# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 21:11:46 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
#
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
 TIF  TIF  N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide  peptide  71  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TIF
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
 TIF  C7    C  CH2   0  -0.704  -4.8165  -0.7724  -0.2827
 TIF  S8    S  S     0   1.366  -3.0777  -0.6364  -0.7203
 TIF  C4    C  CR6   0   0.116  -5.1146  -2.1572   0.1957
 TIF  C5    C  CR16  0  -0.279  -5.4639  -3.1555  -0.7095
 TIF  C6    C  CR16  0  -0.243  -5.7189  -4.4455  -0.2663
 TIF  C1    C  CR16  0  -0.260  -5.6199  -4.7498   1.0853
 TIF  C2    C  CR16  0  -0.242  -5.2678  -3.7587   1.9925
 TIF  C3    C  CR16  0  -0.280  -5.0114  -2.4696   1.5484
 TIF  O22   O  OS    0  -0.647  -2.2998  -0.8788   0.4869
 TIF  O23   O  OS    0  -0.664  -2.8403  -1.4465  -1.9062
 TIF  N9    N  NC1   0  -0.726  -2.9480   0.9527  -1.1585
 TIF  C10   C  CH1   0  -0.238  -2.3387   1.8898  -0.2366
 TIF  C18   C  CH2   0  -0.424  -2.6385   3.3188  -0.7007
 TIF  C19   C  CH1   0  -0.227  -4.1257   3.6511  -0.8307
 TIF  C20   C  CH3   0  -0.670  -4.8750   3.4458   0.4808
 TIF  C21   C  CH3   0  -0.653  -4.2838   5.0872  -1.3198
 TIF  C11   C  C     0   0.593  -0.8264   1.6746  -0.1500
 TIF  O17   O  O     0  -0.493  -0.2227   1.1190  -1.0568
 TIF  N12   N  NT    0  -0.462  -0.1970   2.1796   0.9208
 TIF  C13   C  CH1   0  -0.222   1.2401   2.0448   1.0360
 TIF  C24   C  C     0   0.582   1.6239   0.5881   1.2795
 TIF  O33   O  O     0  -0.483   0.8995  -0.1816   1.8886
 TIF  C14   C  CH2   0  -0.467   1.5737   2.9089   2.2581
 TIF  C15   C  CH2   0  -0.476   0.3289   2.7885   3.1298
 TIF  C16   C  CH2   0  -0.279  -0.8117   2.7486   2.1181
 TIF  N25   N  NH1   0  -0.641   2.8409   0.2483   0.8323
 TIF  C26   C  CH2   0  -0.313   3.4070  -1.0700   1.0543
 TIF  C27   C  CR6   0   0.046   4.7848  -1.1434   0.4598
 TIF  C32   C  CR16  0  -0.266   4.9531  -1.2434  -0.9178
 TIF  C31   C  CR16  0  -0.277   6.2215  -1.2727  -1.4763
 TIF  C30   C  CR6   0   0.038   7.3540  -1.2125  -0.6656
 TIF  C34   C  C     0   0.330   8.7288  -1.2446  -1.2370
 TIF  N35   N  N     0  -0.650   9.6782  -1.7133  -0.5224
 TIF  N36   N  NH2   0  -0.820   8.8326  -0.7997  -2.5246
 TIF  C29   C  CR16  0  -0.259   7.1858  -1.1306   0.7141
 TIF  C28   C  CR16  0  -0.284   5.9163  -1.0871   1.2675
 TIF  H7    H  HCH2  0   0.322  -5.3802  -0.5008  -1.1756
 TIF  H7A   H  HCH2  0   0.317  -5.0039  -0.0216   0.4866
 TIF  H5    H  HCR6  0   0.258  -5.5481  -2.9221  -1.7636
 TIF  H6    H  HCR6  0   0.260  -5.9952  -5.2140  -0.9765
 TIF  H1    H  HCR6  0   0.260  -5.8227  -5.7552   1.4308
 TIF  H2    H  HCR6  0   0.260  -5.1937  -3.9886   3.0474
