# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:16:30 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: 6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)c2ccc3cc(O)ccc3c2Oc4ccc(OCCN5CCCCC5)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
 L4G  L4G  6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol  ligand  68  37  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L4G
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
 L4G  C5    C  CR6   0   0.059   2.6745  -0.8326   0.2972
 L4G  C6    C  CR16  0  -0.303   3.1254  -3.0628   1.3441
 L4G  C7    C  CR66  0   0.126   1.9582  -5.0602   0.6517
 L4G  C8    C  CR16  0  -0.284   0.2354  -4.9427  -1.0680
 L4G  C10   C  CR16  0  -0.270   2.5958  -0.0242   1.4295
 L4G  C13   C  CR16  0  -0.420   1.7206  -6.4456   0.7594
 L4G  C15   C  CR16  0  -0.290  -0.4065  -0.1642  -1.6641
 L4G  C17   C  CR16  0  -0.218   2.8287   1.3383   1.3464
 L4G  C20   C  CR16  0  -0.342  -1.2903   0.8197  -1.2659
 L4G  C21   C  CR16  0  -0.379  -1.6267  -0.3145   0.8223
 L4G  C22   C  CR6   0  -0.213   3.1462   1.8923   0.1150
 L4G  C24   C  CR6   0   0.378  -1.9077   0.7598  -0.0149
 L4G  C1    C  CR6   0   0.259   1.4651  -2.9022  -0.3764
 L4G  C2    C  CR6   0   0.013   2.4107  -2.2809   0.4061
 L4G  C3    C  CR66  0   0.018   1.2112  -4.2910  -0.2788
 L4G  C9    C  CR6   0   0.342  -0.1320  -1.2339  -0.8214
 L4G  C11   C  CR16  0  -0.268   3.0091  -0.2540  -0.9269
 L4G  C12   C  CR16  0  -0.331   2.9148  -4.4062   1.4637
 L4G  C14   C  CR16  0  -0.375   0.0193  -6.2857  -0.9450
 L4G  C16   C  CR16  0  -0.293  -0.7443  -1.3103   0.4161
 L4G  C18   C  CR16  0  -0.211   3.2410   1.1060  -1.0251
 L4G  C19   C  CR6   0   0.372   0.7704  -7.0528  -0.0237
 L4G  O23   O  OH1   0  -0.628   0.5741  -8.3767   0.1089
 L4G  S25   S  S     0   1.213   3.4290   3.6372  -0.0098
 L4G  C27   C  CH3   0  -0.789   5.1891   3.8048   0.1836
 L4G  O28   O  OS    0  -0.670   2.7795   4.2918   1.1247
 L4G  O29   O  OS    0  -0.670   3.0717   4.0640  -1.3615
 L4G  C30   C  CH2   0  -0.213  -3.4322   1.7370   1.5265
 L4G  C31   C  CH2   0  -0.293  -4.3484   2.9394   1.6029
 L4G  N32   N  NT    0  -0.410  -5.3391   3.0026   0.5490
 L4G  C33   C  CH2   0  -0.276  -5.9714   4.3111   0.5157
 L4G  C34   C  CH2   0  -0.284  -6.3285   1.9438   0.6480
 L4G  C35   C  CH2   0  -0.439  -6.9356   4.4377  -0.6539
 L4G  C36   C  CH2   0  -0.434  -7.3018   1.9792  -0.5204
 L4G  C37   C  CH2   0  -0.439  -7.9852   3.3360  -0.6153
 L4G  H6    H  HCR6  0   0.261   3.8689  -2.5776   1.9644
 L4G  H8    H  HCR6  0   0.265  -0.3467  -4.3788  -1.7837
 L4G  H10   H  HCR6  0   0.267   2.3235  -0.4570   2.3834
