# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 07:55:41 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: {[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccccc5)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
 335  335  '{[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)'  ligand  69  44  .  2022-03-29  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_335
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
 335  C32   C  CH2   0  -0.531   0.4499  71.8073  68.7312
 335  C33   C  CR6   0   0.144   1.5312  72.6742  68.1444
 335  C4A   C  CR16  0  -0.318   1.2265  73.7541  67.3221
 335  C4B   C  CR16  0  -0.268   2.8748  72.4103  68.4027
 335  C5A   C  CR16  0  -0.257   2.2199  74.5672  66.7993
 335  C5B   C  CR16  0  -0.259   3.8771  73.2094  67.8811
 335  C36   C  CR6   0  -0.111   3.5539  74.3051  67.0872
 335  C37   C  CT    0   0.536   4.6282  75.1751  66.5186
 335  F38   F  F     0  -0.331   5.7313  75.1641  67.3156
 335  F39   F  F     0  -0.337   4.2062  76.4708  66.4500
 335  P40   P  P     0   1.312   5.2005  74.7432  64.8051
 335  O41   O  OH1   0  -0.731   3.8603  74.8066  63.9361
 335  O42   O  OH1   0  -0.730   5.4420  73.1831  64.9964
 335  O43   O  O     0  -0.688   6.3255  75.5766  64.3307
 335  C1    C  CT    0   0.054  -0.0359  72.2986  70.1218
 335  C12   C  CH2   0  -0.573  -0.8831  73.5958  70.0138
 335  C13   C  CR6   0   0.173  -2.2806  73.3657  69.5077
 335  C1A   C  CR16  0  -0.309  -2.5829  73.3015  68.1502
 335  C1B   C  CR16  0  -0.295  -3.3247  73.2016  70.4156
 335  C2A   C  CR16  0  -0.251  -3.8700  73.0367  67.7112
 335  C2B   C  CR16  0  -0.258  -4.6157  72.9386  69.9898
 335  C16   C  CR6   0  -0.112  -4.8927  72.8355  68.6312
 335  C17   C  CT    0   0.537  -6.2824  72.5447  68.1640
 335  F18   F  F     0  -0.335  -6.9456  71.7845  69.0809
 335  F19   F  F     0  -0.332  -6.2591  71.8296  67.0052
 335  P20   P  P     0   1.315  -7.3678  74.0204  67.8607
 335  O21   O  OH1   0  -0.732  -6.4291  74.8286  66.8629
 335  O22   O  OH1   0  -0.731  -7.2626  74.8439  69.2260
 335  O23   O  O     0  -0.689  -8.7309  73.6667  67.4119
 335  C51   C  CR6   0   0.106   1.1808  72.4700  71.0212
 335  C6A   C  CR16  0  -0.274   1.8280  71.3383  71.5145
 335  C6B   C  CR16  0  -0.290   1.7187  73.7201  71.3013
 335  C55   C  CR16  0  -0.261   3.5048  72.7088  72.5597
 335  C53   C  CR16  0  -0.240   2.9772  71.4546  72.2794
 335  C54   C  CR16  0  -0.237   2.8727  73.8387  72.0657
 335  N61   N  NR5   0  -0.409  -0.8886  71.2607  70.7111
 335  N62   N  N     0  -0.048  -1.4888  70.3458  69.9534
 335  N63   N  N     0  -0.308  -2.2948  69.6506  70.6548
 335  C7A   C  CR56  0   0.129  -2.2608  70.1200  71.9358
 335  C7B   C  CR56  0   0.359  -1.3513  71.1783  71.9878
 335  C8A   C  CR16  0  -0.294  -2.9656  69.7146  73.0738
 335  C8B   C  CR16  0  -0.262  -1.1058  71.8850  73.1697
 335  C9A   C  CR16  0  -0.267  -2.7287  70.4071  74.2381
