# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:05:06 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5occc5)c(cc4Cl)[N+]([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
 0MF  0MF  N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide  ligand  64  40  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0MF
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
 0MF  C1   C   CR16   0  -0.270   1.6898   2.1667  -1.0421
 0MF  C2   C   CR16   0  -0.231   1.2679   2.6271   0.1950
 0MF  C3   C   CR15   0  -0.333  -5.1910   5.0497  -2.5199
 0MF  C4   C   CR16   0  -0.271   2.8399   1.3965  -1.1153
 0MF  C5   C   CR16   0  -0.384   1.9896   2.3371   1.3450
 0MF  C6   C   CR15   0  -0.308  -3.9908   4.2917  -2.5533
 0MF  C7   C   CR16   0  -0.439  -1.8899  -0.1848  -0.1249
 0MF  C8   C   CR16   0  -0.267  -2.9952  -1.3400   2.1192
 0MF  C9   C   CR15   0   0.032  -5.9767   4.4671  -1.5789
 0MF  C10  C   CR6    0  -0.108   3.5736   1.0792   0.0234
 0MF  C11  C   CR5    0  -0.340   4.7775  -1.0367  -0.8433
 0MF  C12  C   CR6    0   0.449  -1.2328  -1.2491   0.4778
 0MF  C13  C   CR6    0   0.443  -3.0947   0.3367   0.3509
 0MF  C14  C   CR6    0   0.170  -3.6435  -0.2690   1.5052
 0MF  C15  C   CR6    0   0.380   3.1466   1.5627   1.2710
 0MF  C16  C   CR6    0  -0.122  -1.8146  -1.8236   1.6214
 0MF  C17  C   CR5    0   0.287   4.7317   0.1853  -0.1077
 0MF  C18  C   CR5    0   0.225  -4.1426   3.3059  -1.6289
 0MF  C19  C   CR5    0   0.451   6.0618  -1.4524  -0.7049
 0MF  C21  C   C      0   0.507  -3.2249   2.2341  -1.2385
 0MF  C22  C   CH2    0  -0.321   0.2195  -1.5382  -1.4381
 0MF  C23  C   CH2    0  -0.313   1.1332  -1.3770   0.7864
 0MF  C24  C   CH2    0  -0.315   1.4097  -2.3745  -1.8742
 0MF  C25  C   CH2    0  -0.318   2.3628  -2.1397   0.3340
 0MF  C26  C   CH3    0  -0.752   6.8013  -2.6332  -1.1997
 0MF  C27  C   CH3    0  -0.441   3.4289   1.5806   3.6271
 0MF  N28  N   N      0  -0.160   5.8921   0.4453   0.4213
 0MF  N29  N   NT     0  -0.500  -0.0326  -1.7450  -0.0205
 0MF  N30  N   NT     0  -0.447   2.5711  -1.9942  -1.0936
 0MF  N31  N   NH1    0  -0.781  -3.7109   1.4096  -0.2600
 0MF  N32  N   N      1   0.353  -4.8815   0.1527   2.1096
 0MF  O33  O   O      0  -0.369  -5.2097  -0.3415   3.1608
 0MF  O34  O   O      0  -0.474   3.9273  -1.7901  -2.8926
 0MF  O35  O   O      0  -0.437  -2.1357   2.1365  -1.7710
 0MF  O36  O   O     -1  -0.415  -5.5623   0.9917   1.5439
 0MF  O37  O   O      0  -0.414  -5.3519   3.4118  -1.0347
 0MF  O38  O   O      0  -0.336   6.7147  -0.5781   0.0603
 0MF  O39  O   O2     0  -0.457   3.8773   1.2076   2.3373
 0MF  CL4  CL  CL     0  -0.087  -1.0957  -3.2046   2.3667
 0MF  H1   H   HCR6   0   0.259   1.1282   2.3931  -1.9376
 0MF  H2   H   HCR6   0   0.264   0.3657   3.2188   0.2759
 0MF  H4   H   HCR6   0   0.266   3.1763   1.0340  -2.0790