 L4G  H13   H  HCR6  0   0.264   2.2916  -7.0309   1.4702
 L4G  H15   H  HCR6  0   0.265   0.0743  -0.0985  -2.6316
 L4G  H17   H  HCR6  0   0.283   2.7480   1.9543   2.2317
 L4G  H20   H  HCR6  0   0.262  -1.5002   1.6519  -1.9261
 L4G  H21   H  HCR6  0   0.280  -2.0812  -0.4060   1.7989
 L4G  H11   H  HCR6  0   0.267   3.0918  -0.8688  -1.8128
 L4G  H12   H  HCR6  0   0.257   3.4828  -4.9851   2.1809
 L4G  H14   H  HCR6  0   0.280  -0.7337  -6.7675  -1.5586
 L4G  H16   H  HCR6  0   0.276  -0.5499  -2.1365   1.0881
 L4G  H18   H  HCR6  0   0.283   3.4919   1.5391  -1.9840
 L4G  H23   H  HOH1  0   0.478  -0.1210  -8.6782  -0.4864
 L4G  H271  H  HCH3  0   0.296   5.4815   3.4235   1.1591
 L4G  H272  H  HCH3  0   0.295   5.6947   3.2536  -0.6057
 L4G  H273  H  HCH3  0   0.310   5.4256   4.8661   0.1097
 L4G  H301  H  HCH2  0   0.225  -3.9918   0.8013   1.6306
 L4G  H302  H  HCH2  0   0.236  -2.7280   1.7849   2.3653
 L4G  H311  H  HCH2  0   0.202  -4.8057   2.9314   2.6081
 L4G  H312  H  HCH2  0   0.240  -3.7361   3.8440   1.5530
 L4G  H331  H  HCH2  0   0.180  -6.5132   4.5208   1.4566
 L4G  H332  H  HCH2  0   0.233  -5.1908   5.0715   0.4318
 L4G  H341  H  HCH2  0   0.236  -5.8249   0.9755   0.6608
 L4G  H342  H  HCH2  0   0.182  -6.8955   2.0151   1.5953
 L4G  H351  H  HCH2  0   0.229  -7.4040   5.4242  -0.6286
 L4G  H352  H  HCH2  0   0.214  -6.3718   4.3767  -1.5899
 L4G  H361  H  HCH2  0   0.229  -8.0360   1.1799  -0.3984
 L4G  H362  H  HCH2  0   0.214  -6.7576   1.7741  -1.4474
 L4G  H371  H  HCH2  0   0.209  -8.6317   3.4765   0.2577
 L4G  H372  H  HCH2  0   0.230  -8.6313   3.3847  -1.4946
 L4G  O4    O  O2    0  -0.518   0.7334  -2.1946  -1.2866
 L4G  O26   O  O2    0  -0.469  -2.7479   1.7705   0.2887

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
 L4G  C5   C10   aromatic  1.393  0.020  1.393
 L4G  C5   C2    single    1.476  0.020  1.476
 L4G  C5   C11   aromatic  1.395  0.020  1.395
 L4G  C6   C2    aromatic  1.415  0.020  1.415
 L4G  C6   C12   aromatic  1.365  0.020  1.365
 L4G  C6   H6    single    0.930  0.020  1.080
 L4G  C7   C13   aromatic  1.410  0.020  1.410
 L4G  C7   C3    aromatic  1.420  0.020  1.420
 L4G  C7   C12   aromatic  1.415  0.020  1.415
 L4G  C8   C3    aromatic  1.414  0.020  1.414
 L4G  C8   C14   aromatic  1.366  0.020  1.366
 L4G  C8   H8    single    0.930  0.020  1.080
 L4G  C10  C17   aromatic  1.385  0.020  1.385
 L4G  C10  H10   single    0.930  0.020  1.080
 L4G  C13  C19   aromatic  1.373  0.020  1.373
 L4G  C13  H13   single    0.930  0.020  1.080
 L4G  C15  C20   aromatic  1.381  0.020  1.381
 L4G  C15  C9    aromatic  1.389  0.020  1.389
 L4G  C15  H15   single    0.930  0.020  1.080