 335  C9B   C  CR16  0  -0.262  -1.8113  71.4785  74.2802
 335  H321  H  HCH2  0   0.281   0.8281  70.7892  68.8419
 335  H322  H  HCH2  0   0.281  -0.3940  71.7481  68.0427
 335  H4A   H  HCR6  0   0.271   0.1975  73.9712  67.0690
 335  H4B   H  HCR6  0   0.259   3.1491  71.5659  69.0217
 335  H5A   H  HCR6  0   0.266   1.9367  75.3997  66.1698
 335  H5B   H  HCR6  0   0.265   4.9072  72.9680  68.1046
 335  H41   H  HOH1  0   0.505   3.7572  75.6152  63.4156
 335  H42   H  HOH1  0   0.508   5.9876  72.7675  64.3129
 335  H121  H  HCH2  0   0.283  -0.3557  74.3080  69.3764
 335  H122  H  HCH2  0   0.284  -0.9454  74.0557  71.0022
 335  H1A   H  HCR6  0   0.267  -1.8153  73.4682  67.4063
 335  H1B   H  HCR6  0   0.262  -3.1335  73.2864  71.4782
 335  H2A   H  HCR6  0   0.268  -4.0585  72.9901  66.6472
 335  H2B   H  HCR6  0   0.267  -5.3952  72.8170  70.7294
 335  H21   H  HOH1  0   0.508  -6.8759  75.5097  66.3396
 335  H22   H  HOH1  0   0.505  -8.0472  74.7950  69.7890
 335  H6A   H  HCR6  0   0.260   1.4413  70.3497  71.2985
 335  H6B   H  HCR6  0   0.263   1.2595  74.6213  70.9186
 335  H55   H  HCR6  0   0.258   4.4020  72.8019  73.1577
 335  H53   H  HCR6  0   0.259   3.4615  70.5629  72.6555
 335  H54   H  HCR6  0   0.258   3.2763  74.8217  72.2703
 335  H8A   H  HCR6  0   0.272  -3.6698  68.8947  73.0321
 335  H8B   H  HCR6  0   0.281  -0.4071  72.7072  73.2228
 335  H9A   H  HCR6  0   0.264  -3.2543  70.1325  75.1428
 335  H9B   H  HCR6  0   0.268  -1.6577  71.9969  75.2173

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
 335  C32  C33   single    1.505  0.020  1.505
 335  C32  C1    single    1.553  0.020  1.553
 335  C32  H321  single    0.970  0.020  1.090
 335  C32  H322  single    0.970  0.020  1.090
 335  C33  C4A   aromatic  1.391  0.020  1.391
 335  C33  C4B   aromatic  1.393  0.020  1.393
 335  C4A  C5A   aromatic  1.386  0.020  1.386
 335  C4A  H4A   single    0.930  0.020  1.080
 335  C4B  C5B   aromatic  1.384  0.020  1.384
 335  C4B  H4B   single    0.930  0.020  1.080
 335  C5A  C36   aromatic  1.390  0.020  1.390
 335  C5A  H5A   single    0.930  0.020  1.080
 335  C5B  C36   aromatic  1.391  0.020  1.391
 335  C5B  H5B   single    0.930  0.020  1.080
 335  C36  C37   single    1.495  0.020  1.495
 335  C37  F38   single    1.361  0.020  1.361
 335  C37  F39   single    1.364  0.020  1.364
 335  C37  P40   single    1.857  0.020  1.857
 335  P40  O41   single    1.599  0.020  1.599
 335  P40  O42   single    1.590  0.020  1.590
 335  P40  O43   double    1.478  0.020  1.478
 335  O41  H41   single    0.850  0.020  0.980
 335  O42  H42   single    0.850  0.020  0.980
 335  C1   C12   single    1.553  0.020  1.553
 335  C1   C51   single    1.523  0.020  1.523
 335  C1   N61   single    1.467  0.020  1.467
 335  C12  C13   single    1.504  0.020  1.504
 335  C12  H121  single    0.970  0.020  1.090
 335  C12  H122  single    0.970  0.020  1.090
 335  C13  C1A   aromatic  1.392  0.020  1.392