 0MF  H5   H   HCR6   0   0.286   1.6302   2.7081   2.2948
 0MF  H6   H   HCR5   0   0.280  -3.1298   4.4561  -3.1800
 0MF  H7   H   HCR6   0   0.317  -1.4428   0.2802  -0.9860
 0MF  H8   H   HCR6   0   0.318  -3.4368  -1.8127   2.9839
 0MF  H9   H   HCR5   0   0.295  -6.9646   4.6882  -1.2091
 0MF  H10  H   HCH2   0   0.233   0.4300  -0.4858  -1.6753
 0MF  H11  H   HCH2   0   0.273  -0.6588  -1.8450  -2.0070
 0MF  H12  H   HCH2   0   0.266   0.9556  -1.6035   1.8364
 0MF  H13  H   HCH2   0   0.251   1.3107  -0.2992   0.7054
 0MF  H14  H   HCH2   0   0.254   1.1971  -3.4385  -1.7320
 0MF  H15  H   HCH2   0   0.277   1.6032  -2.2068  -2.9302
 0MF  H16  H   HCH2   0   0.280   3.2301  -1.7916   0.8907
 0MF  H17  H   HCH2   0   0.263   2.2348  -3.2029   0.5613
 0MF  H18  H   HCH3   0   0.276   7.6306  -2.3327  -1.8410
 0MF  H19  H   HCH3   0   0.275   7.2123  -3.2119  -0.3723
 0MF  H20  H   HCH3   0   0.267   6.1426  -3.2771  -1.7759
 0MF  H21  H   HCH3   0   0.234   3.3970   2.6655   3.7503
 0MF  H22  H   HCH3   0   0.231   2.4409   1.1692   3.8481
 0MF  H23  H   HCH3   0   0.263   4.1474   1.1691   4.3311
 0MF  H24  H   HNH1   0   0.438  -4.6221   1.6299   0.1223
 0MF  C20  C   C      0   0.466   3.7275  -1.6522  -1.6930
 0MF  H3   H   HCR5   0   0.279  -5.4382   5.9140  -3.1136

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
 0MF  O34  C20  double    1.224  0.020  1.224
 0MF  C26  C19  single    1.479  0.020  1.479
 0MF  C27  O39  single    1.415  0.020  1.415
 0MF  C20  C11  single    1.484  0.020  1.484
 0MF  C20  N30  single    1.347  0.020  1.347
 0MF  O39  C15  single    1.341  0.020  1.341
 0MF  C19  C11  aromatic  1.357  0.020  1.357
 0MF  C19  O38  aromatic  1.333  0.020  1.333
 0MF  C24  N30  single    1.450  0.020  1.450
 0MF  C24  C22  single    1.519  0.020  1.519
 0MF  C11  C17  aromatic  1.427  0.020  1.427
 0MF  C6   C3   aromatic  1.420  0.020  1.420
 0MF  C6   C18  aromatic  1.360  0.020  1.360
 0MF  O38  N28  aromatic  1.362  0.020  1.362
 0MF  N30  C25  single    1.450  0.020  1.450
 0MF  C22  N29  single    1.455  0.020  1.455
 0MF  O35  C21  double    1.216  0.020  1.216
 0MF  C3   C9   aromatic  1.357  0.020  1.357
 0MF  C17  N28  aromatic  1.302  0.020  1.302
 0MF  C17  C10  single    1.469  0.020  1.469
 0MF  C15  C10  aromatic  1.405  0.020  1.405
 0MF  C15  C5   aromatic  1.394  0.020  1.394
 0MF  C18  C21  single    1.464  0.020  1.464
 0MF  C18  O37  aromatic  1.352  0.020  1.352
 0MF  C21  N31  single    1.369  0.020  1.369
 0MF  C10  C4   aromatic  1.391  0.020  1.391
 0MF  C5   C2   aromatic  1.388  0.020  1.388
 0MF  C25  C23  single    1.516  0.020  1.516
 0MF  C9   O37  aromatic  1.342  0.020  1.342
 0MF  N29  C23  single    1.465  0.020  1.465
 0MF  N29  C12  single    1.391  0.020  1.391
 0MF  C7   C12  aromatic  1.388  0.020  1.388
