# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun  4 08:46:16 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 2-methoxy-6-{[({3-[(4-methoxybenzyl)carbamoyl]naphthalen-2-yl}methyl)(methyl)amino]methyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)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
 X0P  X0P  '2-methoxy-6-{[({3-[(4-methoxybenzyl)carbamoyl]naphthalen-2-yl}methyl)(methyl)amino]methyl}benzoic acid'  ligand  67  37  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X0P
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
 X0P  C1    C  CR66  0   0.125   1.1039  -4.3735   0.3068
 X0P  C2    C  CR66  0   0.146  -0.2067  -4.8769   0.1447
 X0P  C3    C  CR16  0  -0.352   1.2618  -3.0554   0.7835
 X0P  C4    C  CR16  0  -0.376  -1.2955  -4.0423   0.4807
 X0P  C5    C  CR16  0  -0.348  -5.3761   1.3281  -0.5331
 X0P  C6    C  CR16  0  -0.266   2.7479   2.1641  -0.5272
 X0P  C7    C  CR16  0  -0.280   4.4300   1.3772   0.9714
 X0P  C8    C  CR16  0  -0.225  -5.6021   2.5567  -1.1319
 X0P  C9    C  CR16  0  -0.329   3.7227   2.6244  -1.3903
 X0P  C10   C  CR16  0  -0.372   5.4264   1.8368   0.1168
 X0P  C11   C  CR6   0  -0.058   0.1877  -2.2548   1.0903
 X0P  C12   C  CR6   0  -0.152  -3.1611   2.0388   0.0673
 X0P  C13   C  CR6   0   0.007   3.0851   1.5327   0.6710
 X0P  C14   C  CR6   0   0.104  -1.1389  -2.7652   0.9529
 X0P  C15   C  CR6   0   0.135  -4.1569   1.0636   0.0813
 X0P  C16   C  CR16  0  -0.401  -4.6210   3.5369  -1.1416
 X0P  C17   C  CR6   0   0.400  -3.3888   3.2763  -0.5460
 X0P  C18   C  CR6   0   0.375   5.0753   2.4635  -1.0757
 X0P  C19   C  C     0   0.553   0.4770  -0.8950   1.6398
 X0P  C21   C  CR16  0  -0.256   2.0101  -6.4646  -0.4860
 X0P  C22   C  CH3   0  -0.437  -2.5567   5.4353  -1.0738
 X0P  C24   C  CH3   0  -0.437   7.3369   2.8035  -1.7042
 X0P  C25   C  CH2   0  -0.320   2.0155   1.0117   1.5863
 X0P  C26   C  CH2   0  -0.348  -2.3878  -1.9860   1.2805
 X0P  C27   C  CH2   0  -0.352  -3.9244  -0.2646   0.7528
 X0P  C28   C  CH3   0  -0.519  -2.6627  -1.2730  -1.0157
 X0P  C29   C  CR16  0  -0.252   0.7015  -6.9646  -0.6564
 X0P  N1    N  NH1   0  -0.619   1.4977  -0.2489   1.0766
 X0P  N2    N  NT    0  -0.406  -2.6618  -0.8778   0.3778
 X0P  O1    O  OH1   0  -0.627  -1.8893   1.5245   1.9614
 X0P  O3    O  O     0  -0.537  -0.1463  -0.4264   2.5969
 X0P  C40   C  CR16  0  -0.309   2.2083  -5.1961  -0.0126
 X0P  O4    O  O     0  -0.432  -0.8034   1.7490   0.0154
 X0P  C50   C  CR16  0  -0.313  -0.3838  -6.1901  -0.3462
 X0P  O6    O  O2    0  -0.462  -2.3803   4.1608  -0.4877
 X0P  O8    O  O2    0  -0.469   5.9563   2.9410  -1.9731
 X0P  H3    H  HCR6  0   0.266   2.2722  -2.6932   0.9309
 X0P  H40   H  HCR6  0   0.260   3.2112  -4.8090   0.1195
 X0P  H4    H  HCR6  0   0.256  -2.2983  -4.4335   0.3489
 X0P  H50   H  HCR6  0   0.259  -1.3878  -6.5746  -0.4769