 335  C13  C1B   aromatic  1.393  0.020  1.393
 335  C1A  C2A   aromatic  1.385  0.020  1.385
 335  C1A  H1A   single    0.930  0.020  1.080
 335  C1B  C2B   aromatic  1.385  0.020  1.385
 335  C1B  H1B   single    0.930  0.020  1.080
 335  C2A  C16   aromatic  1.390  0.020  1.390
 335  C2A  H2A   single    0.930  0.020  1.080
 335  C2B  C16   aromatic  1.390  0.020  1.390
 335  C2B  H2B   single    0.930  0.020  1.080
 335  C16  C17   single    1.495  0.020  1.495
 335  C17  F18   single    1.363  0.020  1.363
 335  C17  F19   single    1.362  0.020  1.362
 335  C17  P20   single    1.857  0.020  1.857
 335  P20  O21   single    1.591  0.020  1.591
 335  P20  O22   single    1.598  0.020  1.598
 335  P20  O23   double    1.478  0.020  1.478
 335  O21  H21   single    0.850  0.020  0.980
 335  O22  H22   single    0.850  0.020  0.980
 335  C51  C6A   aromatic  1.394  0.020  1.394
 335  C51  C6B   aromatic  1.389  0.020  1.389
 335  C6A  C53   aromatic  1.385  0.020  1.385
 335  C6A  H6A   single    0.930  0.020  1.080
 335  C6B  C54   aromatic  1.389  0.020  1.389
 335  C6B  H6B   single    0.930  0.020  1.080
 335  C55  C53   aromatic  1.389  0.020  1.389
 335  C55  C54   aromatic  1.386  0.020  1.386
 335  C55  H55   single    0.930  0.020  1.080
 335  C53  H53   single    0.930  0.020  1.080
 335  C54  H54   single    0.930  0.020  1.080
 335  N61  N62   aromatic  1.331  0.020  1.331
 335  N61  C7B   aromatic  1.360  0.020  1.360
 335  N62  N63   aromatic  1.275  0.020  1.275
 335  N63  C7A   aromatic  1.365  0.020  1.365
 335  C7A  C7B   aromatic  1.396  0.020  1.396
 335  C7A  C8A   aromatic  1.399  0.020  1.399
 335  C7B  C8B   aromatic  1.399  0.020  1.399
 335  C8A  C9A   aromatic  1.375  0.020  1.375
 335  C8A  H8A   single    0.930  0.020  1.080
 335  C8B  C9B   aromatic  1.377  0.020  1.377
 335  C8B  H8B   single    0.930  0.020  1.080
 335  C9A  C9B   aromatic  1.411  0.020  1.411
 335  C9A  H9A   single    0.930  0.020  1.080
 335  C9B  H9B   single    0.930  0.020  1.080

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
 335  H322  C32  H321  106.35  3.000
 335  H322  C32  C1    109.90  3.000
 335  H321  C32  C1    108.22  3.000
 335  H322  C32  C33   109.94  3.000
 335  H321  C32  C33   109.14  3.000
 335  C1    C32  C33   113.06  3.000
 335  C4B   C33  C4A   117.89  3.000
 335  C4B   C33  C32   120.76  3.000
 335  C4A   C33  C32   121.35  3.000
 335  H4A   C4A  C5A   118.41  3.000
 335  H4A   C4A  C33   120.17  3.000
 335  C5A   C4A  C33   121.42  3.000
 335  H4B   C4B  C5B   118.85  3.000
 335  H4B   C4B  C33   119.88  3.000
 335  C5B   C4B  C33   121.28  3.000
 335  H5A   C5A  C36   121.14  3.000
 335  H5A   C5A  C4A   118.91  3.000
 335  C36   C5A  C4A   119.95  3.000
 335  H5B   C5B  C36   121.00  3.000
 335  H5B   C5B  C4B   118.89  3.000
 335  C36   C5B  C4B   120.11  3.000
 335  C37   C36  C5B   120.57  3.000
 335  C37   C36  C5A   120.09  3.000
 335  C5B   C36  C5A   119.33  3.000
 335  P40   C37  F39   105.65  3.000
