# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 03:04:12 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
#
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
 XFA  XFA  2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide  ligand  69  38  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XFA
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
 XFA  C2   C   CR16  0  -0.355   2.6709   1.4605  -1.3168
 XFA  C4   C   CR6   0   0.141   1.2905  -0.5399  -1.2263
 XFA  C6   C   CR6   0  -0.069   2.8475  -0.1585  -3.0407
 XFA  C9   C   CR6   0   0.332   0.5853   2.2138   0.7278
 XFA  C14  C   CR16  0  -0.306   0.4421   2.6543   2.0401
 XFA  C13  C   CR16  0  -0.276  -0.2752   3.8062   2.3121
 XFA  C12  C   CR6   0   0.013  -0.8470   4.5194   1.2685
 XFA  C11  C   CR16  0  -0.173  -0.7011   4.0931  -0.0404
 XFA  C1   C   CR16  0  -0.213   3.2486   1.0546  -2.5091
 XFA  C3   C   CR6   0   0.356   1.7199   0.6817  -0.6799
 XFA  C5   C   CR16  0  -0.215   1.8879  -0.9426  -2.4279
 XFA  CL1  CL  CL    0  -0.136   3.5514  -0.7096  -4.5276
 XFA  O8   O   O2    0  -0.471   1.2557   1.0443   0.5578
 XFA  C10  C   CR16  0  -0.342   0.0139   2.9351  -0.3146
 XFA  CL2  CL  CL    0  -0.157  -1.7834   5.9390   1.6068
 XFA  N16  N   NT    0  -0.431   0.3553  -1.3324  -0.5968
 XFA  C17  C   CH2   0  -0.374  -0.8559  -0.7730  -0.0531
 XFA  C18  C   C     0   0.501  -0.9131  -0.9040   1.4666
 XFA  N19  N   NT    0  -0.238  -2.0184  -0.3978   2.0645
 XFA  N20  N   NT    0  -0.345  -2.9500   0.2522   1.2927
 XFA  C21  C   CH3   0  -0.561  -2.1552  -0.4520   3.5103
 XFA  O22  O   O     0  -0.605  -0.0441  -1.4666   2.1031
 XFA  C23  C   CH2   0  -0.335  -4.2682  -0.3747   1.1992
 XFA  C24  C   CR6   0   0.058  -5.1182   0.7743   0.7506
 XFA  C25  C   CR6   0  -0.019  -4.4324   1.9674   0.9402
 XFA  C26  C   CH2   0  -0.286  -3.0822   1.6903   1.5172
 XFA  C27  C   CR16  0  -0.275  -6.4008   0.7723   0.2292
 XFA  C28  C   CR16  0  -0.139  -6.9892   1.9893  -0.0998
 XFA  C29  C   CR16  0  -0.314  -6.3018   3.1839   0.0923
 XFA  C30  C   CR16  0  -0.260  -5.0130   3.1812   0.6150
 XFA  C31  C   CH2   0  -0.432   0.3256  -2.7386  -0.8739
 XFA  C32  C   C     0   0.530   1.6710  -3.4207  -0.6404
 XFA  N33  N   NH1   0  -0.622   1.8140  -4.5691  -1.3235
 XFA  C34  C   CH2   0  -0.252   2.9625  -5.4355  -1.1922
 XFA  C35  C   CH2   0  -0.357   2.8712  -6.3729   0.0058
 XFA  N36  N   NH1   0  -0.589   4.0253  -7.2462   0.0424
 XFA  C37  C   CH3   0  -0.520   3.9751  -8.1957   1.1348
 XFA  O38  O   O     0  -0.542   2.5177  -2.9697   0.1076
 XFA  H1   H   HCR6  0   0.288   2.9896   2.3897  -0.8603
 XFA  H2   H   HCR6  0   0.290   0.8848   2.0894   2.8502
 XFA  H3   H   HCR6  0   0.284  -0.3916   4.1369   3.3350
 XFA  H4   H   HCR6  0   0.275  -1.1544   4.6437  -0.8534
