# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:08:46 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)Cc4ccccc4
#
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
 JJB  JJB  N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide  ligand  67  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JJB
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
 JJB  O1   O  OS    0  -0.634   -6.6953   0.6672  -0.0722
 JJB  O2   O  OS    0  -0.648   -6.1310  -0.2724   2.1822
 JJB  S3   S  S     0   1.383   -5.8518  -0.1645   0.7620
 JJB  C4   C  CH2   0  -0.713   -5.7608  -1.8136   0.0557
 JJB  C50  C  CR6   0   0.106   -7.1154  -2.4456   0.1404
 JJB  C51  C  CR16  0  -0.274   -8.0348  -2.2760  -0.8911
 JJB  C52  C  CR16  0  -0.242   -9.2954  -2.8484  -0.8038
 JJB  C53  C  CR16  0  -0.257   -9.6479  -3.5879   0.3180
 JJB  C54  C  CR16  0  -0.242   -8.7356  -3.7552   1.3518
 JJB  C55  C  CR16  0  -0.276   -7.4754  -3.1819   1.2655
 JJB  N4   N  NC1   0  -0.837   -4.2767   0.4096   0.6941
 JJB  C5   C  C     0   0.577   -3.6216   0.7254  -0.4770
 JJB  O91  O  O     0  -0.438   -4.1104   0.4742  -1.5587
 JJB  C6   C  CR6   0  -0.045   -2.2956   1.3557  -0.3139
 JJB  C7   C  CR16  0  -0.310   -1.3918   1.2705  -1.3768
 JJB  C8   C  CR6   0   0.021   -0.1323   1.8269  -1.3045
 JJB  C9   C  CR6   0   0.393    0.2383   2.5170  -0.1342
 JJB  C10  C  CR16  0  -0.366   -0.6600   2.6242   0.9260
 JJB  C11  C  CR16  0  -0.277   -1.9136   2.0428   0.8329
 JJB  O3   O  O2    0  -0.455    1.4646   3.0386  -0.1302
 JJB  C12  C  CH2   0  -0.176    1.9889   3.6241   1.0560
 JJB  C13  C  CH2   0  -0.456    3.4403   3.9762   0.8085
 JJB  C14  C  CH3   0  -0.673    4.0694   4.5973   2.0477
 JJB  C15  C  CH2   0  -0.357    0.8447   1.6771  -2.4411
 JJB  N99  N  NH1   0  -0.635    2.0122   0.9304  -2.0268
 JJB  C16  C  C     0   0.544    3.2613   1.4282  -2.0285
 JJB  O99  O  O     0  -0.481    3.5835   2.4516  -2.6130
 JJB  C17  C  CR6   0  -0.041    4.2686   0.6396  -1.2553
 JJB  C18  C  CR16  0  -0.266    3.9365  -0.0296  -0.0802
 JJB  C19  C  CR16  0  -0.264    4.9069  -0.6973   0.6476
 JJB  C20  C  CR6   0  -0.007    6.2305  -0.7169   0.2117
 JJB  C21  C  CR16  0  -0.268    6.5616  -0.0410  -0.9634
 JJB  C22  C  CR16  0  -0.254    5.5943   0.6392  -1.6805
 JJB  C23  C  CR6   0   0.398    7.2664  -1.4365   0.9849
 JJB  N24  N  N     0  -0.422    8.5132  -1.3991   0.5252
 JJB  C25  C  CR16  0  -0.011    9.4368  -2.0466   1.2200
 JJB  C26  C  CR16  0  -0.353    9.1363  -2.7397   2.3802
 JJB  C27  C  CR16  0  -0.011    7.8094  -2.7167   2.7750
 JJB  N28  N  N     0  -0.422    6.8793  -2.0723   2.0863
 JJB  H1   H  HCH2  0   0.334   -5.4126  -1.7016  -0.9704
 JJB  H2   H  HCH2  0   0.333   -5.0091  -2.3528   0.6329
 JJB  H3   H  HCR6  0   0.259   -7.7601  -1.7048  -1.7694
 JJB  H4   H  HCR6  0   0.262  -10.0038  -2.7172  -1.6111