 335  P40   C37  F38   106.78  3.000
 335  F39   C37  F38   106.73  3.000
 335  P40   C37  C36   115.92  3.000
 335  F39   C37  C36   110.46  3.000
 335  F38   C37  C36   110.80  3.000
 335  O43   P40  O42   118.43  3.000
 335  O43   P40  O41   116.18  3.000
 335  O42   P40  O41   103.39  3.000
 335  O43   P40  C37   113.55  3.000
 335  O42   P40  C37    99.43  3.000
 335  O41   P40  C37   103.53  3.000
 335  H41   O41  P40   114.53  3.000
 335  H42   O42  P40   114.95  3.000
 335  N61   C1   C51   107.87  3.000
 335  N61   C1   C12   107.57  3.000
 335  C51   C1   C12   112.51  3.000
 335  N61   C1   C32   108.53  3.000
 335  C51   C1   C32   108.34  3.000
 335  C12   C1   C32   111.88  3.000
 335  H122  C12  H121  106.34  3.000
 335  H122  C12  C13   108.42  3.000
 335  H121  C12  C13   110.63  3.000
 335  H122  C12  C1    108.66  3.000
 335  H121  C12  C1    108.78  3.000
 335  C13   C12  C1    113.73  3.000
 335  C1B   C13  C1A   117.85  3.000
 335  C1B   C13  C12   119.68  3.000
 335  C1A   C13  C12   122.47  3.000
 335  H1A   C1A  C2A   118.08  3.000
 335  H1A   C1A  C13   120.62  3.000
 335  C2A   C1A  C13   121.29  3.000
 335  H1B   C1B  C2B   118.77  3.000
 335  H1B   C1B  C13   119.85  3.000
 335  C2B   C1B  C13   121.38  3.000
 335  H2A   C2A  C16   121.11  3.000
 335  H2A   C2A  C1A   118.80  3.000
 335  C16   C2A  C1A   120.09  3.000
 335  H2B   C2B  C16   121.09  3.000
 335  H2B   C2B  C1B   118.89  3.000
 335  C16   C2B  C1B   120.02  3.000
 335  C17   C16  C2B   120.34  3.000
 335  C17   C16  C2A   120.35  3.000
 335  C2B   C16  C2A   119.30  3.000
 335  P20   C17  F19   106.76  3.000
 335  P20   C17  F18   105.59  3.000
 335  F19   C17  F18   106.73  3.000
 335  P20   C17  C16   116.10  3.000
 335  F19   C17  C16   110.62  3.000
 335  F18   C17  C16   110.52  3.000
 335  O23   P20  O22   116.33  3.000
 335  O23   P20  O21   118.39  3.000
 335  O22   P20  O21   103.61  3.000
 335  O23   P20  C17   113.49  3.000
 335  O22   P20  C17   103.39  3.000
 335  O21   P20  C17    99.28  3.000
 335  H21   O21  P20   115.09  3.000
 335  H22   O22  P20   114.71  3.000
 335  C6B   C51  C6A   118.64  3.000
 335  C6B   C51  C1    121.98  3.000
 335  C6A   C51  C1    119.25  3.000
 335  H6A   C6A  C53   118.87  3.000
 335  H6A   C6A  C51   120.30  3.000
 335  C53   C6A  C51   120.82  3.000
 335  H6B   C6B  C54   118.44  3.000
 335  H6B   C6B  C51   120.93  3.000
 335  C54   C6B  C51   120.62  3.000
 335  H55   C55  C54   120.32  3.000
 335  H55   C55  C53   120.27  3.000
 335  C54   C55  C53   119.41  3.000
 335  H53   C53  C55   120.25  3.000
 335  H53   C53  C6A   119.60  3.000
 335  C55   C53  C6A   120.15  3.000
 335  H54   C54  C55   120.21  3.000
 335  H54   C54  C6B   119.43  3.000
 335  C55   C54  C6B   120.35  3.000
 335  C7B   N61  N62   109.82  3.000
 335  C7B   N61  C1    128.14  3.000
 335  N62   N61  C1    121.32  3.000
 335  N63   N62  N61   110.29  3.000
 335  C7A   N63  N62   108.25  3.000