 XFA  H5   H   HCR6  0   0.263   4.0005   1.6612  -2.9927
 XFA  H6   H   HCR6  0   0.288   1.5928  -1.8707  -2.8982
 XFA  H7   H   HCR6  0   0.299   0.1064   2.6101  -1.3422
 XFA  H8   H   HCH2  0   0.291  -0.9830   0.2634  -0.3642
 XFA  H9   H   HCH2  0   0.263  -1.7211  -1.2881  -0.4851
 XFA  H10  H   HCH3  0   0.281  -1.4773   0.2415   4.0109
 XFA  H11  H   HCH3  0   0.260  -3.1744  -0.1893   3.7830
 XFA  H12  H   HCH3  0   0.241  -1.9570  -1.4557   3.8813
 XFA  H13  H   HCH2  0   0.257  -4.2496  -1.2073   0.4913
 XFA  H14  H   HCH2  0   0.264  -4.6278  -0.7698   2.1604
 XFA  H15  H   HCH2  0   0.206  -3.0458   1.9694   2.5797
 XFA  H16  H   HCH2  0   0.300  -2.2811   2.2303   1.0122
 XFA  H17  H   HCR6  0   0.240  -6.9389  -0.1550   0.0758
 XFA  H18  H   HCR6  0   0.252  -7.9894   2.0070  -0.5132
 XFA  H19  H   HCR6  0   0.234  -6.7726   4.1223  -0.1703
 XFA  H20  H   HCR6  0   0.271  -4.4772   4.1117   0.7626
 XFA  H21  H   HCH2  0   0.285  -0.3810  -3.2055  -0.1836
 XFA  H22  H   HCH2  0   0.289  -0.0504  -2.9699  -1.8813
 XFA  H23  H   HNH1  0   0.404   1.0558  -4.8857  -1.9055
 XFA  H24  H   HCH2  0   0.225   3.0452  -6.0217  -2.1073
 XFA  H25  H   HCH2  0   0.234   3.8630  -4.8222  -1.1208
 XFA  H26  H   HCH2  0   0.251   2.7490  -5.7814   0.9262
 XFA  H27  H   HCH2  0   0.258   1.9726  -6.9900  -0.0905
 XFA  H28  H   HNH1  0   0.332   4.8612  -6.6826   0.1377
 XFA  H30  H   HCH3  0   0.198   4.8914  -8.7855   1.1546
 XFA  H31  H   HCH3  0   0.191   3.8493  -7.7370   2.1256
 XFA  H32  H   HCH3  0   0.263   3.1426  -8.8863   0.9876

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
 XFA  CL2  C12  single    1.734  0.020  1.734
 XFA  C37  N36  single    1.448  0.020  1.448
 XFA  C12  C11  aromatic  1.384  0.020  1.384
 XFA  C12  C13  aromatic  1.387  0.020  1.387
 XFA  C11  C10  aromatic  1.388  0.020  1.388
 XFA  N36  C35  single    1.448  0.020  1.448
 XFA  C13  C14  aromatic  1.384  0.020  1.384
 XFA  C35  C34  single    1.524  0.020  1.524
 XFA  C10  C9   aromatic  1.390  0.020  1.390
 XFA  C21  N19  single    1.453  0.020  1.453
 XFA  C34  N33  single    1.445  0.020  1.445
 XFA  C14  C9   aromatic  1.392  0.020  1.392
 XFA  O22  C18  double    1.215  0.020  1.215
 XFA  C9   O8   single    1.359  0.020  1.359
 XFA  N33  C32  single    1.344  0.020  1.344
 XFA  N19  C18  single    1.355  0.020  1.355
 XFA  N19  N20  single    1.373  0.020  1.373
 XFA  C18  C17  single    1.526  0.020  1.526
 XFA  O8   C3   single    1.371  0.020  1.371
 XFA  C32  O38  double    1.216  0.020  1.216
 XFA  C32  C31  single    1.526  0.020  1.526
 XFA  C3   C2   aromatic  1.384  0.020  1.384
 XFA  C3   C4   aromatic  1.405  0.020  1.405
 XFA  C2   C1   aromatic  1.386  0.020  1.386
 XFA  N20  C26  single    1.461  0.020  1.461