 0MF  C7   C13  aromatic  1.396  0.020  1.396
 0MF  N31  C13  single    1.380  0.020  1.380
 0MF  C12  C16  aromatic  1.406  0.020  1.406
 0MF  C4   C1   aromatic  1.386  0.020  1.386
 0MF  C2   C1   aromatic  1.386  0.020  1.386
 0MF  C13  C14  aromatic  1.414  0.020  1.414
 0MF  C16  CL4  single    1.726  0.020  1.726
 0MF  C16  C8   aromatic  1.370  0.020  1.370
 0MF  C14  C8   aromatic  1.394  0.020  1.394
 0MF  C14  N32  single    1.441  0.020  1.441
 0MF  O36  N32  single    1.220  0.020  1.220
 0MF  N32  O33  double    1.207  0.020  1.207
 0MF  C1   H1   single    0.930  0.020  1.080
 0MF  C2   H2   single    0.930  0.020  1.080
 0MF  C3   H3   single    0.930  0.020  1.080
 0MF  C4   H4   single    0.930  0.020  1.080
 0MF  C5   H5   single    0.930  0.020  1.080
 0MF  C6   H6   single    0.930  0.020  1.080
 0MF  C7   H7   single    0.930  0.020  1.080
 0MF  C8   H8   single    0.930  0.020  1.080
 0MF  C9   H9   single    0.930  0.020  1.080
 0MF  C22  H10  single    0.970  0.020  1.090
 0MF  C22  H11  single    0.970  0.020  1.090
 0MF  C23  H12  single    0.970  0.020  1.090
 0MF  C23  H13  single    0.970  0.020  1.090
 0MF  C24  H14  single    0.970  0.020  1.090
 0MF  C24  H15  single    0.970  0.020  1.090
 0MF  C25  H16  single    0.970  0.020  1.090
 0MF  C25  H17  single    0.970  0.020  1.090
 0MF  C26  H18  single    0.970  0.020  1.090
 0MF  C26  H19  single    0.970  0.020  1.090
 0MF  C26  H20  single    0.970  0.020  1.090
 0MF  C27  H21  single    0.970  0.020  1.090
 0MF  C27  H22  single    0.970  0.020  1.090
 0MF  C27  H23  single    0.970  0.020  1.090
 0MF  N31  H24  single    0.860  0.020  1.020

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
 0MF  H1   C1   C4   120.24  3.000
 0MF  H1   C1   C2   120.78  3.000
 0MF  C4   C1   C2   118.97  3.000
 0MF  H2   C2   C5   119.06  3.000
 0MF  H2   C2   C1   120.15  3.000
 0MF  C5   C2   C1   120.78  3.000
 0MF  H3   C3   C9   126.41  3.000
 0MF  H3   C3   C6   127.54  3.000
 0MF  C9   C3   C6   106.05  3.000
 0MF  H4   C4   C10  119.22  3.000
 0MF  H4   C4   C1   119.38  3.000
 0MF  C10  C4   C1   121.40  3.000
 0MF  H5   C5   C15  120.87  3.000
 0MF  H5   C5   C2   118.90  3.000
 0MF  C15  C5   C2   120.23  3.000
 0MF  H6   C6   C18  126.52  3.000
 0MF  H6   C6   C3   127.42  3.000
 0MF  C18  C6   C3   106.06  3.000
 0MF  H7   C7   C13  118.02  3.000
 0MF  H7   C7   C12  118.82  3.000
 0MF  C13  C7   C12  123.14  3.000
 0MF  H8   C8   C16  119.27  3.000
 0MF  H8   C8   C14  119.92  3.000
 0MF  C16  C8   C14  120.79  3.000
 0MF  H9   C9   O37  116.68  3.000
 0MF  H9   C9   C3   132.88  3.000
 0MF  O37  C9   C3   110.44  3.000
 0MF  C17  C10  C15  121.90  3.000
 0MF  C15  C10  C4   119.22  3.000
 0MF  C17  C10  C4   118.79  3.000
 0MF  C20  C11  C19  126.93  3.000
 0MF  C19  C11  C17  103.89  3.000