 L4G  C17  C22   aromatic  1.387  0.020  1.387
 L4G  C17  H17   single    0.930  0.020  1.080
 L4G  C20  C24   aromatic  1.396  0.020  1.396
 L4G  C20  H20   single    0.930  0.020  1.080
 L4G  C21  C24   aromatic  1.391  0.020  1.391
 L4G  C21  C16   aromatic  1.391  0.020  1.391
 L4G  C21  H21   single    0.930  0.020  1.080
 L4G  C22  C18   aromatic  1.388  0.020  1.388
 L4G  C22  S25   single    1.772  0.020  1.772
 L4G  C24  O26   single    1.349  0.020  1.349
 L4G  C1   C2    aromatic  1.376  0.020  1.376
 L4G  C1   C3    aromatic  1.415  0.020  1.415
 L4G  C1   O4    single    1.365  0.020  1.365
 L4G  O4   C9    single    1.374  0.020  1.374
 L4G  C9   C16   aromatic  1.383  0.020  1.383
 L4G  C11  C18   aromatic  1.383  0.020  1.383
 L4G  C11  H11   single    0.930  0.020  1.080
 L4G  C12  H12   single    0.930  0.020  1.080
 L4G  C14  C19   aromatic  1.415  0.020  1.415
 L4G  C14  H14   single    0.930  0.020  1.080
 L4G  C16  H16   single    0.930  0.020  1.080
 L4G  C18  H18   single    0.930  0.020  1.080
 L4G  C19  O23   single    1.345  0.020  1.345
 L4G  O23  H23   single    0.850  0.020  0.980
 L4G  S25  C27   single    1.779  0.020  1.779
 L4G  S25  O28   double    1.462  0.020  1.462
 L4G  S25  O29   double    1.462  0.020  1.462
 L4G  O26  C30   single    1.415  0.020  1.415
 L4G  C27  H271  single    0.970  0.020  1.090
 L4G  C27  H272  single    0.970  0.020  1.090
 L4G  C27  H273  single    0.970  0.020  1.090
 L4G  C30  C31   single    1.514  0.020  1.514
 L4G  C30  H301  single    0.970  0.020  1.090
 L4G  C30  H302  single    0.970  0.020  1.090
 L4G  C31  N32   single    1.448  0.020  1.448
 L4G  C31  H311  single    0.970  0.020  1.090
 L4G  C31  H312  single    0.970  0.020  1.090
 L4G  N32  C33   single    1.454  0.020  1.454
 L4G  N32  C34   single    1.452  0.020  1.452
 L4G  C33  C35   single    1.521  0.020  1.521
 L4G  C33  H331  single    0.970  0.020  1.090
 L4G  C33  H332  single    0.970  0.020  1.090
 L4G  C34  C36   single    1.521  0.020  1.521
 L4G  C34  H341  single    0.970  0.020  1.090
 L4G  C34  H342  single    0.970  0.020  1.090
 L4G  C35  C37   single    1.522  0.020  1.522
 L4G  C35  H351  single    0.970  0.020  1.090
 L4G  C35  H352  single    0.970  0.020  1.090
 L4G  C36  C37   single    1.522  0.020  1.522
 L4G  C36  H361  single    0.970  0.020  1.090
 L4G  C36  H362  single    0.970  0.020  1.090
 L4G  C37  H371  single    0.970  0.020  1.090
 L4G  C37  H372  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
 L4G  C11   C5   C2    120.98  3.000
 L4G  C11   C5   C10   119.08  3.000
 L4G  C2    C5   C10   119.94  3.000
 L4G  H6    C6   C12   119.78  3.000
 L4G  H6    C6   C2    118.61  3.000