 TIF  H3    H  HCR6  0   0.257  -4.7431  -1.6982   2.2595
 TIF  HN9   H  HNC1  0   0.411  -2.6487   1.0500  -2.1228
 TIF  H10   H  HCH1  0   0.274  -2.7883   1.7360   0.7460
 TIF  H18   H  HCH2  0   0.246  -2.1806   4.0175   0.0059
 TIF  H18A  H  HCH2  0   0.248  -2.1423   3.4908  -1.6614
 TIF  H19   H  HCH1  0   0.229  -4.5615   2.9860  -1.5824
 TIF  H20   H  HCH3  0   0.236  -5.9168   3.7544   0.3834
 TIF  H20A  H  HCH3  0   0.227  -4.8808   2.4020   0.7985
 TIF  H20B  H  HCH3  0   0.219  -4.4272   4.0342   1.2860
 TIF  H21   H  HCH3  0   0.227  -3.7682   5.2477  -2.2684
 TIF  H21A  H  HCH3  0   0.229  -5.3358   5.3357  -1.4676
 TIF  H21B  H  HCH3  0   0.215  -3.8750   5.7961  -0.5958
 TIF  H13   H  HCH1  0   0.285   1.7379   2.4192   0.1383
 TIF  H14   H  HCH2  0   0.264   2.4884   2.5918   2.7582
 TIF  H14A  H  HCH2  0   0.260   1.7183   3.9411   1.9339
 TIF  H15   H  HCH2  0   0.249   0.3524   1.8673   3.7117
 TIF  H15A  H  HCH2  0   0.259   0.2216   3.6191   3.8255
 TIF  H16   H  HCH2  0   0.246  -1.1892   3.7548   1.9196
 TIF  H16A  H  HCH2  0   0.258  -1.6448   2.1398   2.4702
 TIF  HN25  H  HNH1  0   0.405   3.3796   0.9177   0.3064
 TIF  H26   H  HCH2  0   0.256   3.4499  -1.2807   2.1251
 TIF  H26A  H  HCH2  0   0.256   2.7639  -1.8300   0.6026
 TIF  H32   H  HCR6  0   0.260   4.0866  -1.3055  -1.5653
 TIF  H31   H  HCR6  0   0.261   6.3184  -1.3645  -2.5504
 TIF  HN35  H  H     0   0.324  10.5685  -1.6499  -1.0092
 TIF  HN36  H  HNH2  0   0.395   8.1709  -0.1117  -2.8453
 TIF  HN3A  H  HNH2  0   0.391   9.7616  -0.6622  -2.8904
 TIF  H29   H  HCR6  0   0.257   8.0559  -1.0889   1.3549
 TIF  H28   H  HCR6  0   0.257   5.8048  -1.0096   2.3422

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
 TIF  C1   C2    aromatic  1.389  0.020  1.389
 TIF  C1   C6    aromatic  1.389  0.020  1.389
 TIF  C2   C3    aromatic  1.387  0.020  1.387
 TIF  C3   C4    aromatic  1.392  0.020  1.392
 TIF  C4   C5    aromatic  1.392  0.020  1.392
 TIF  C4   C7    single    1.495  0.020  1.495
 TIF  C5   C6    aromatic  1.388  0.020  1.388
 TIF  C7   S8    single    1.798  0.020  1.798
 TIF  S8   N9    single    1.653  0.020  1.653
 TIF  S8   O22   double    1.456  0.020  1.456
 TIF  S8   O23   double    1.456  0.020  1.456
 TIF  N9   C10   single    1.449  0.020  1.449
 TIF  C10  C11   single    1.530  0.020  1.530
 TIF  C10  C18   single    1.532  0.020  1.532
 TIF  C11  N12   single    1.341  0.020  1.341
 TIF  C11  O17   double    1.223  0.020  1.223
 TIF  N12  C13   single    1.448  0.020  1.448
 TIF  N12  C16   single    1.461  0.020  1.461
 TIF  C13  C14   single    1.533  0.020  1.533
 TIF  C13  C24   single    1.526  0.020  1.526
 TIF  C14  C15   single    1.524  0.020  1.524
 TIF  C15  C16   single    1.525  0.020  1.525
 TIF  C18  C19   single    1.529  0.020  1.529