 335  C8A   C7A  C7B   121.17  3.000
 335  C8A   C7A  N63   130.65  3.000
 335  C7B   C7A  N63   108.17  3.000
 335  C8B   C7B  C7A   121.92  3.000
 335  C8B   C7B  N61   134.63  3.000
 335  C7A   C7B  N61   103.45  3.000
 335  H8A   C8A  C9A   121.77  3.000
 335  H8A   C8A  C7A   121.09  3.000
 335  C9A   C8A  C7A   117.13  3.000
 335  H8B   C8B  C9B   121.09  3.000
 335  H8B   C8B  C7B   122.66  3.000
 335  C9B   C8B  C7B   116.25  3.000
 335  H9A   C9A  C9B   118.92  3.000
 335  H9A   C9A  C8A   119.77  3.000
 335  C9B   C9A  C8A   121.30  3.000
 335  H9B   C9B  C9A   118.82  3.000
 335  H9B   C9B  C8B   118.96  3.000
 335  C9A   C9B  C8B   122.22  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
 335  CONST_01  C36  C5A  C4A  C33     0.00   0.0  0
 335  CONST_02  C36  C5B  C4B  C33     0.00   0.0  0
 335  CONST_03  C5B  C4B  C33  C4A     0.00   0.0  0
 335  CONST_04  C5B  C36  C5A  C4A     0.00   0.0  0
 335  CONST_05  C5A  C4A  C33  C4B     0.00   0.0  0
 335  CONST_06  C5A  C36  C5B  C4B     0.00   0.0  0
 335  CONST_07  C16  C2A  C1A  C13     0.00   0.0  0
 335  CONST_08  C16  C2B  C1B  C13     0.00   0.0  0
 335  CONST_09  C2B  C1B  C13  C1A     0.00   0.0  0
 335  CONST_10  C2B  C16  C2A  C1A     0.00   0.0  0
 335  CONST_11  C2A  C1A  C13  C1B     0.00   0.0  0
 335  CONST_12  C2A  C16  C2B  C1B     0.00   0.0  0
 335  CONST_13  C55  C53  C6A  C51     0.00   0.0  0
 335  CONST_14  C55  C54  C6B  C51     0.00   0.0  0
 335  CONST_15  C54  C6B  C51  C6A     0.00   0.0  0
 335  CONST_16  C54  C55  C53  C6A     0.00   0.0  0
 335  CONST_17  C53  C6A  C51  C6B     0.00   0.0  0
 335  CONST_18  C53  C55  C54  C6B     0.00   0.0  0
 335  CONST_19  C7A  N63  N62  N61     0.00   0.0  0
 335  CONST_20  N63  C7A  C7B  N61     0.00   0.0  0
 335  CONST_21  C8A  C7A  C7B  N61   180.00   0.0  0
 335  CONST_22  C9B  C8B  C7B  N61   180.00   0.0  0
 335  CONST_23  C7A  C7B  N61  N62     0.00   0.0  0
 335  CONST_24  C8B  C7B  N61  N62   180.00   0.0  0
 335  CONST_25  C7B  C7A  N63  N62     0.00   0.0  0
 335  CONST_26  C8A  C7A  N63  N62   180.00   0.0  0
 335  CONST_27  C7B  N61  N62  N63     0.00   0.0  0
 335  CONST_28  C8B  C7B  C7A  N63   180.00   0.0  0
 335  CONST_29  C9A  C8A  C7A  N63   180.00   0.0  0
 335  CONST_30  C9B  C8B  C7B  C7A     0.00   0.0  0
 335  CONST_31  C9B  C9A  C8A  C7A     0.00   0.0  0
 335  CONST_32  C9A  C8A  C7A  C7B     0.00   0.0  0
 335  CONST_33  C9A  C9B  C8B  C7B     0.00   0.0  0
 335  CONST_34  C8B  C7B  C7A  C8A     0.00   0.0  0
 335  CONST_35  C8B  C9B  C9A  C8A     0.00   0.0  0
 335  CONST_36  C5A  C4A  C33  C32   180.00   0.0  0
 335  CONST_37  C5B  C4B  C33  C32   180.00   0.0  0
 335  CONST_38  C37  C36  C5A  C4A   180.00   0.0  0
 335  CONST_39  C37  C36  C5B  C4B   180.00   0.0  0
 335  CONST_40  C53  C6A  C51  C1    180.00   0.0  0
 335  CONST_41  C54  C6B  C51  C1    180.00   0.0  0
 335  CONST_42  N63  N62  N61  C1    180.00   0.0  0