 XFA  N20  C23  single    1.463  0.020  1.463
 XFA  C26  C25  single    1.494  0.020  1.494
 XFA  C17  N16  single    1.441  0.020  1.441
 XFA  N16  C4   single    1.378  0.020  1.378
 XFA  N16  C31  single    1.434  0.020  1.434
 XFA  C4   C5   aromatic  1.401  0.020  1.401
 XFA  C23  C24  single    1.498  0.020  1.498
 XFA  C1   C6   aromatic  1.384  0.020  1.384
 XFA  C25  C24  aromatic  1.389  0.020  1.389
 XFA  C25  C30  aromatic  1.384  0.020  1.384
 XFA  C5   C6   aromatic  1.382  0.020  1.382
 XFA  C6   CL1  single    1.735  0.020  1.735
 XFA  C24  C27  aromatic  1.385  0.020  1.385
 XFA  C30  C29  aromatic  1.391  0.020  1.391
 XFA  C27  C28  aromatic  1.391  0.020  1.391
 XFA  C29  C28  aromatic  1.392  0.020  1.392
 XFA  C2   H1   single    0.930  0.020  1.080
 XFA  C14  H2   single    0.930  0.020  1.080
 XFA  C13  H3   single    0.930  0.020  1.080
 XFA  C11  H4   single    0.930  0.020  1.080
 XFA  C1   H5   single    0.930  0.020  1.080
 XFA  C5   H6   single    0.930  0.020  1.080
 XFA  C10  H7   single    0.930  0.020  1.080
 XFA  C17  H8   single    0.970  0.020  1.090
 XFA  C17  H9   single    0.970  0.020  1.090
 XFA  C21  H10  single    0.970  0.020  1.090
 XFA  C21  H11  single    0.970  0.020  1.090
 XFA  C21  H12  single    0.970  0.020  1.090
 XFA  C23  H13  single    0.970  0.020  1.090
 XFA  C23  H14  single    0.970  0.020  1.090
 XFA  C26  H15  single    0.970  0.020  1.090
 XFA  C26  H16  single    0.970  0.020  1.090
 XFA  C27  H17  single    0.930  0.020  1.080
 XFA  C28  H18  single    0.930  0.020  1.080
 XFA  C29  H19  single    0.930  0.020  1.080
 XFA  C30  H20  single    0.930  0.020  1.080
 XFA  C31  H21  single    0.970  0.020  1.090
 XFA  C31  H22  single    0.970  0.020  1.090
 XFA  N33  H23  single    0.860  0.020  1.020
 XFA  C34  H24  single    0.970  0.020  1.090
 XFA  C34  H25  single    0.970  0.020  1.090
 XFA  C35  H26  single    0.970  0.020  1.090
 XFA  C35  H27  single    0.970  0.020  1.090
 XFA  N36  H28  single    0.890  0.020  1.040
 XFA  C37  H30  single    0.970  0.020  1.090
 XFA  C37  H31  single    0.970  0.020  1.090
 XFA  C37  H32  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
 XFA  H1   C2   C3   119.39  3.000
 XFA  H1   C2   C1   119.42  3.000
 XFA  C3   C2   C1   121.16  3.000
 XFA  N16  C4   C5   121.06  3.000
 XFA  C5   C4   C3   116.93  3.000
 XFA  N16  C4   C3   121.98  3.000
 XFA  CL1  C6   C5   118.77  3.000
 XFA  CL1  C6   C1   119.34  3.000
 XFA  C5   C6   C1   121.88  3.000
 XFA  C10  C9   O8   123.75  3.000
 XFA  O8   C9   C14  116.18  3.000
 XFA  C10  C9   C14  120.03  3.000
 XFA  H2   C14  C13  119.95  3.000
 XFA  H2   C14  C9   119.91  3.000
 XFA  C13  C14  C9   120.14  3.000
 XFA  H3   C13  C12  120.67  3.000
 XFA  H3   C13  C14  119.76  3.000