 X0P  H5    H  HCR6  0   0.253  -6.1467   0.5679  -0.5464
 X0P  H8    H  HCR6  0   0.263  -6.5535   2.7598  -1.6061
 X0P  H6    H  HCR6  0   0.263   1.7050   2.3000  -0.7859
 X0P  H9    H  HCR6  0   0.263   3.4455   3.1142  -2.3155
 X0P  H7    H  HCR6  0   0.257   4.7227   0.8930   1.8954
 X0P  H10   H  HCR6  0   0.279   6.4605   1.6955   0.3997
 X0P  H16   H  HCR6  0   0.283  -4.8278   4.4871  -1.6144
 X0P  H251  H  HCH2  0   0.259   2.4176   0.8607   2.5910
 X0P  H252  H  HCH2  0   0.260   1.2040   1.7353   1.6641
 X0P  H261  H  HCH2  0   0.217  -3.2230  -2.7053   1.2763
 X0P  H262  H  HCH2  0   0.258  -2.3282  -1.5870   2.2938
 X0P  H271  H  HCH2  0   0.262  -3.9225  -0.1162   1.8360
 X0P  H272  H  HCH2  0   0.226  -4.7775  -0.9287   0.5381
 X0P  H1    H  HNH1  0   0.412   1.9160  -0.6215   0.2392
 X0P  HA    H  HOH1  0   0.490  -1.1070   1.0066   2.2653
 X0P  H21   H  HCR6  0   0.262   2.8575  -7.0903  -0.7327
 X0P  H29   H  HCR6  0   0.263   0.5589  -7.9680  -1.0353
 X0P  H221  H  HCH3  0   0.261  -1.6263   5.9757  -0.9188
 X0P  H222  H  HCH3  0   0.231  -2.7496   5.3676  -2.1472
 X0P  H223  H  HCH3  0   0.231  -3.3697   5.9928  -0.6020
 X0P  H241  H  HCH3  0   0.228   7.6346   1.7553  -1.6172
 X0P  H242  H  HCH3  0   0.260   7.8622   3.2454  -2.5471
 X0P  H243  H  HCH3  0   0.229   7.6305   3.3299  -0.7922
 X0P  H281  H  HCH3  0   0.196  -3.4022  -2.0568  -1.2422
 X0P  H282  H  HCH3  0   0.242  -2.8876  -0.4112  -1.6436
 X0P  H283  H  HCH3  0   0.242  -1.6809  -1.6415  -1.3084
 X0P  C20   C  C     0   0.478  -1.8232   1.7461   0.6584

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
 X0P  C1   C2    aromatic  1.413  0.020  1.413
 X0P  C1   C3    aromatic  1.411  0.020  1.411
 X0P  C1   C40   aromatic  1.414  0.020  1.414
 X0P  C2   C4    aromatic  1.412  0.020  1.412
 X0P  C2   C50   aromatic  1.413  0.020  1.413
 X0P  C3   C11   aromatic  1.374  0.020  1.374
 X0P  C4   C14   aromatic  1.371  0.020  1.371
 X0P  C5   C8    aromatic  1.385  0.020  1.385
 X0P  C5   C15   aromatic  1.391  0.020  1.391
 X0P  C6   C9    aromatic  1.381  0.020  1.381
 X0P  C6   C13   aromatic  1.396  0.020  1.396
 X0P  C7   C10   aromatic  1.391  0.020  1.391
 X0P  C7   C13   aromatic  1.387  0.020  1.387
 X0P  C8   C16   aromatic  1.387  0.020  1.387
 X0P  C9   C18   aromatic  1.398  0.020  1.398
 X0P  C10  C18   aromatic  1.392  0.020  1.392
 X0P  C11  C14   aromatic  1.428  0.020  1.428
 X0P  C11  C19   single    1.495  0.020  1.495
 X0P  C12  C15   aromatic  1.394  0.020  1.394
 X0P  C12  C17   aromatic  1.400  0.020  1.400
 X0P  C12  C20   single    1.492  0.020  1.492
 X0P  C13  C25   single    1.501  0.020  1.501
 X0P  C14  C26   single    1.508  0.020  1.508
 X0P  C15  C27   single    1.506  0.020  1.506
 X0P  C16  C17   aromatic  1.393  0.020  1.393
 X0P  C17  O6    single    1.343  0.020  1.343
 X0P  C18  O8    single    1.345  0.020  1.345
 X0P  C19  N1    single    1.333  0.020  1.333
