C36  C38  C33     0.00   0.0  0
 72M  CONST_25  C35  C37  C34  C33     0.00   0.0  0
 72M  CONST_26  C36  C35  C37  C34     0.00   0.0  0
 72M  CONST_27  C36  C38  C33  C34     0.00   0.0  0
 72M  CONST_28  C38  C36  C35  C37     0.00   0.0  0
 72M  CONST_29  C38  C33  C34  C37     0.00   0.0  0
 72M  CONST_30  C10  N9   C5   N3      0.00   0.0  0
 72M  CONST_31  C10  N9   C5   C6    180.00   0.0  0
 72M  CONST_32  N7   C8   N9   C10   180.00   0.0  0
 72M  CONST_33  N31  C4   C6   C5    180.00   0.0  0
 72M  CONST_34  O27  C21  C24  C22   180.00   0.0  0
 72M  CONST_35  C18  C19  C21  C24   180.00   0.0  0
 72M  CONST_36  C26  C23  C22  C24   180.00   0.0  0
 72M  CONST_37  C36  C38  C33  C26   180.00   0.0  0
 72M  CONST_38  C37  C34  C33  C26   180.00   0.0  0
 72M  CONST_39  C19  C25  C23  C26   180.00   0.0  0
 72M  CONST_40  N31  C4   N2   C1    180.00   0.0  0
 72M  CONST_41  N31  C4   C6   N7      0.00   0.0  0
 72M  CONST_42  C23  C25  C19  C18   180.00   0.0  0
 72M  CONST_43  O28  C24  C21  C19   180.00   0.0  0
 72M  CONST_44  O28  C24  C22  C23   180.00   0.0  0
 72M  CONST_45  O27  C21  C19  C25   180.00   0.0  0
 72M  CONST_46  C39  C35  C37  C34   180.00   0.0  0
 72M  CONST_47  C39  C35  C36  C38   180.00   0.0  0
 72M  CONST_48  H7   C1   N2   C4    180.00   0.0  0
 72M  CONST_49  H1   C8   N9   C5    180.00   0.0  0
 72M  CONST_50  H14  C25  C19  C21   180.00   0.0  0
 72M  CONST_51  H4   C22  C24  C21   180.00   0.0  0
 72M  CONST_52  H23  C36  C38  C33   180.00   0.0  0
 72M  CONST_53  H24  C37  C34  C33   180.00   0.0  0
 72M  CONST_54  H25  C38  C33  C34   180.00   0.0  0
 72M  CONST_55  H22  C34  C37  C35   180.00   0.0  0
 72M  CONST_56  H19  N31  C4   C6    180.00   0.0  0
 72M  CONST_57  H20  N31  C4   C6      0.00   0.0  0
 72M  CONST_58  C19  C18  N17  C16   180.00   0.0  0
 72M  CONST_59  H13  N17  C18  C19     0.00   0.0  0
 72M  CONST_60  O20  C18  N17  C16     0.00   0.0  0
 72M  Var_01    C33  C26  C23  C22    98.31  30.0  2
 72M  Var_02    C38  C33  C26  C23   -89.20  30.0  3
 72M  Var_03    O20  C18  C19  C21    16.70  30.0  2
 72M  Var_04    H26  C39  C35  C36  -102.76  30.0  2
 72M  Var_05    C16  C15  C32  C14   179.44   0.0  2
 72M  Var_06    C18  N17  C16  C15   166.42  30.0  3
 72M  Var_07    C32  C15  C16  N17   121.08  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
 72M  chir_01  C10  N9   O13  C12  positiv
 72M  chir_02  C11  O29  C12  C14  negativ
 72M  chir_03  C12  O30  C10  C11  negativ
 72M  chir_04  C14  O13  C11  C32  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
 72M  plan-1  C21  0.020
 72M  plan-1  C22  0.020
 72M  plan-1  C24  0.020
 72M  plan-1  C18  0.020
 72M  plan-1  C19  0.020
 72M  plan-1  C23  0.020
 72M  plan-1  C25  0.020
 72M  plan-1  O28  0.020
 72M  plan-1  H4   0.020
 72M  plan-1  H14  0.020
 72M  plan-1  O27  0.020
 72M  plan-1  C26  0.020
 72M  plan-2  C33  0.020
 72M  plan-2  C34  0.020
 72M  plan-2  C35  0.020
 72M  plan-2  C36  0.020
 72M  plan-2  C37  0.020
 72M  plan-2  C38  0.020
 72M  plan-2  C39  0.020
 72M  plan-2  H22  0.020
 72M  plan-2  H23  0.020
 72M  plan-2  H24  0.020
 72M  plan-2  H25  0.020
 72M  plan-2  C26  0.020
 72M  plan-3  N3   0.020
 72M  plan-3  C4   0.020
 72M  plan-3  C5   0.020
 72M  plan-3  C6   0.020
 72M  plan-3  C8   0.020
 72M  plan-3  C10  0.020
 72M  plan-3  C1   0.020
 72M  plan-3  N2   0.020
 72M  plan-3  N7   0.020
 72M  plan-3  N9   0.020
 72M  plan-3  N31  0.020
 72M  plan-3  H1   0.020
 72M  plan-3  H7   0.020
 72M  plan-4  C4   0.020
 72M  plan-4  N31  0.020
 72M  plan-4  H19  0.020
 72M  plan-4  H20  0.020
 72M  plan-5  C16  0.020
 72M  plan-5  N17  0.020
 72M  plan-5  C18  0.020
 72M  plan-5  C19  0.020
 72M  plan-5  O20  0.020
 72M  plan-5  H13  0.020
 72M  plan-6  C14  0.020
 72M  plan-6  C16  0.020
 72M  plan-6  C32  0.020
 72M  plan-6  H3   0.020
 72M  plan-6  H21  0.020
 72M  plan-6  C15  0.020