 XFA  C12  C13  C14  119.58  3.000
 XFA  CL2  C12  C11  119.57  3.000
 XFA  C11  C12  C13  120.64  3.000
 XFA  CL2  C12  C13  119.78  3.000
 XFA  H4   C11  C10  119.48  3.000
 XFA  H4   C11  C12  120.66  3.000
 XFA  C10  C11  C12  119.86  3.000
 XFA  H5   C1   C6   121.47  3.000
 XFA  H5   C1   C2   120.72  3.000
 XFA  C6   C1   C2   117.80  3.000
 XFA  O8   C3   C4   118.52  3.000
 XFA  C4   C3   C2   121.33  3.000
 XFA  O8   C3   C2   119.95  3.000
 XFA  H6   C5   C6   118.91  3.000
 XFA  H6   C5   C4   120.21  3.000
 XFA  C6   C5   C4   120.87  3.000
 XFA  C3   O8   C9   120.51  3.000
 XFA  H7   C10  C11  118.83  3.000
 XFA  H7   C10  C9   121.41  3.000
 XFA  C11  C10  C9   119.75  3.000
 XFA  C31  N16  C17  115.88  3.000
 XFA  C31  N16  C4   119.33  3.000
 XFA  C17  N16  C4   121.31  3.000
 XFA  H9   C17  H8   104.04  3.000
 XFA  H9   C17  C18  108.82  3.000
 XFA  H8   C17  C18  111.20  3.000
 XFA  H9   C17  N16  109.42  3.000
 XFA  H8   C17  N16  111.08  3.000
 XFA  C18  C17  N16  111.95  3.000
 XFA  O22  C18  N19  121.68  3.000
 XFA  N19  C18  C17  115.96  3.000
 XFA  O22  C18  C17  122.31  3.000
 XFA  C21  N19  N20  120.86  3.000
 XFA  N20  N19  C18  118.84  3.000
 XFA  C21  N19  C18  120.12  3.000
 XFA  C26  N20  C23  110.49  3.000
 XFA  C23  N20  N19  116.39  3.000
 XFA  C26  N20  N19  116.16  3.000
 XFA  H12  C21  H11  107.95  3.000
 XFA  H12  C21  H10  108.45  3.000
 XFA  H11  C21  H10  108.28  3.000
 XFA  H12  C21  N19  110.88  3.000
 XFA  H11  C21  N19  109.19  3.000
 XFA  H10  C21  N19  111.98  3.000
 XFA  H14  C23  H13  107.33  3.000
 XFA  H14  C23  C24  110.60  3.000
 XFA  H13  C23  C24  113.58  3.000
 XFA  H14  C23  N20  113.13  3.000
 XFA  H13  C23  N20  110.65  3.000
 XFA  C24  C23  N20  101.64  3.000
 XFA  C27  C24  C25  120.66  3.000
 XFA  C27  C24  C23  129.60  3.000
 XFA  C25  C24  C23  109.74  3.000
 XFA  C30  C25  C26  129.22  3.000
 XFA  C30  C25  C24  120.93  3.000
 XFA  C26  C25  C24  109.85  3.000
 XFA  H16  C26  H15  107.32  3.000
 XFA  H16  C26  C25  113.16  3.000
 XFA  H15  C26  C25  110.86  3.000
 XFA  H16  C26  N20  110.48  3.000
 XFA  H15  C26  N20  113.28  3.000
 XFA  C25  C26  N20  101.82  3.000
 XFA  H17  C27  C28  120.36  3.000
 XFA  H17  C27  C24  120.99  3.000
 XFA  C28  C27  C24  118.66  3.000
 XFA  H18  C28  C29  119.68  3.000
 XFA  H18  C28  C27  119.70  3.000
 XFA  C29  C28  C27  120.62  3.000
 XFA  H19  C29  C30  119.73  3.000
 XFA  H19  C29  C28  119.74  3.000
 XFA  C30  C29  C28  120.53  3.000
 XFA  H20  C30  C29  120.51  3.000
 XFA  H20  C30  C25  120.89  3.000
 XFA  C29  C30  C25  118.60  3.000
 XFA  H22  C31  H21  105.53  3.000
 XFA  H22  C31  C32  110.33  3.000
 XFA  H21  C31  C32  106.41  3.000
 XFA  H22  C31  N16  112.98  3.000
 XFA  H21  C31  N16  108.08  3.000
 XFA  C32  C31  N16  112.98  3.000