 TIF  C19  C20   single    1.524  0.020  1.524
 TIF  C19  C21   single    1.525  0.020  1.525
 TIF  C24  N25   single    1.340  0.020  1.340
 TIF  C24  O33   double    1.220  0.020  1.220
 TIF  N25  C26   single    1.452  0.020  1.452
 TIF  C26  C27   single    1.502  0.020  1.502
 TIF  C27  C28   aromatic  1.391  0.020  1.391
 TIF  C27  C32   aromatic  1.392  0.020  1.392
 TIF  C28  C29   aromatic  1.386  0.020  1.386
 TIF  C29  C30   aromatic  1.392  0.020  1.392
 TIF  C30  C31   aromatic  1.394  0.020  1.394
 TIF  C30  C34   single    1.489  0.020  1.489
 TIF  C31  C32   aromatic  1.386  0.020  1.386
 TIF  C34  N35   double    1.277  0.020  1.277
 TIF  C34  N36   single    1.366  0.020  1.366
 TIF  C1   H1    single    0.930  0.020  1.080
 TIF  C2   H2    single    0.930  0.020  1.080
 TIF  C3   H3    single    0.930  0.020  1.080
 TIF  C5   H5    single    0.930  0.020  1.080
 TIF  C6   H6    single    0.930  0.020  1.080
 TIF  C7   H7    single    0.970  0.020  1.090
 TIF  C7   H7A   single    0.970  0.020  1.090
 TIF  N9   HN9   single    0.890  0.020  1.040
 TIF  C10  H10   single    0.970  0.020  1.090
 TIF  C13  H13   single    0.970  0.020  1.090
 TIF  C14  H14   single    0.970  0.020  1.090
 TIF  C14  H14A  single    0.970  0.020  1.090
 TIF  C15  H15   single    0.970  0.020  1.090
 TIF  C15  H15A  single    0.970  0.020  1.090
 TIF  C16  H16   single    0.970  0.020  1.090
 TIF  C16  H16A  single    0.970  0.020  1.090
 TIF  C18  H18   single    0.970  0.020  1.090
 TIF  C18  H18A  single    0.970  0.020  1.090
 TIF  C19  H19   single    0.970  0.020  1.090
 TIF  C20  H20   single    0.970  0.020  1.090
 TIF  C20  H20A  single    0.970  0.020  1.090
 TIF  C20  H20B  single    0.970  0.020  1.090
 TIF  C21  H21   single    0.970  0.020  1.090
 TIF  C21  H21A  single    0.970  0.020  1.090
 TIF  C21  H21B  single    0.970  0.020  1.090
 TIF  N25  HN25  single    0.860  0.020  1.020
 TIF  C26  H26   single    0.970  0.020  1.090
 TIF  C26  H26A  single    0.970  0.020  1.090
 TIF  C28  H28   single    0.930  0.020  1.080
 TIF  C29  H29   single    0.930  0.020  1.080
 TIF  C31  H31   single    0.930  0.020  1.080
 TIF  C32  H32   single    0.930  0.020  1.080
 TIF  N35  HN35  single    0.890  0.020  1.040
 TIF  N36  HN36  single    0.890  0.020  1.040
 TIF  N36  HN3A  single    0.890  0.020  1.040

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
 TIF  H7A   C7   H7    108.49  3.000
 TIF  H7A   C7   C4    112.18  3.000
 TIF  H7    C7   C4    112.94  3.000
 TIF  H7A   C7   S8    106.59  3.000
 TIF  H7    C7   S8    106.37  3.000
 TIF  C4    C7   S8    109.92  3.000
 TIF  N9    S8   O23   107.83  3.000
 TIF  O23   S8   O22   119.70  3.000
 TIF  N9    S8   O22   109.74  3.000
 TIF  O23   S8   C7    108.29  3.000