 X0P  C19  O3    double    1.235  0.020  1.235
 X0P  C20  O1    single    1.323  0.020  1.323
 X0P  C20  O4    double    1.206  0.020  1.206
 X0P  C21  C29   aromatic  1.411  0.020  1.411
 X0P  C21  C40   aromatic  1.368  0.020  1.368
 X0P  C22  O6    single    1.414  0.020  1.414
 X0P  C24  O8    single    1.413  0.020  1.413
 X0P  C25  N1    single    1.455  0.020  1.455
 X0P  C26  N2    single    1.455  0.020  1.455
 X0P  C27  N2    single    1.453  0.020  1.453
 X0P  C28  N2    single    1.448  0.020  1.448
 X0P  C29  C50   aromatic  1.369  0.020  1.369
 X0P  C3   H3    single    0.930  0.020  1.080
 X0P  C40  H40   single    0.930  0.020  1.080
 X0P  C4   H4    single    0.930  0.020  1.080
 X0P  C50  H50   single    0.930  0.020  1.080
 X0P  C5   H5    single    0.930  0.020  1.080
 X0P  C8   H8    single    0.930  0.020  1.080
 X0P  C6   H6    single    0.930  0.020  1.080
 X0P  C9   H9    single    0.930  0.020  1.080
 X0P  C7   H7    single    0.930  0.020  1.080
 X0P  C10  H10   single    0.930  0.020  1.080
 X0P  C16  H16   single    0.930  0.020  1.080
 X0P  C25  H251  single    0.970  0.020  1.090
 X0P  C25  H252  single    0.970  0.020  1.090
 X0P  C26  H261  single    0.970  0.020  1.090
 X0P  C26  H262  single    0.970  0.020  1.090
 X0P  C27  H271  single    0.970  0.020  1.090
 X0P  C27  H272  single    0.970  0.020  1.090
 X0P  N1   H1    single    0.860  0.020  1.020
 X0P  O1   HA    single    0.850  0.020  0.980
 X0P  C21  H21   single    0.930  0.020  1.080
 X0P  C29  H29   single    0.930  0.020  1.080
 X0P  C22  H221  single    0.970  0.020  1.090
 X0P  C22  H222  single    0.970  0.020  1.090
 X0P  C22  H223  single    0.970  0.020  1.090
 X0P  C24  H241  single    0.970  0.020  1.090
 X0P  C24  H242  single    0.970  0.020  1.090
 X0P  C24  H243  single    0.970  0.020  1.090
 X0P  C28  H281  single    0.970  0.020  1.090
 X0P  C28  H282  single    0.970  0.020  1.090
 X0P  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
 X0P  C40   C1   C3    122.19  3.000
 X0P  C40   C1   C2    119.43  3.000
 X0P  C3    C1   C2    118.38  3.000
 X0P  C50   C2   C4    122.36  3.000
 X0P  C50   C2   C1    119.14  3.000
 X0P  C4    C2   C1    118.50  3.000
 X0P  H3    C3   C11   120.25  3.000
 X0P  H3    C3   C1    117.56  3.000
 X0P  C11   C3   C1    122.17  3.000
 X0P  H4    C4   C14   118.92  3.000
 X0P  H4    C4   C2    118.09  3.000
 X0P  C14   C4   C2    122.99  3.000
 X0P  H5    C5   C15   119.73  3.000
 X0P  H5    C5   C8    120.09  3.000
 X0P  C15   C5   C8    120.18  3.000
 X0P  H6    C6   C13   119.63  3.000
 X0P  H6    C6   C9    119.25  3.000
 X0P  C13   C6   C9    121.11  3.000
 X0P  H7    C7   C13   119.79  3.000
 X0P  H7    C7   C10   118.56  3.000
 X0P  C13   C7   C10   121.64  3.000
 X0P  H8    C8   C16   119.08  3.000
 X0P  H8    C8   C5    119.96  3.000
 X0P  C16   C8   C5    120.96  3.000