 JJB  H5   H  HCR6  0   0.262  -10.6304  -4.0372   0.3839
 JJB  H6   H  HCR6  0   0.262   -9.0054  -4.3331   2.2261
 JJB  H7   H  HCR6  0   0.260   -6.7642  -3.3165   2.0710
 JJB  H8   H  HNC1  0   0.449   -3.7919   0.4287   1.5829
 JJB  H9   H  HCR6  0   0.265   -1.6771   0.7374  -2.2755
 JJB  H10  H  HCR6  0   0.291   -0.4017   3.1650   1.8256
 JJB  H11  H  HCR6  0   0.271   -2.5917   2.1665   1.6678
 JJB  H12  H  HCH2  0   0.229    1.4182   4.5216   1.3197
 JJB  H13  H  HCH2  0   0.226    1.9037   2.9180   1.8897
 JJB  H14  H  HCH2  0   0.234    3.9873   3.0743   0.5236
 JJB  H15  H  HCH2  0   0.233    3.5090   4.6692  -0.0330
 JJB  H16  H  HCH3  0   0.225    3.5393   5.5004   2.3541
 JJB  H17  H  HCH3  0   0.225    4.0612   3.9041   2.8902
 JJB  H18  H  HCH3  0   0.240    5.1062   4.8728   1.8586
 JJB  H19  H  HCH2  0   0.269    0.3538   1.1718  -3.2751
 JJB  H20  H  HCH2  0   0.271    1.1762   2.6480  -2.8074
 JJB  H21  H  HNH1  0   0.403    1.8475   0.0272  -1.6124
 JJB  H22  H  HCR6  0   0.256    2.9215  -0.0171   0.2967
 JJB  H23  H  HCR6  0   0.261    4.6344  -1.2008   1.5644
 JJB  H24  H  HCR6  0   0.259    7.5843  -0.0446  -1.3135
 JJB  H25  H  HCR6  0   0.262    5.8718   1.1652  -2.5842
 JJB  H26  H  HCR6  0   0.280   10.4505  -2.0101   0.8381
 JJB  H27  H  HCR6  0   0.288    9.8915  -3.2671   2.9436
 JJB  H28  H  HCR6  0   0.280    7.4844  -3.2319   3.6716

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
 JJB  O2   S3   double    1.451  0.020  1.451
 JJB  C4   S3   single    1.796  0.020  1.796
 JJB  C4   C50  single    1.497  0.020  1.497
 JJB  S3   N4   single    1.678  0.020  1.678
 JJB  S3   O1   double    1.449  0.020  1.449
 JJB  N4   C5   single    1.379  0.020  1.379
 JJB  C14  C13  single    1.522  0.020  1.522
 JJB  C11  C10  aromatic  1.385  0.020  1.385
 JJB  C11  C6   aromatic  1.390  0.020  1.390
 JJB  C55  C50  aromatic  1.392  0.020  1.392
 JJB  C55  C54  aromatic  1.387  0.020  1.387
 JJB  C50  C51  aromatic  1.392  0.020  1.392
 JJB  C10  C9   aromatic  1.394  0.020  1.394
 JJB  C13  C12  single    1.514  0.020  1.514
 JJB  C5   C6   single    1.477  0.020  1.477
 JJB  C5   O91  double    1.213  0.020  1.213
 JJB  C6   C7   aromatic  1.398  0.020  1.398
 JJB  C54  C53  aromatic  1.389  0.020  1.389
 JJB  C51  C52  aromatic  1.387  0.020  1.387
 JJB  C9   O3   single    1.333  0.020  1.333
 JJB  C9   C8   aromatic  1.408  0.020  1.408
 JJB  C12  O3   single    1.423  0.020  1.423
 JJB  C7   C8   aromatic  1.379  0.020  1.379
 JJB  C53  C52  aromatic  1.389  0.020  1.389
 JJB  C8   C15  single    1.506  0.020  1.506
 JJB  C15  N99  single    1.446  0.020  1.446
 JJB  N99  C16  single    1.345  0.020  1.345
 JJB  O99  C16  double    1.222  0.020  1.222
 JJB  C16  C17  single    1.495  0.020  1.495
 JJB  C17  C22  aromatic  1.392  0.020  1.392