 TIF  O22   S8   C7    107.59  3.000
 TIF  N9    S8   C7    102.30  3.000
 TIF  C3    C4   C5    119.31  3.000
 TIF  C5    C4   C7    120.41  3.000
 TIF  C3    C4   C7    120.26  3.000
 TIF  H5    C5   C6    119.81  3.000
 TIF  H5    C5   C4    119.86  3.000
 TIF  C6    C5   C4    120.33  3.000
 TIF  H6    C6   C1    120.08  3.000
 TIF  H6    C6   C5    119.83  3.000
 TIF  C1    C6   C5    120.09  3.000
 TIF  H1    C1   C2    120.12  3.000
 TIF  H1    C1   C6    120.05  3.000
 TIF  C2    C1   C6    119.82  3.000
 TIF  H2    C2   C3    119.79  3.000
 TIF  H2    C2   C1    120.16  3.000
 TIF  C3    C2   C1    120.05  3.000
 TIF  H3    C3   C2    119.83  3.000
 TIF  H3    C3   C4    119.77  3.000
 TIF  C2    C3   C4    120.39  3.000
 TIF  HN9   N9   C10   114.76  3.000
 TIF  HN9   N9   S8    111.55  3.000
 TIF  C10   N9   S8    119.07  3.000
 TIF  H10   C10  C11   109.66  3.000
 TIF  H10   C10  C18   108.87  3.000
 TIF  C11   C10  C18   109.98  3.000
 TIF  H10   C10  N9    107.97  3.000
 TIF  C18   C10  N9    109.16  3.000
 TIF  C11   C10  N9    111.15  3.000
 TIF  H18A  C18  H18   106.07  3.000
 TIF  H18A  C18  C19   109.40  3.000
 TIF  H18   C18  C19   108.85  3.000
 TIF  H18A  C18  C10   108.88  3.000
 TIF  H18   C18  C10   108.55  3.000
 TIF  C19   C18  C10   114.75  3.000
 TIF  H19   C19  C21   108.10  3.000
 TIF  H19   C19  C20   108.27  3.000
 TIF  C21   C19  C20   110.59  3.000
 TIF  H19   C19  C18   108.28  3.000
 TIF  C21   C19  C18   109.43  3.000
 TIF  C20   C19  C18   112.06  3.000
 TIF  H20B  C20  H20A  107.62  3.000
 TIF  H20B  C20  H20   107.74  3.000
 TIF  H20A  C20  H20   106.95  3.000
 TIF  H20B  C20  C19   111.09  3.000
 TIF  H20A  C20  C19   112.45  3.000
 TIF  H20   C20  C19   110.77  3.000
 TIF  H21B  C21  H21A  107.62  3.000
 TIF  H21B  C21  H21   107.68  3.000
 TIF  H21A  C21  H21   107.71  3.000
 TIF  H21B  C21  C19   111.07  3.000
 TIF  H21A  C21  C19   110.97  3.000
 TIF  H21   C21  C19   111.60  3.000
 TIF  N12   C11  O17   122.11  3.000
 TIF  O17   C11  C10   120.65  3.000
 TIF  N12   C11  C10   117.15  3.000
 TIF  C16   N12  C13   112.87  3.000
 TIF  C16   N12  C11   127.13  3.000
 TIF  C13   N12  C11   119.63  3.000
 TIF  H13   C13  C14   111.26  3.000
 TIF  H13   C13  C24   110.10  3.000
 TIF  C14   C13  C24   110.86  3.000
 TIF  H13   C13  N12   110.79  3.000
 TIF  C24   C13  N12   110.56  3.000
 TIF  C14   C13  N12   103.11  3.000
 TIF  N25   C24  O33   123.08  3.000
 TIF  O33   C24  C13   122.19  3.000
 TIF  N25   C24  C13   114.65  3.000
 TIF  H14A  C14  H14   107.48  3.000
 TIF  H14A  C14  C15   110.65  3.000
 TIF  H14   C14  C15   113.58  3.000
 TIF  H14A  C14  C13   108.96  3.000
 TIF  H14   C14  C13   112.61  3.000
 TIF  C15   C14  C13   103.50  3.000
 TIF  H15A  C15  H15   107.81  3.000
 TIF  H15A  C15  C16   111.72  3.000