 0MF  C20  C11  C17  128.86  3.000
 0MF  N29  C12  C16  120.19  3.000
 0MF  C16  C12  C7   118.07  3.000
 0MF  N29  C12  C7   121.75  3.000
 0MF  N31  C13  C14  121.40  3.000
 0MF  C14  C13  C7   116.93  3.000
 0MF  N31  C13  C7   121.65  3.000
 0MF  N32  C14  C13  123.40  3.000
 0MF  N32  C14  C8   116.08  3.000
 0MF  C13  C14  C8   120.52  3.000
 0MF  O39  C15  C10  116.72  3.000
 0MF  C10  C15  C5   119.38  3.000
 0MF  O39  C15  C5   123.87  3.000
 0MF  CL4  C16  C12  120.39  3.000
 0MF  CL4  C16  C8   118.99  3.000
 0MF  C12  C16  C8   120.54  3.000
 0MF  N28  C17  C11  110.61  3.000
 0MF  N28  C17  C10  123.03  3.000
 0MF  C11  C17  C10  126.33  3.000
 0MF  O37  C18  C21  120.06  3.000
 0MF  O37  C18  C6   109.99  3.000
 0MF  C21  C18  C6   129.94  3.000
 0MF  O38  C19  C26  118.10  3.000
 0MF  O38  C19  C11  108.74  3.000
 0MF  C26  C19  C11  133.15  3.000
 0MF  O35  C21  N31  125.63  3.000
 0MF  N31  C21  C18  114.15  3.000
 0MF  O35  C21  C18  120.22  3.000
 0MF  H11  C22  H10  108.12  3.000
 0MF  H11  C22  N29  109.19  3.000
 0MF  H10  C22  N29  112.31  3.000
 0MF  H11  C22  C24  109.06  3.000
 0MF  H10  C22  C24  108.38  3.000
 0MF  N29  C22  C24  109.72  3.000
 0MF  H13  C23  H12  107.61  3.000
 0MF  H13  C23  N29  109.60  3.000
 0MF  H12  C23  N29  110.43  3.000
 0MF  H13  C23  C25  109.97  3.000
 0MF  H12  C23  C25  108.39  3.000
 0MF  N29  C23  C25  110.78  3.000
 0MF  H15  C24  H14  108.11  3.000
 0MF  H15  C24  N30  109.88  3.000
 0MF  H14  C24  N30  109.92  3.000
 0MF  H15  C24  C22  109.49  3.000
 0MF  H14  C24  C22  110.24  3.000
 0MF  N30  C24  C22  109.19  3.000
 0MF  H17  C25  H16  107.32  3.000
 0MF  H17  C25  N30  108.58  3.000
 0MF  H16  C25  N30  110.93  3.000
 0MF  H17  C25  C23  109.38  3.000
 0MF  H16  C25  C23  109.45  3.000
 0MF  N30  C25  C23  111.09  3.000
 0MF  H20  C26  H19  108.45  3.000
 0MF  H20  C26  H18  108.21  3.000
 0MF  H19  C26  H18  107.81  3.000
 0MF  H20  C26  C19  110.34  3.000
 0MF  H19  C26  C19  111.01  3.000
 0MF  H18  C26  C19  110.92  3.000
 0MF  H23  C27  H22  108.92  3.000
 0MF  H23  C27  H21  108.80  3.000
 0MF  H22  C27  H21  108.95  3.000
 0MF  H23  C27  O39  106.32  3.000
 0MF  H22  C27  O39  111.81  3.000
 0MF  H21  C27  O39  111.94  3.000
 0MF  O38  N28  C17  106.30  3.000
 0MF  C23  N29  C22  111.29  3.000
 0MF  C23  N29  C12  113.57  3.000
 0MF  C22  N29  C12  116.62  3.000
 0MF  C25  N30  C24  112.87  3.000
 0MF  C25  N30  C20  125.95  3.000
 0MF  C24  N30  C20  120.98  3.000
 0MF  H24  N31  C21  117.29  3.000
 0MF  H24  N31  C13  113.82  3.000
 0MF  C21  N31  C13  128.78  3.000
 0MF  O36  N32  O33  122.26  3.000
 0MF  O33  N32  C14  118.63  3.000
 0MF  O36  N32  C14  119.11  3.000
 0MF  C18  O37  C9   107.45  3.000
 0MF  N28  O38  C19  110.45  3.000
 0MF  C27  O39  C15  118.84  3.000
 0MF  O34  C20  N30  123.22  3.000