 JJB  C17  C18  aromatic  1.392  0.020  1.392
 JJB  C22  C21  aromatic  1.383  0.020  1.383
 JJB  C18  C19  aromatic  1.385  0.020  1.385
 JJB  C21  C20  aromatic  1.396  0.020  1.396
 JJB  C19  C20  aromatic  1.394  0.020  1.394
 JJB  C20  C23  single    1.479  0.020  1.479
 JJB  C23  N24  aromatic  1.329  0.020  1.329
 JJB  C23  N28  aromatic  1.329  0.020  1.329
 JJB  N24  C25  aromatic  1.325  0.020  1.325
 JJB  N28  C27  aromatic  1.325  0.020  1.325
 JJB  C25  C26  aromatic  1.384  0.020  1.384
 JJB  C27  C26  aromatic  1.385  0.020  1.385
 JJB  C4   H1   single    0.970  0.020  1.090
 JJB  C4   H2   single    0.970  0.020  1.090
 JJB  C51  H3   single    0.930  0.020  1.080
 JJB  C52  H4   single    0.930  0.020  1.080
 JJB  C53  H5   single    0.930  0.020  1.080
 JJB  C54  H6   single    0.930  0.020  1.080
 JJB  C55  H7   single    0.930  0.020  1.080
 JJB  N4   H8   single    0.860  0.020  1.020
 JJB  C7   H9   single    0.930  0.020  1.080
 JJB  C10  H10  single    0.930  0.020  1.080
 JJB  C11  H11  single    0.930  0.020  1.080
 JJB  C12  H12  single    0.970  0.020  1.090
 JJB  C12  H13  single    0.970  0.020  1.090
 JJB  C13  H14  single    0.970  0.020  1.090
 JJB  C13  H15  single    0.970  0.020  1.090
 JJB  C14  H16  single    0.970  0.020  1.090
 JJB  C14  H17  single    0.970  0.020  1.090
 JJB  C14  H18  single    0.970  0.020  1.090
 JJB  C15  H19  single    0.970  0.020  1.090
 JJB  C15  H20  single    0.970  0.020  1.090
 JJB  N99  H21  single    0.860  0.020  1.020
 JJB  C18  H22  single    0.930  0.020  1.080
 JJB  C19  H23  single    0.930  0.020  1.080
 JJB  C21  H24  single    0.930  0.020  1.080
 JJB  C22  H25  single    0.930  0.020  1.080
 JJB  C25  H26  single    0.930  0.020  1.080
 JJB  C26  H27  single    0.930  0.020  1.080
 JJB  C27  H28  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
 JJB  N4   S3   C4   104.52  3.000
 JJB  N4   S3   O2   104.22  3.000
 JJB  C4   S3   O2   109.04  3.000
 JJB  N4   S3   O1   109.08  3.000
 JJB  C4   S3   O1   109.28  3.000
 JJB  O2   S3   O1   119.61  3.000
 JJB  H2   C4   H1   109.21  3.000
 JJB  H2   C4   C50  112.65  3.000
 JJB  H1   C4   C50  112.70  3.000
 JJB  H2   C4   S3   106.31  3.000
 JJB  H1   C4   S3   106.99  3.000
 JJB  C50  C4   S3   108.63  3.000
 JJB  C55  C50  C51  119.51  3.000
 JJB  C51  C50  C4   120.28  3.000
 JJB  C55  C50  C4   120.20  3.000
 JJB  H3   C51  C52  119.94  3.000
 JJB  H3   C51  C50  119.84  3.000
 JJB  C52  C51  C50  120.22  3.000
 JJB  H4   C52  C53  120.07  3.000
 JJB  H4   C52  C51  119.86  3.000
 JJB  C53  C52  C51  120.07  3.000
 JJB  H5   C53  C54  120.06  3.000
 JJB  H5   C53  C52  120.03  3.000
 JJB  C54  C53  C52  119.91  3.000
 JJB  H6   C54  C55  119.83  3.000
 JJB  H6   C54  C53  120.13  3.000
 JJB  C55  C54  C53  120.04  3.000
 JJB  H7   C55  C54  119.93  3.000