 TIF  H15   C15  C16   110.38  3.000
 TIF  H15A  C15  C14   112.68  3.000
 TIF  H15   C15  C14   110.76  3.000
 TIF  C16   C15  C14   103.50  3.000
 TIF  H16A  C16  H16   107.99  3.000
 TIF  H16A  C16  C15   111.83  3.000
 TIF  H16   C16  C15   110.78  3.000
 TIF  H16A  C16  N12   111.62  3.000
 TIF  H16   C16  N12   110.79  3.000
 TIF  C15   C16  N12   103.83  3.000
 TIF  HN25  N25  C26   118.34  3.000
 TIF  HN25  N25  C24   119.43  3.000
 TIF  C26   N25  C24   122.22  3.000
 TIF  H26A  C26  H26   107.10  3.000
 TIF  H26A  C26  C27   110.00  3.000
 TIF  H26   C26  C27   110.03  3.000
 TIF  H26A  C26  N25   109.80  3.000
 TIF  H26   C26  N25   109.90  3.000
 TIF  C27   C26  N25   109.97  3.000
 TIF  C28   C27  C32   118.64  3.000
 TIF  C32   C27  C26   120.41  3.000
 TIF  C28   C27  C26   120.94  3.000
 TIF  H32   C32  C31   119.33  3.000
 TIF  H32   C32  C27   119.93  3.000
 TIF  C31   C32  C27   120.74  3.000
 TIF  H31   C31  C30   120.54  3.000
 TIF  H31   C31  C32   118.91  3.000
 TIF  C30   C31  C32   120.54  3.000
 TIF  C29   C30  C34   119.54  3.000
 TIF  C34   C30  C31   121.73  3.000
 TIF  C29   C30  C31   118.73  3.000
 TIF  N36   C34  N35   126.17  3.000
 TIF  N36   C34  C30   115.14  3.000
 TIF  N35   C34  C30   118.65  3.000
 TIF  HN35  N35  C34   111.11  3.000
 TIF  HN3A  N36  HN36  113.38  3.000
 TIF  HN3A  N36  C34   117.16  3.000
 TIF  HN36  N36  C34   118.21  3.000
 TIF  H29   C29  C28   119.95  3.000
 TIF  H29   C29  C30   119.49  3.000
 TIF  C28   C29  C30   120.56  3.000
 TIF  H28   C28  C29   119.53  3.000
 TIF  H28   C28  C27   119.67  3.000
 TIF  C29   C28  C27   120.80  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
 TIF  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 TIF  CONST_02  C1    C6   C5   C4      0.00   0.0  0
 TIF  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 TIF  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 TIF  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 TIF  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 TIF  CONST_07  C30   C29  C28  C27     0.00   0.0  0
 TIF  CONST_08  C30   C31  C32  C27     0.00   0.0  0
 TIF  CONST_09  C29   C28  C27  C32     0.00   0.0  0
 TIF  CONST_10  C29   C30  C31  C32     0.00   0.0  0
 TIF  CONST_11  C28   C29  C30  C31     0.00   0.0  0
 TIF  CONST_12  C28   C27  C32  C31     0.00   0.0  0
 TIF  CONST_13  C2    C3   C4   C7    180.00   0.0  0
 TIF  CONST_14  C6    C5   C4   C7    180.00   0.0  0
 TIF  CONST_15  C29   C28  C27  C26   180.00   0.0  0
 TIF  CONST_16  C31   C32  C27  C26   180.00   0.0  0
 TIF  CONST_17  C34   C30  C31  C32   180.00   0.0  0
 TIF  CONST_18  C28   C29  C30  C34   180.00   0.0  0
 TIF  CONST_19  H2    C2   C3   C4    180.00   0.0  0
 TIF  CONST_20  H6    C6   C5   C4    180.00   0.0  0