 0MF  N30  C20  C11  117.26  3.000
 0MF  O34  C20  C11  119.49  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
 0MF  CONST_01  C17  C10  C4   C1    180.00   0.0  0
 0MF  CONST_02  C15  C10  C4   C1      0.00   0.0  0
 0MF  CONST_03  C15  C5   C2   C1      0.00   0.0  0
 0MF  CONST_04  C10  C15  C5   C2      0.00   0.0  0
 0MF  CONST_05  C10  C4   C1   C2      0.00   0.0  0
 0MF  CONST_06  O37  C18  C6   C3      0.00   0.0  0
 0MF  CONST_07  C18  O37  C9   C3      0.00   0.0  0
 0MF  CONST_10  C5   C15  C10  C4      0.00   0.0  0
 0MF  CONST_11  C5   C2   C1   C4      0.00   0.0  0
 0MF  CONST_12  C17  C10  C15  C5    180.00   0.0  0
 0MF  CONST_13  O37  C9   C3   C6      0.00   0.0  0
 0MF  CONST_14  C9   O37  C18  C6      0.00   0.0  0
 0MF  CONST_15  C8   C16  C12  C7      0.00   0.0  0
 0MF  CONST_16  C8   C14  C13  C7      0.00   0.0  0
 0MF  CONST_17  C18  C6   C3   C9      0.00   0.0  0
 0MF  CONST_18  C19  C11  C17  C10   180.00   0.0  0
 0MF  CONST_19  O38  N28  C17  C10   180.00   0.0  0
 0MF  CONST_20  N28  O38  C19  C11     0.00   0.0  0
 0MF  CONST_21  O38  N28  C17  C11     0.00   0.0  0
 0MF  CONST_23  C14  C13  C7   C12     0.00   0.0  0
 0MF  CONST_24  C14  C8   C16  C12     0.00   0.0  0
 0MF  CONST_25  C16  C12  C7   C13     0.00   0.0  0
 0MF  CONST_26  C16  C8   C14  C13     0.00   0.0  0
 0MF  CONST_28  O38  C19  C11  C17     0.00   0.0  0
 0MF  CONST_29  C19  O38  N28  C17     0.00   0.0  0
 0MF  CONST_30  N28  C17  C11  C19     0.00   0.0  0
 0MF  CONST_31  N29  C12  C16  C8    180.00   0.0  0
 0MF  CONST_32  N29  C12  C7   C13   180.00   0.0  0
 0MF  CONST_33  O39  C15  C5   C2    180.00   0.0  0
 0MF  CONST_34  C21  C18  C6   C3    180.00   0.0  0
 0MF  CONST_35  O39  C15  C10  C4    180.00   0.0  0
 0MF  CONST_36  CL4  C16  C12  C7    180.00   0.0  0
 0MF  CONST_37  N32  C14  C13  C7    180.00   0.0  0
 0MF  CONST_38  N31  C13  C14  C8    180.00   0.0  0
 0MF  CONST_39  C21  C18  O37  C9    180.00   0.0  0
 0MF  CONST_40  C20  C11  C17  C10     0.00   0.0  0
 0MF  CONST_41  N31  C13  C7   C12   180.00   0.0  0
 0MF  CONST_42  CL4  C16  C8   C14   180.00   0.0  0
 0MF  CONST_43  N32  C14  C8   C16   180.00   0.0  0
 0MF  CONST_44  C26  C19  C11  C17   180.00   0.0  0
 0MF  CONST_45  O39  C15  C10  C17     0.00   0.0  0
 0MF  CONST_46  O38  C19  C11  C20   180.00   0.0  0
 0MF  CONST_47  N28  C17  C11  C20   180.00   0.0  0
 0MF  CONST_48  N28  O38  C19  C26   180.00   0.0  0
 0MF  CONST_49  CL4  C16  C12  N29     0.00   0.0  0
 0MF  CONST_50  C24  N30  C20  C11   180.00   0.0  0
 0MF  CONST_52  H5   C5   C2   C1    180.00   0.0  0
 0MF  CONST_53  H4   C4   C1   C2    180.00   0.0  0
 0MF  CONST_54  H2   C2   C1   C4    180.00   0.0  0
 0MF  CONST_55  H1   C1   C2   C5    180.00   0.0  0
 0MF  CONST_56  H9   C9   C3   C6    180.00   0.0  0