 JJB  H7   C55  C50  119.81  3.000
 JJB  C54  C55  C50  120.25  3.000
 JJB  H8   N4   C5   120.92  3.000
 JJB  H8   N4   S3   114.86  3.000
 JJB  C5   N4   S3   123.97  3.000
 JJB  C6   C5   O91  123.26  3.000
 JJB  O91  C5   N4   121.24  3.000
 JJB  C6   C5   N4   115.50  3.000
 JJB  C11  C6   C7   118.67  3.000
 JJB  C7   C6   C5   118.06  3.000
 JJB  C11  C6   C5   123.27  3.000
 JJB  H9   C7   C8   118.86  3.000
 JJB  H9   C7   C6   119.38  3.000
 JJB  C8   C7   C6   121.74  3.000
 JJB  C15  C8   C9   120.33  3.000
 JJB  C15  C8   C7   120.85  3.000
 JJB  C9   C8   C7   118.80  3.000
 JJB  O3   C9   C10  124.11  3.000
 JJB  O3   C9   C8   115.88  3.000
 JJB  C10  C9   C8   120.01  3.000
 JJB  H10  C10  C11  118.83  3.000
 JJB  H10  C10  C9   121.16  3.000
 JJB  C11  C10  C9   120.00  3.000
 JJB  H11  C11  C10  117.85  3.000
 JJB  H11  C11  C6   121.36  3.000
 JJB  C10  C11  C6   120.77  3.000
 JJB  C12  O3   C9   120.18  3.000
 JJB  H13  C12  H12  107.71  3.000
 JJB  H13  C12  C13  110.42  3.000
 JJB  H12  C12  C13  110.38  3.000
 JJB  H13  C12  O3   109.90  3.000
 JJB  H12  C12  O3   110.22  3.000
 JJB  C13  C12  O3   108.22  3.000
 JJB  H15  C13  H14  106.94  3.000
 JJB  H15  C13  C14  110.02  3.000
 JJB  H14  C13  C14  110.01  3.000
 JJB  H15  C13  C12  109.51  3.000
 JJB  H14  C13  C12  109.31  3.000
 JJB  C14  C13  C12  110.98  3.000
 JJB  H18  C14  H17  107.57  3.000
 JJB  H18  C14  H16  107.57  3.000
 JJB  H17  C14  H16  107.78  3.000
 JJB  H18  C14  C13  110.81  3.000
 JJB  H17  C14  C13  111.49  3.000
 JJB  H16  C14  C13  111.44  3.000
 JJB  H20  C15  H19  107.00  3.000
 JJB  H20  C15  N99  108.11  3.000
 JJB  H19  C15  N99  110.05  3.000
 JJB  H20  C15  C8   111.25  3.000
 JJB  H19  C15  C8   109.31  3.000
 JJB  N99  C15  C8   111.03  3.000
 JJB  H21  N99  C16  118.97  3.000
 JJB  H21  N99  C15  116.66  3.000
 JJB  C16  N99  C15  123.94  3.000
 JJB  C17  C16  O99  120.77  3.000
 JJB  C17  C16  N99  115.47  3.000
 JJB  O99  C16  N99  123.76  3.000
 JJB  C22  C17  C18  118.99  3.000
 JJB  C18  C17  C16  121.97  3.000
 JJB  C22  C17  C16  118.93  3.000
 JJB  H22  C18  C19  118.66  3.000
 JJB  H22  C18  C17  120.77  3.000
 JJB  C19  C18  C17  120.55  3.000
 JJB  H23  C19  C20  119.88  3.000
 JJB  H23  C19  C18  119.59  3.000
 JJB  C20  C19  C18  120.53  3.000
 JJB  C23  C20  C21  120.63  3.000
 JJB  C23  C20  C19  120.56  3.000
 JJB  C21  C20  C19  118.81  3.000
 JJB  H24  C21  C22  119.70  3.000
 JJB  H24  C21  C20  119.71  3.000
 JJB  C22  C21  C20  120.59  3.000
 JJB  H25  C22  C21  119.53  3.000
 JJB  H25  C22  C17  119.95  3.000
 JJB  C21  C22  C17  120.52  3.000
 JJB  N28  C23  N24  124.97  3.000
 JJB  N28  C23  C20  117.50  3.000
 JJB  N24  C23  C20  117.54  3.000
 JJB  C25  N24  C23  117.30  3.000
 JJB  H26  C25  C26  121.00  3.000
 JJB  H26  C25  N24  116.79  3.000