 XFA  O38  C32  N33  123.73  3.000
 XFA  O38  C32  C31  122.81  3.000
 XFA  N33  C32  C31  113.45  3.000
 XFA  H23  N33  C34  117.56  3.000
 XFA  H23  N33  C32  118.84  3.000
 XFA  C34  N33  C32  123.43  3.000
 XFA  H25  C34  H24  107.13  3.000
 XFA  H25  C34  C35  110.09  3.000
 XFA  H24  C34  C35  109.50  3.000
 XFA  H25  C34  N33  108.95  3.000
 XFA  H24  C34  N33  107.85  3.000
 XFA  C35  C34  N33  113.12  3.000
 XFA  H27  C35  H26  106.59  3.000
 XFA  H27  C35  N36  108.45  3.000
 XFA  H26  C35  N36  113.05  3.000
 XFA  H27  C35  C34  109.08  3.000
 XFA  H26  C35  C34  109.48  3.000
 XFA  N36  C35  C34  110.07  3.000
 XFA  H28  N36  C37  108.81  3.000
 XFA  H28  N36  C35  108.95  3.000
 XFA  C37  N36  C35  112.76  3.000
 XFA  H32  C37  H31  107.36  3.000
 XFA  H32  C37  H30  107.54  3.000
 XFA  H31  C37  H30  107.80  3.000
 XFA  H32  C37  N36  109.84  3.000
 XFA  H31  C37  N36  114.23  3.000
 XFA  H30  C37  N36  109.83  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
 XFA  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 XFA  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 XFA  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 XFA  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 XFA  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 XFA  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 XFA  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 XFA  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 XFA  CONST_09  C11  C12  C13  C14     0.00   0.0  0
 XFA  CONST_10  C11  C10  C9   C14     0.00   0.0  0
 XFA  CONST_11  C10  C11  C12  C13     0.00   0.0  0
 XFA  CONST_12  C10  C9   C14  C13     0.00   0.0  0
 XFA  CONST_13  C29  C30  C25  C24     0.00   0.0  0
 XFA  CONST_14  C29  C28  C27  C24     0.00   0.0  0
 XFA  CONST_15  C28  C27  C24  C25     0.00   0.0  0
 XFA  CONST_16  C28  C29  C30  C25     0.00   0.0  0
 XFA  CONST_17  C30  C25  C24  C27     0.00   0.0  0
 XFA  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 XFA  CONST_19  N16  C4   C3   C2    180.00   0.0  0
 XFA  CONST_20  CL1  C6   C1   C2    180.00   0.0  0
 XFA  CONST_21  CL1  C6   C5   C4    180.00   0.0  0
 XFA  CONST_22  N16  C4   C5   C6    180.00   0.0  0
 XFA  CONST_23  CL2  C12  C13  C14   180.00   0.0  0
 XFA  CONST_24  O8   C9   C14  C13   180.00   0.0  0
 XFA  CONST_25  O8   C9   C10  C11   180.00   0.0  0
 XFA  CONST_26  O8   C3   C2   C1    180.00   0.0  0
 XFA  CONST_27  O8   C3   C4   C5    180.00   0.0  0
 XFA  CONST_28  CL2  C12  C11  C10   180.00   0.0  0
 XFA  CONST_29  H1   C2   C3   C4    180.00   0.0  0
 XFA  CONST_30  H4   C11  C10  C9    180.00   0.0  0
 XFA  CONST_31  H3   C13  C14  C9    180.00   0.0  0
 XFA  CONST_32  H7   C10  C9   C14   180.00   0.0  0
 XFA  CONST_33  H2   C14  C13  C12   180.00   0.0  0