 X0P  H9    C9   C18   119.47  3.000
 X0P  H9    C9   C6    120.26  3.000
 X0P  C18   C9   C6    120.27  3.000
 X0P  H10   C10  C18   121.61  3.000
 X0P  H10   C10  C7    118.76  3.000
 X0P  C18   C10  C7    119.63  3.000
 X0P  C19   C11  C14   122.70  3.000
 X0P  C19   C11  C3    117.44  3.000
 X0P  C14   C11  C3    119.76  3.000
 X0P  C20   C12  C17   119.54  3.000
 X0P  C20   C12  C15   119.97  3.000
 X0P  C17   C12  C15   120.45  3.000
 X0P  C25   C13  C7    121.34  3.000
 X0P  C25   C13  C6    120.55  3.000
 X0P  C7    C13  C6    118.10  3.000
 X0P  C26   C14  C11   124.32  3.000
 X0P  C26   C14  C4    117.50  3.000
 X0P  C11   C14  C4    118.18  3.000
 X0P  C27   C15  C12   120.74  3.000
 X0P  C27   C15  C5    119.99  3.000
 X0P  C12   C15  C5    119.27  3.000
 X0P  H16   C16  C17   121.36  3.000
 X0P  H16   C16  C8    119.27  3.000
 X0P  C17   C16  C8    119.37  3.000
 X0P  O6    C17  C16   124.03  3.000
 X0P  O6    C17  C12   116.18  3.000
 X0P  C16   C17  C12   119.77  3.000
 X0P  O8    C18  C10   124.48  3.000
 X0P  O8    C18  C9    116.28  3.000
 X0P  C10   C18  C9    119.24  3.000
 X0P  O3    C19  N1    122.02  3.000
 X0P  O3    C19  C11   122.18  3.000
 X0P  N1    C19  C11   115.71  3.000
 X0P  H21   C21  C40   120.10  3.000
 X0P  H21   C21  C29   119.60  3.000
 X0P  C40   C21  C29   120.30  3.000
 X0P  H223  C22  H222  108.92  3.000
 X0P  H223  C22  H221  108.76  3.000
 X0P  H222  C22  H221  108.79  3.000
 X0P  H223  C22  O6    111.94  3.000
 X0P  H222  C22  O6    111.93  3.000
 X0P  H221  C22  O6    106.40  3.000
 X0P  H243  C24  H242  108.74  3.000
 X0P  H243  C24  H241  108.79  3.000
 X0P  H242  C24  H241  108.66  3.000
 X0P  H243  C24  O8    111.98  3.000
 X0P  H242  C24  O8    106.56  3.000
 X0P  H241  C24  O8    111.99  3.000
 X0P  H252  C25  H251  107.46  3.000
 X0P  H252  C25  N1    109.58  3.000
 X0P  H251  C25  N1    109.47  3.000
 X0P  H252  C25  C13   110.10  3.000
 X0P  H251  C25  C13   110.27  3.000
 X0P  N1    C25  C13   109.92  3.000
 X0P  H262  C26  H261  106.48  3.000
 X0P  H262  C26  N2    107.93  3.000
 X0P  H261  C26  N2    110.61  3.000
 X0P  H262  C26  C14   110.22  3.000
 X0P  H261  C26  C14   106.83  3.000
 X0P  N2    C26  C14   114.49  3.000
 X0P  H272  C27  H271  106.04  3.000
 X0P  H272  C27  N2    111.59  3.000
 X0P  H271  C27  N2    108.15  3.000
 X0P  H272  C27  C15   108.96  3.000
 X0P  H271  C27  C15   108.80  3.000
 X0P  N2    C27  C15   113.02  3.000
 X0P  H283  C28  H282  107.39  3.000
 X0P  H283  C28  H281  108.02  3.000
 X0P  H282  C28  H281  107.81  3.000
 X0P  H283  C28  N2    110.51  3.000
 X0P  H282  C28  N2    109.80  3.000
 X0P  H281  C28  N2    113.11  3.000
 X0P  H29   C29  C50   119.97  3.000
 X0P  H29   C29  C21   119.54  3.000
 X0P  C50   C29  C21   120.49  3.000
 X0P  H1    N1   C25   117.64  3.000
 X0P  H1    N1   C19   119.33  3.000
 X0P  C25   N1   C19   122.99  3.000