 TIF  CONST_21  H3    C3   C4   C5    180.00   0.0  0
 TIF  CONST_22  H1    C1   C6   C5    180.00   0.0  0
 TIF  CONST_23  H5    C5   C6   C1    180.00   0.0  0
 TIF  CONST_24  H29   C29  C28  C27   180.00   0.0  0
 TIF  CONST_25  H31   C31  C32  C27   180.00   0.0  0
 TIF  CONST_26  H28   C28  C27  C32   180.00   0.0  0
 TIF  CONST_27  H32   C32  C31  C30   180.00   0.0  0
 TIF  CONST_28  C13   N12  C11  C10   180.00   0.0  0
 TIF  CONST_29  C16   N12  C11  C10     0.00   0.0  0
 TIF  CONST_30  C13   N12  C11  O17     0.00   0.0  0
 TIF  CONST_31  C16   N12  C11  O17   180.00   0.0  0
 TIF  CONST_32  C26   N25  C24  C13   180.00   0.0  0
 TIF  CONST_33  HN25  N25  C24  C13     0.00   0.0  0
 TIF  CONST_34  HN35  N35  C34  C30   180.00   0.0  0
 TIF  CONST_36  HN3A  N36  C34  C30   180.00   0.0  0
 TIF  CONST_37  C26   N25  C24  O33     0.00   0.0  0
 TIF  Var_01    C14   C15  C16  N12    27.55  30.0  1
 TIF  Var_02    C15   C16  N12  C13    -8.23  30.0  1
 TIF  Var_03    C16   C15  C14  C13   -36.44  30.0  1
 TIF  Var_04    C3    C4   C7   S8     90.71  30.0  2
 TIF  Var_05    C28   C27  C26  N25   103.89  30.0  2
 TIF  Var_06    N35   C34  C30  C31  -152.34  30.0  2
 TIF  Var_07    N9    S8   C7   C4   -177.93  30.0  3
 TIF  Var_08    C27   C26  N25  C24  -179.05  30.0  3
 TIF  Var_09    C10   N9   S8   C7    103.35  30.0  3
 TIF  Var_10    C20   C19  C18  C10    57.90  30.0  3
 TIF  Var_11    H20   C20  C19  C18   176.05  30.0  3
 TIF  Var_12    H21   C21  C19  C18    57.12  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TIF  chir_01  C10  N9   C11  C18  negativ
 TIF  chir_02  C13  N12  C24  C14  positiv

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
 TIF  plan-1  C7    0.020
 TIF  plan-1  C4    0.020
 TIF  plan-1  C5    0.020
 TIF  plan-1  C6    0.020
 TIF  plan-1  C1    0.020
 TIF  plan-1  C2    0.020
 TIF  plan-1  C3    0.020
 TIF  plan-1  H5    0.020
 TIF  plan-1  H6    0.020
 TIF  plan-1  H1    0.020
 TIF  plan-1  H2    0.020
 TIF  plan-1  H3    0.020
 TIF  plan-2  C26   0.020
 TIF  plan-2  C27   0.020
 TIF  plan-2  C32   0.020
 TIF  plan-2  C31   0.020
 TIF  plan-2  C30   0.020
 TIF  plan-2  C34   0.020
 TIF  plan-2  C29   0.020
 TIF  plan-2  C28   0.020
 TIF  plan-2  H32   0.020
 TIF  plan-2  H31   0.020
 TIF  plan-2  H29   0.020
 TIF  plan-2  H28   0.020
 TIF  plan-3  C13   0.020
 TIF  plan-3  C24   0.020
 TIF  plan-3  O33   0.020
 TIF  plan-3  N25   0.020
 TIF  plan-3  C26   0.020
 TIF  plan-3  HN25  0.020
 TIF  plan-4  C10   0.020
 TIF  plan-4  C11   0.020
 TIF  plan-4  O17   0.020
 TIF  plan-4  N12   0.020
 TIF  plan-4  C13   0.020
 TIF  plan-4  C16   0.020
 TIF  plan-5  C30   0.020
 TIF  plan-5  C34   0.020
 TIF  plan-5  N35   0.020
 TIF  plan-5  N36   0.020
 TIF  plan-5  HN35  0.020
 TIF  plan-5  HN36  0.020
 TIF  plan-5  HN3A  0.020