 335  CONST_43  C7A  C7B  N61  C1    180.00   0.0  0
 335  CONST_44  C8B  C7B  N61  C1      0.00   0.0  0
 335  CONST_45  C2A  C1A  C13  C12   180.00   0.0  0
 335  CONST_46  C2B  C1B  C13  C12   180.00   0.0  0
 335  CONST_47  C17  C16  C2A  C1A   180.00   0.0  0
 335  CONST_48  C17  C16  C2B  C1B   180.00   0.0  0
 335  CONST_49  H5A  C5A  C4A  C33   180.00   0.0  0
 335  CONST_50  H5B  C5B  C4B  C33   180.00   0.0  0
 335  CONST_51  H4B  C4B  C33  C4A   180.00   0.0  0
 335  CONST_52  H4A  C4A  C33  C4B   180.00   0.0  0
 335  CONST_53  H2A  C2A  C1A  C13   180.00   0.0  0
 335  CONST_54  H2B  C2B  C1B  C13   180.00   0.0  0
 335  CONST_55  H1B  C1B  C13  C1A   180.00   0.0  0
 335  CONST_56  H1A  C1A  C13  C1B   180.00   0.0  0
 335  CONST_57  H53  C53  C6A  C51   180.00   0.0  0
 335  CONST_58  H54  C54  C6B  C51   180.00   0.0  0
 335  CONST_59  H6B  C6B  C51  C6A   180.00   0.0  0
 335  CONST_60  H55  C55  C53  C6A   180.00   0.0  0
 335  CONST_61  H6A  C6A  C51  C6B   180.00   0.0  0
 335  CONST_62  H8B  C8B  C7B  N61     0.00   0.0  0
 335  CONST_63  H8A  C8A  C7A  N63     0.00   0.0  0
 335  CONST_64  H9A  C9A  C8A  C7A   180.00   0.0  0
 335  CONST_65  H9B  C9B  C8B  C7B   180.00   0.0  0
 335  Var_01    N62  N61  C1   C51  -139.09  30.0  2
 335  Var_02    N61  C1   C51  C6A    44.07  30.0  2
 335  Var_03    C51  C1   C32  C33   -52.48  30.0  3
 335  Var_04    C1   C32  C33  C4A   -90.84  30.0  2
 335  Var_05    F38  C37  C36  C5A   153.34  30.0  2
 335  Var_06    C1A  C13  C12  C1    -84.92  30.0  2
 335  Var_07    F18  C17  C16  C2A   150.95  30.0  2
 335  Var_08    O41  P40  C37  C36    57.10  30.0  3
 335  Var_09    O21  P20  C17  C16    53.87  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
 335  plan-1  C32  0.020
 335  plan-1  C33  0.020
 335  plan-1  C4A  0.020
 335  plan-1  C4B  0.020
 335  plan-1  C5A  0.020
 335  plan-1  C5B  0.020
 335  plan-1  C36  0.020
 335  plan-1  C37  0.020
 335  plan-1  H4A  0.020
 335  plan-1  H4B  0.020
 335  plan-1  H5A  0.020
 335  plan-1  H5B  0.020
 335  plan-2  C12  0.020
 335  plan-2  C13  0.020
 335  plan-2  C1A  0.020
 335  plan-2  C1B  0.020
 335  plan-2  C2A  0.020
 335  plan-2  C2B  0.020
 335  plan-2  C16  0.020
 335  plan-2  C17  0.020
 335  plan-2  H1A  0.020
 335  plan-2  H1B  0.020
 335  plan-2  H2A  0.020
 335  plan-2  H2B  0.020
 335  plan-3  C1   0.020
 335  plan-3  C51  0.020
 335  plan-3  C6A  0.020
 335  plan-3  C6B  0.020
 335  plan-3  C55  0.020
 335  plan-3  C53  0.020
 335  plan-3  C54  0.020
 335  plan-3  H6A  0.020
 335  plan-3  H6B  0.020
 335  plan-3  H55  0.020
 335  plan-3  H53  0.020
 335  plan-3  H54  0.020
 335  plan-4  C1   0.020
 335  plan-4  N61  0.020
 335  plan-4  N62  0.020
 335  plan-4  N63  0.020
 335  plan-4  C7A  0.020
 335  plan-4  C7B  0.020
 335  plan-4  C8A  0.020
 335  plan-4  C8B  0.020
 335  plan-4  C9A  0.020
 335  plan-4  C9B  0.020
 335  plan-4  H8A  0.020
 335  plan-4  H8B  0.020
 335  plan-4  H9A  0.020
 335  plan-4  H9B  0.020