 JJB  C26  C25  N24  122.20  3.000
 JJB  H27  C26  C27  121.98  3.000
 JJB  H27  C26  C25  122.01  3.000
 JJB  C27  C26  C25  116.01  3.000
 JJB  H28  C27  N28  116.79  3.000
 JJB  H28  C27  C26  121.01  3.000
 JJB  N28  C27  C26  122.20  3.000
 JJB  C27  N28  C23  117.32  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
 JJB  CONST_01  C53  C54  C55  C50     0.00   0.0  0
 JJB  CONST_02  C53  C52  C51  C50     0.00   0.0  0
 JJB  CONST_03  C54  C55  C50  C51     0.00   0.0  0
 JJB  CONST_04  C54  C53  C52  C51     0.00   0.0  0
 JJB  CONST_05  C55  C50  C51  C52     0.00   0.0  0
 JJB  CONST_06  C55  C54  C53  C52     0.00   0.0  0
 JJB  CONST_07  C9   C10  C11  C6      0.00   0.0  0
 JJB  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 JJB  CONST_09  C10  C11  C6   C7      0.00   0.0  0
 JJB  CONST_10  C10  C9   C8   C7      0.00   0.0  0
 JJB  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 JJB  CONST_12  C11  C6   C7   C8      0.00   0.0  0
 JJB  CONST_13  C20  C21  C22  C17     0.00   0.0  0
 JJB  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 JJB  CONST_15  C21  C22  C17  C18     0.00   0.0  0
 JJB  CONST_16  C21  C20  C19  C18     0.00   0.0  0
 JJB  CONST_17  C23  C20  C19  C18   180.00   0.0  0
 JJB  CONST_18  C22  C17  C18  C19     0.00   0.0  0
 JJB  CONST_19  C22  C21  C20  C19     0.00   0.0  0
 JJB  CONST_20  N24  C23  C20  C19   180.00   0.0  0
 JJB  CONST_21  N28  C23  C20  C19     0.00   0.0  0
 JJB  CONST_22  C25  N24  C23  C20   180.00   0.0  0
 JJB  CONST_23  C27  N28  C23  C20   180.00   0.0  0
 JJB  CONST_24  N24  C23  C20  C21     0.00   0.0  0
 JJB  CONST_25  N28  C23  C20  C21   180.00   0.0  0
 JJB  CONST_26  C23  C20  C21  C22   180.00   0.0  0
 JJB  CONST_27  C26  C25  N24  C23     0.00   0.0  0
 JJB  CONST_28  C26  C27  N28  C23     0.00   0.0  0
 JJB  CONST_29  C27  N28  C23  N24     0.00   0.0  0
 JJB  CONST_30  C27  C26  C25  N24     0.00   0.0  0
 JJB  CONST_31  N28  C23  N24  C25     0.00   0.0  0
 JJB  CONST_32  N28  C27  C26  C25     0.00   0.0  0
 JJB  CONST_33  C54  C55  C50  C4    180.00   0.0  0
 JJB  CONST_34  C52  C51  C50  C4    180.00   0.0  0
 JJB  CONST_35  C10  C11  C6   C5    180.00   0.0  0
 JJB  CONST_36  C8   C7   C6   C5    180.00   0.0  0
 JJB  CONST_37  C15  C8   C7   C6    180.00   0.0  0
 JJB  CONST_38  O3   C9   C8   C7    180.00   0.0  0
 JJB  CONST_39  C15  C8   C9   C10   180.00   0.0  0
 JJB  CONST_40  O3   C9   C10  C11   180.00   0.0  0
 JJB  CONST_41  C21  C22  C17  C16   180.00   0.0  0
 JJB  CONST_42  C19  C18  C17  C16   180.00   0.0  0
 JJB  CONST_43  H6   C54  C55  C50   180.00   0.0  0
 JJB  CONST_44  H4   C52  C51  C50   180.00   0.0  0
 JJB  CONST_45  H7   C55  C50  C51   180.00   0.0  0
 JJB  CONST_46  H5   C53  C52  C51   180.00   0.0  0
 JJB  CONST_47  H3   C51  C52  C53   180.00   0.0  0
 JJB  CONST_48  H10  C10  C11  C6    180.00   0.0  0