 0MF  CONST_57  H6   C6   C3   C9    180.00   0.0  0
 0MF  CONST_58  H8   C8   C16  C12   180.00   0.0  0
 0MF  CONST_59  H7   C7   C13  C14   180.00   0.0  0
 0MF  CONST_60  H3   C3   C6   C18   180.00   0.0  0
 0MF  CONST_61  C18  C21  N31  C13   180.00   0.0  0
 0MF  CONST_62  O34  C20  N30  C24     0.00   0.0  0
 0MF  CONST_63  O34  C20  N30  C25   180.00   0.0  0
 0MF  CONST_64  C21  N31  C13  C7      0.00   0.0  0
 0MF  CONST_65  O36  N32  C14  C8    180.00   0.0  0
 0MF  CONST_66  O33  N32  C14  C8      0.00   0.0  0
 0MF  CONST_67  O36  N32  C14  C13     0.00   0.0  0
 0MF  CONST_68  O33  N32  C14  C13   180.00   0.0  0
 0MF  CONST_69  C21  N31  C13  C14   180.00   0.0  0
 0MF  CONST_70  H24  N31  C13  C7    180.00   0.0  0
 0MF  CONST_71  O35  C21  N31  C13     0.00   0.0  0
 0MF  Var_01    C22  N29  C12  C7    -25.58  30.0  2
 0MF  Var_02    C24  C22  N29  C12  -168.37  30.0  1
 0MF  Var_03    C25  C23  N29  C12   170.13  30.0  1
 0MF  Var_04    C25  N30  C24  C22    57.49  30.0  1
 0MF  Var_05    C24  N30  C25  C23   -54.70  30.0  1
 0MF  Var_06    N30  C24  C22  N29   -58.89  30.0  1
 0MF  Var_07    N30  C25  C23  N29    52.55  30.0  1
 0MF  Var_08    N30  C20  C11  C17   -61.82  30.0  2
 0MF  Var_09    O35  C21  C18  C6      0.11  30.0  2
 0MF  Var_10    H18  C26  C19  C11   119.08  30.0  2
 0MF  Var_11    H21  C27  O39  C15   -62.95  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
 0MF  plan-1  C3   0.020
 0MF  plan-1  C6   0.020
 0MF  plan-1  C9   0.020
 0MF  plan-1  C18  0.020
 0MF  plan-1  C21  0.020
 0MF  plan-1  O37  0.020
 0MF  plan-1  H6   0.020
 0MF  plan-1  H9   0.020
 0MF  plan-1  H3   0.020
 0MF  plan-2  C10  0.020
 0MF  plan-2  C11  0.020
 0MF  plan-2  C17  0.020
 0MF  plan-2  C19  0.020
 0MF  plan-2  C26  0.020
 0MF  plan-2  N28  0.020
 0MF  plan-2  O38  0.020
 0MF  plan-2  C20  0.020
 0MF  plan-3  C7   0.020
 0MF  plan-3  C8   0.020
 0MF  plan-3  C12  0.020
 0MF  plan-3  C13  0.020
 0MF  plan-3  C14  0.020
 0MF  plan-3  C16  0.020
 0MF  plan-3  N29  0.020
 0MF  plan-3  N31  0.020
 0MF  plan-3  N32  0.020
 0MF  plan-3  CL4  0.020
 0MF  plan-3  H7   0.020
 0MF  plan-3  H8   0.020
 0MF  plan-4  C1   0.020
 0MF  plan-4  C2   0.020
 0MF  plan-4  C4   0.020
 0MF  plan-4  C5   0.020
 0MF  plan-4  C10  0.020
 0MF  plan-4  C15  0.020
 0MF  plan-4  C17  0.020
 0MF  plan-4  O39  0.020
 0MF  plan-4  H1   0.020
 0MF  plan-4  H2   0.020
 0MF  plan-4  H4   0.020
 0MF  plan-4  H5   0.020
 0MF  plan-5  C13  0.020
 0MF  plan-5  C18  0.020
 0MF  plan-5  C21  0.020
 0MF  plan-5  N31  0.020
 0MF  plan-5  O35  0.020
 0MF  plan-5  H24  0.020
 0MF  plan-6  C11  0.020
 0MF  plan-6  C24  0.020
 0MF  plan-6  C25  0.020
 0MF  plan-6  N30  0.020
 0MF  plan-6  O34  0.020
 0MF  plan-6  C20  0.020
 0MF  plan-7  C14  0.020
 0MF  plan-7  N32  0.020
 0MF  plan-7  O33  0.020
 0MF  plan-7  O36  0.020