 L4G  C12   C6   C2    121.60  3.000
 L4G  C12   C7   C3    118.77  3.000
 L4G  C12   C7   C13   121.63  3.000
 L4G  C3    C7   C13   119.59  3.000
 L4G  H8    C8   C14   119.16  3.000
 L4G  H8    C8   C3    120.04  3.000
 L4G  C14   C8   C3    120.80  3.000
 L4G  H10   C10  C17   119.25  3.000
 L4G  H10   C10  C5    119.89  3.000
 L4G  C17   C10  C5    120.84  3.000
 L4G  H13   C13  C19   120.00  3.000
 L4G  H13   C13  C7    119.48  3.000
 L4G  C19   C13  C7    120.51  3.000
 L4G  H15   C15  C9    120.08  3.000
 L4G  H15   C15  C20   119.92  3.000
 L4G  C9    C15  C20   120.00  3.000
 L4G  H17   C17  C22   121.08  3.000
 L4G  H17   C17  C10   119.91  3.000
 L4G  C22   C17  C10   119.00  3.000
 L4G  H20   C20  C24   119.57  3.000
 L4G  H20   C20  C15   119.72  3.000
 L4G  C24   C20  C15   120.71  3.000
 L4G  H21   C21  C16   118.03  3.000
 L4G  H21   C21  C24   121.62  3.000
 L4G  C16   C21  C24   120.35  3.000
 L4G  S25   C22  C18   119.27  3.000
 L4G  S25   C22  C17   119.50  3.000
 L4G  C18   C22  C17   121.23  3.000
 L4G  O26   C24  C21   124.69  3.000
 L4G  O26   C24  C20   116.42  3.000
 L4G  C21   C24  C20   118.89  3.000
 L4G  O4    C1   C3    117.29  3.000
 L4G  O4    C1   C2    120.89  3.000
 L4G  C3    C1   C2    121.82  3.000
 L4G  C1    C2   C6    118.34  3.000
 L4G  C1    C2   C5    121.60  3.000
 L4G  C6    C2   C5    120.05  3.000
 L4G  C1    C3   C8    122.52  3.000
 L4G  C1    C3   C7    118.85  3.000
 L4G  C8    C3   C7    118.63  3.000
 L4G  C16   C9   O4    122.91  3.000
 L4G  C16   C9   C15   119.86  3.000
 L4G  O4    C9   C15   117.22  3.000
 L4G  H11   C11  C18   119.21  3.000
 L4G  H11   C11  C5    120.09  3.000
 L4G  C18   C11  C5    120.70  3.000
 L4G  H12   C12  C7    119.19  3.000
 L4G  H12   C12  C6    120.22  3.000
 L4G  C7    C12  C6    120.59  3.000
 L4G  H14   C14  C19   119.75  3.000
 L4G  H14   C14  C8    119.72  3.000
 L4G  C19   C14  C8    120.52  3.000
 L4G  H16   C16  C9    121.21  3.000
 L4G  H16   C16  C21   118.61  3.000
 L4G  C9    C16  C21   120.18  3.000
 L4G  H18   C18  C11   119.70  3.000
 L4G  H18   C18  C22   121.14  3.000
 L4G  C11   C18  C22   119.16  3.000
 L4G  O23   C19  C14   121.36  3.000
 L4G  O23   C19  C13   118.70  3.000
 L4G  C14   C19  C13   119.94  3.000
 L4G  H23   O23  C19   110.63  3.000
 L4G  O29   S25  O28   118.57  3.000
 L4G  O29   S25  C27   108.36  3.000
 L4G  O28   S25  C27   108.24  3.000
 L4G  O29   S25  C22   108.28  3.000
 L4G  O28   S25  C22   108.38  3.000
 L4G  C27   S25  C22   104.07  3.000
 L4G  H273  C27  H272  110.09  3.000
 L4G  H273  C27  H271  110.12  3.000
 L4G  H272  C27  H271  110.39  3.000
 L4G  H273  C27  S25   107.41  3.000