 JJB  CONST_49  H11  C11  C6   C7    180.00   0.0  0
 JJB  CONST_50  H9   C7   C8   C9    180.00   0.0  0
 JJB  CONST_51  H24  C21  C22  C17   180.00   0.0  0
 JJB  CONST_52  H23  C19  C18  C17   180.00   0.0  0
 JJB  CONST_53  H25  C22  C17  C18   180.00   0.0  0
 JJB  CONST_54  H22  C18  C19  C20   180.00   0.0  0
 JJB  CONST_55  H26  C25  N24  C23   180.00   0.0  0
 JJB  CONST_56  H28  C27  N28  C23   180.00   0.0  0
 JJB  CONST_57  H27  C26  C25  N24   180.00   0.0  0
 JJB  CONST_58  C6   C5   N4   S3    180.00   0.0  0
 JJB  CONST_59  C17  C16  N99  C15   180.00   0.0  0
 JJB  CONST_60  H8   N4   C5   C6      0.00   0.0  0
 JJB  CONST_61  H21  N99  C16  C17     0.00   0.0  0
 JJB  CONST_62  O91  C5   N4   S3      0.00   0.0  0
 JJB  CONST_63  O99  C16  N99  C15     0.00   0.0  0
 JJB  Var_01    C55  C50  C4   S3    -89.58  30.0  2
 JJB  Var_02    C11  C6   C5   N4    -23.31  30.0  2
 JJB  Var_03    N99  C15  C8   C7   -116.69  30.0  2
 JJB  Var_04    C22  C17  C16  N99   148.93  30.0  2
 JJB  Var_05    C50  C4   S3   O1    -66.45  30.0  1
 JJB  Var_06    C16  N99  C15  C8   -118.24  30.0  3
 JJB  Var_07    C13  C12  O3   C9    173.35  30.0  2
 JJB  Var_08    C5   N4   S3   O1    -47.78  30.0  3
 JJB  Var_09    C14  C13  C12  O3   -179.44  30.0  1
 JJB  Var_10    H16  C14  C13  C12   -58.81  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
 JJB  plan-1  C4   0.020
 JJB  plan-1  C50  0.020
 JJB  plan-1  C51  0.020
 JJB  plan-1  C52  0.020
 JJB  plan-1  C53  0.020
 JJB  plan-1  C54  0.020
 JJB  plan-1  C55  0.020
 JJB  plan-1  H3   0.020
 JJB  plan-1  H4   0.020
 JJB  plan-1  H5   0.020
 JJB  plan-1  H6   0.020
 JJB  plan-1  H7   0.020
 JJB  plan-2  C5   0.020
 JJB  plan-2  C6   0.020
 JJB  plan-2  C7   0.020
 JJB  plan-2  C8   0.020
 JJB  plan-2  C9   0.020
 JJB  plan-2  C10  0.020
 JJB  plan-2  C11  0.020
 JJB  plan-2  O3   0.020
 JJB  plan-2  C15  0.020
 JJB  plan-2  H9   0.020
 JJB  plan-2  H10  0.020
 JJB  plan-2  H11  0.020
 JJB  plan-3  C16  0.020
 JJB  plan-3  C17  0.020
 JJB  plan-3  C18  0.020
 JJB  plan-3  C19  0.020
 JJB  plan-3  C20  0.020
 JJB  plan-3  C21  0.020
 JJB  plan-3  C22  0.020
 JJB  plan-3  C23  0.020
 JJB  plan-3  H22  0.020
 JJB  plan-3  H23  0.020
 JJB  plan-3  H24  0.020
 JJB  plan-3  H25  0.020
 JJB  plan-4  C20  0.020
 JJB  plan-4  C23  0.020
 JJB  plan-4  N24  0.020
 JJB  plan-4  C25  0.020
 JJB  plan-4  C26  0.020
 JJB  plan-4  C27  0.020
 JJB  plan-4  N28  0.020
 JJB  plan-4  H26  0.020
 JJB  plan-4  H27  0.020
 JJB  plan-4  H28  0.020
 JJB  plan-5  S3   0.020
 JJB  plan-5  N4   0.020
 JJB  plan-5  C5   0.020
 JJB  plan-5  O91  0.020
 JJB  plan-5  C6   0.020
 JJB  plan-5  H8   0.020
 JJB  plan-6  C15  0.020
 JJB  plan-6  N99  0.020
 JJB  plan-6  C16  0.020
 JJB  plan-6  O99  0.020
 JJB  plan-6  C17  0.020
 JJB  plan-6  H21  0.020