 X0P  C28   N2   C27   111.28  3.000
 X0P  C28   N2   C26   112.90  3.000
 X0P  C27   N2   C26   108.96  3.000
 X0P  HA    O1   C20   110.59  3.000
 X0P  H40   C40  C21   120.51  3.000
 X0P  H40   C40  C1    119.20  3.000
 X0P  C21   C40  C1    120.29  3.000
 X0P  H50   C50  C29   120.45  3.000
 X0P  H50   C50  C2    119.21  3.000
 X0P  C29   C50  C2    120.34  3.000
 X0P  C22   O6   C17   118.83  3.000
 X0P  C24   O8   C18   118.58  3.000
 X0P  O4    C20  O1    124.60  3.000
 X0P  O4    C20  C12   123.15  3.000
 X0P  O1    C20  C12   112.22  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
 X0P  CONST_01  C14   C4   C2   C1      0.00   0.0  0
 X0P  CONST_02  C29   C50  C2   C1      0.00   0.0  0
 X0P  CONST_03  C14   C11  C3   C1      0.00   0.0  0
 X0P  CONST_04  C29   C21  C40  C1      0.00   0.0  0
 X0P  CONST_05  C11   C3   C1   C2      0.00   0.0  0
 X0P  CONST_06  C21   C40  C1   C2      0.00   0.0  0
 X0P  CONST_07  C11   C14  C4   C2      0.00   0.0  0
 X0P  CONST_08  C21   C29  C50  C2      0.00   0.0  0
 X0P  CONST_09  C4    C2   C1   C3      0.00   0.0  0
 X0P  CONST_10  C50   C2   C1   C3    180.00   0.0  0
 X0P  CONST_11  C21   C40  C1   C3    180.00   0.0  0
 X0P  CONST_12  C4    C14  C11  C3      0.00   0.0  0
 X0P  CONST_13  C40   C1   C2   C4    180.00   0.0  0
 X0P  CONST_14  C29   C50  C2   C4    180.00   0.0  0
 X0P  CONST_15  C17   C16  C8   C5      0.00   0.0  0
 X0P  CONST_16  C17   C12  C15  C5      0.00   0.0  0
 X0P  CONST_17  C10   C18  C9   C6      0.00   0.0  0
 X0P  CONST_18  C10   C7   C13  C6      0.00   0.0  0
 X0P  CONST_19  C9    C18  C10  C7      0.00   0.0  0
 X0P  CONST_20  C9    C6   C13  C7      0.00   0.0  0
 X0P  CONST_21  C12   C15  C5   C8      0.00   0.0  0
 X0P  CONST_22  C12   C17  C16  C8      0.00   0.0  0
 X0P  CONST_23  C40   C1   C3   C11   180.00   0.0  0
 X0P  CONST_24  C18   C9   C6   C13     0.00   0.0  0
 X0P  CONST_25  C18   C10  C7   C13     0.00   0.0  0
 X0P  CONST_26  C50   C2   C4   C14   180.00   0.0  0
 X0P  CONST_27  C16   C8   C5   C15     0.00   0.0  0
 X0P  CONST_28  C16   C17  C12  C15     0.00   0.0  0
 X0P  CONST_29  C50   C2   C1   C40     0.00   0.0  0
 X0P  CONST_30  C50   C29  C21  C40     0.00   0.0  0
 X0P  CONST_31  C19   C11  C3   C1    180.00   0.0  0
 X0P  CONST_32  C26   C14  C4   C2    180.00   0.0  0
 X0P  CONST_33  C26   C14  C11  C3    180.00   0.0  0
 X0P  CONST_34  C19   C11  C14  C4    180.00   0.0  0
 X0P  CONST_35  C20   C12  C15  C5    180.00   0.0  0
 X0P  CONST_36  O8    C18  C9   C6    180.00   0.0  0
 X0P  CONST_37  O8    C18  C10  C7    180.00   0.0  0
 X0P  CONST_38  C27   C15  C5   C8    180.00   0.0  0
 X0P  CONST_39  O6    C17  C16  C8    180.00   0.0  0
 X0P  CONST_40  C25   C13  C6   C9    180.00   0.0  0
 X0P  CONST_41  C25   C13  C7   C10   180.00   0.0  0
 X0P  CONST_42  O6    C17  C12  C15   180.00   0.0  0
 X0P  CONST_43  C20   C12  C17  C16   180.00   0.0  0