 XFA  CONST_34  H6   C5   C6   C1    180.00   0.0  0
 XFA  CONST_35  H5   C1   C2   C3    180.00   0.0  0
 XFA  CONST_36  H17  C27  C24  C23     0.00   0.0  0
 XFA  CONST_37  H20  C30  C25  C24   180.00   0.0  0
 XFA  CONST_38  H18  C28  C27  C24   180.00   0.0  0
 XFA  CONST_39  H19  C29  C30  C25   180.00   0.0  0
 XFA  CONST_44  N20  N19  C18  C17     0.00   0.0  0
 XFA  CONST_45  O22  C18  N19  N20   180.00   0.0  0
 XFA  CONST_46  C21  N19  C18  C17   180.00   0.0  0
 XFA  CONST_47  O22  C18  N19  C21     0.00   0.0  0
 XFA  CONST_48  C34  N33  C32  C31   180.00   0.0  0
 XFA  CONST_49  O38  C32  N33  C34     0.00   0.0  0
 XFA  CONST_50  H23  N33  C32  C31     0.00   0.0  0
 XFA  Var_01    C24  C25  C26  N20    14.58  30.0  1
 XFA  Var_02    C25  C24  C23  N20   -15.12  30.0  1
 XFA  Var_03    C25  C26  N20  C23   -24.95  30.0  1
 XFA  Var_04    C26  N20  C23  C24    25.11  30.0  1
 XFA  Var_05    C10  C9   O8   C3     17.67  30.0  2
 XFA  Var_06    C18  C17  N16  C4   -115.04  30.0  2
 XFA  Var_07    C32  C31  N16  C4     54.80  30.0  3
 XFA  Var_08    H10  C21  N19  N20  -103.54  30.0  3
 XFA  Var_09    O22  C18  C17  N16    -2.62  30.0  1
 XFA  Var_10    N33  C32  C31  N16  -157.26  30.0  1
 XFA  Var_11    C35  C34  N33  C32    82.77  30.0  1
 XFA  Var_12    N36  C35  C34  N33   177.63  30.0  1
 XFA  Var_13    C37  N36  C35  C34  -177.97  30.0  1
 XFA  Var_14    H30  C37  N36  C35  -176.52  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
 XFA  plan-1  C9   0.020
 XFA  plan-1  C14  0.020
 XFA  plan-1  C13  0.020
 XFA  plan-1  C12  0.020
 XFA  plan-1  C11  0.020
 XFA  plan-1  O8   0.020
 XFA  plan-1  C10  0.020
 XFA  plan-1  CL2  0.020
 XFA  plan-1  H2   0.020
 XFA  plan-1  H3   0.020
 XFA  plan-1  H4   0.020
 XFA  plan-1  H7   0.020
 XFA  plan-2  C2   0.020
 XFA  plan-2  C4   0.020
 XFA  plan-2  C6   0.020
 XFA  plan-2  C1   0.020
 XFA  plan-2  C3   0.020
 XFA  plan-2  C5   0.020
 XFA  plan-2  CL1  0.020
 XFA  plan-2  O8   0.020
 XFA  plan-2  N16  0.020
 XFA  plan-2  H1   0.020
 XFA  plan-2  H5   0.020
 XFA  plan-2  H6   0.020
 XFA  plan-3  C23  0.020
 XFA  plan-3  C24  0.020
 XFA  plan-3  C25  0.020
 XFA  plan-3  C26  0.020
 XFA  plan-3  C27  0.020
 XFA  plan-3  C28  0.020
 XFA  plan-3  C29  0.020
 XFA  plan-3  C30  0.020
 XFA  plan-3  H17  0.020
 XFA  plan-3  H18  0.020
 XFA  plan-3  H19  0.020
 XFA  plan-3  H20  0.020
 XFA  plan-4  C17  0.020
 XFA  plan-4  C18  0.020
 XFA  plan-4  N19  0.020
 XFA  plan-4  N20  0.020
 XFA  plan-4  C21  0.020
 XFA  plan-4  O22  0.020
 XFA  plan-5  C31  0.020
 XFA  plan-5  C32  0.020
 XFA  plan-5  N33  0.020
 XFA  plan-5  C34  0.020
 XFA  plan-5  O38  0.020
 XFA  plan-5  H23  0.020
 XFA  plan-6  C4   0.020
 XFA  plan-6  N16  0.020
 XFA  plan-6  C17  0.020
 XFA  plan-6  C31  0.020