 X0P  CONST_44  C27   C15  C12  C17   180.00   0.0  0
 X0P  CONST_45  H4    C4   C2   C1    180.00   0.0  0
 X0P  CONST_46  H50   C50  C2   C1    180.00   0.0  0
 X0P  CONST_47  H21   C21  C40  C1    180.00   0.0  0
 X0P  CONST_48  H3    C3   C1   C2    180.00   0.0  0
 X0P  CONST_49  H40   C40  C1   C2    180.00   0.0  0
 X0P  CONST_50  H29   C29  C50  C2    180.00   0.0  0
 X0P  CONST_51  H16   C16  C8   C5    180.00   0.0  0
 X0P  CONST_52  H7    C7   C13  C6    180.00   0.0  0
 X0P  CONST_53  H6    C6   C13  C7    180.00   0.0  0
 X0P  CONST_54  H10   C10  C18  C9    180.00   0.0  0
 X0P  CONST_55  H9    C9   C18  C10   180.00   0.0  0
 X0P  CONST_56  H5    C5   C15  C12   180.00   0.0  0
 X0P  CONST_57  H8    C8   C5   C15   180.00   0.0  0
 X0P  CONST_58  C25   N1   C19  C11   180.00   0.0  0
 X0P  CONST_59  H1    N1   C19  C11     0.00   0.0  0
 X0P  CONST_61  O3    C19  N1   C25     0.00   0.0  0
 X0P  Var_01    N1    C19  C11  C3     40.25  30.0  2
 X0P  Var_02    N2    C26  C14  C4   -110.52  30.0  2
 X0P  Var_03    N2    C27  C15  C5    131.93  30.0  2
 X0P  Var_04    N1    C25  C13  C6     78.03  30.0  2
 X0P  Var_05    O1    C20  C12  C15   -63.99  30.0  2
 X0P  Var_06    C19   N1   C25  C13  -175.43  30.0  3
 X0P  Var_07    C27   N2   C26  C14   176.63  30.0  3
 X0P  Var_08    C26   N2   C27  C15   167.54  30.0  3
 X0P  Var_09    H221  C22  O6   C17  -179.53  30.0  3
 X0P  Var_10    H241  C24  O8   C18    61.04  30.0  3
 X0P  Var_11    H281  C28  N2   C26    58.65  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
 X0P  plan-1  C5   0.020
 X0P  plan-1  C8   0.020
 X0P  plan-1  C12  0.020
 X0P  plan-1  C15  0.020
 X0P  plan-1  C16  0.020
 X0P  plan-1  C17  0.020
 X0P  plan-1  C27  0.020
 X0P  plan-1  O6   0.020
 X0P  plan-1  H5   0.020
 X0P  plan-1  H8   0.020
 X0P  plan-1  H16  0.020
 X0P  plan-1  C20  0.020
 X0P  plan-2  C6   0.020
 X0P  plan-2  C7   0.020
 X0P  plan-2  C9   0.020
 X0P  plan-2  C10  0.020
 X0P  plan-2  C13  0.020
 X0P  plan-2  C18  0.020
 X0P  plan-2  C25  0.020
 X0P  plan-2  O8   0.020
 X0P  plan-2  H6   0.020
 X0P  plan-2  H9   0.020
 X0P  plan-2  H7   0.020
 X0P  plan-2  H10  0.020
 X0P  plan-3  C1   0.020
 X0P  plan-3  C2   0.020
 X0P  plan-3  C3   0.020
 X0P  plan-3  C4   0.020
 X0P  plan-3  C11  0.020
 X0P  plan-3  C14  0.020
 X0P  plan-3  C19  0.020
 X0P  plan-3  C21  0.020
 X0P  plan-3  C26  0.020
 X0P  plan-3  C29  0.020
 X0P  plan-3  C40  0.020
 X0P  plan-3  C50  0.020
 X0P  plan-3  H3   0.020
 X0P  plan-3  H40  0.020
 X0P  plan-3  H4   0.020
 X0P  plan-3  H50  0.020
 X0P  plan-3  H21  0.020
 X0P  plan-3  H29  0.020
 X0P  plan-4  C11  0.020
 X0P  plan-4  C19  0.020
 X0P  plan-4  C25  0.020
 X0P  plan-4  N1   0.020
 X0P  plan-4  O3   0.020
 X0P  plan-4  H1   0.020
 X0P  plan-5  C12  0.020
 X0P  plan-5  O1   0.020
 X0P  plan-5  O4   0.020
 X0P  plan-5  HA   0.020
 X0P  plan-5  C20  0.020