 L4G  H272  C27  S25   109.48  3.000
 L4G  H271  C27  S25   109.31  3.000
 L4G  H302  C30  H301  107.03  3.000
 L4G  H302  C30  C31   108.39  3.000
 L4G  H301  C30  C31   111.38  3.000
 L4G  H302  C30  O26   110.96  3.000
 L4G  H301  C30  O26   110.52  3.000
 L4G  C31   C30  O26   108.55  3.000
 L4G  H312  C31  H311  106.22  3.000
 L4G  H312  C31  N32   108.29  3.000
 L4G  H311  C31  N32   112.31  3.000
 L4G  H312  C31  C30   108.42  3.000
 L4G  H311  C31  C30   106.91  3.000
 L4G  N32   C31  C30   114.34  3.000
 L4G  C34   N32  C33   111.19  3.000
 L4G  C34   N32  C31   112.63  3.000
 L4G  C33   N32  C31   110.71  3.000
 L4G  H332  C33  H331  106.46  3.000
 L4G  H332  C33  C35   109.62  3.000
 L4G  H331  C33  C35   109.15  3.000
 L4G  H332  C33  N32   108.50  3.000
 L4G  H331  C33  N32   111.37  3.000
 L4G  C35   C33  N32   111.61  3.000
 L4G  H342  C34  H341  106.47  3.000
 L4G  H342  C34  C36   109.17  3.000
 L4G  H341  C34  C36   108.96  3.000
 L4G  H342  C34  N32   111.13  3.000
 L4G  H341  C34  N32   109.46  3.000
 L4G  C36   C34  N32   111.50  3.000
 L4G  H352  C35  H351  106.92  3.000
 L4G  H352  C35  C37   109.67  3.000
 L4G  H351  C35  C37   110.94  3.000
 L4G  H352  C35  C33   109.06  3.000
 L4G  H351  C35  C33   109.22  3.000
 L4G  C37   C35  C33   110.94  3.000
 L4G  H362  C36  H361  106.96  3.000
 L4G  H362  C36  C37   109.73  3.000
 L4G  H361  C36  C37   110.94  3.000
 L4G  H362  C36  C34   109.16  3.000
 L4G  H361  C36  C34   109.11  3.000
 L4G  C37   C36  C34   110.85  3.000
 L4G  H372  C37  H371  106.66  3.000
 L4G  H372  C37  C36   110.82  3.000
 L4G  H371  C37  C36   109.25  3.000
 L4G  H372  C37  C35   110.81  3.000
 L4G  H371  C37  C35   109.53  3.000
 L4G  C36   C37  C35   109.70  3.000
 L4G  C9    O4   C1    118.30  3.000
 L4G  C30   O26  C24   118.71  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
 L4G  CONST_01  C22   C17  C10  C5      0.00   0.0  0
 L4G  CONST_02  C12   C6   C2   C5    180.00   0.0  0
 L4G  CONST_03  C3    C1   C2   C5    180.00   0.0  0
 L4G  CONST_04  C22   C18  C11  C5      0.00   0.0  0
 L4G  CONST_07  C3    C1   C2   C6      0.00   0.0  0
 L4G  CONST_08  C13   C7   C12  C6    180.00   0.0  0
 L4G  CONST_09  C3    C7   C12  C6      0.00   0.0  0
 L4G  CONST_10  C14   C19  C13  C7      0.00   0.0  0
 L4G  CONST_11  C14   C8   C3   C7      0.00   0.0  0
 L4G  CONST_12  C2    C1   C3   C7      0.00   0.0  0
 L4G  CONST_13  C2    C6   C12  C7      0.00   0.0  0
 L4G  CONST_14  C13   C7   C3   C8      0.00   0.0  0
 L4G  CONST_15  C12   C7   C3   C8    180.00   0.0  0
 L4G  CONST_16  C2    C1   C3   C8    180.00   0.0  0
 L4G  CONST_17  C13   C19  C14  C8      0.00   0.0  0
 L4G  CONST_19  C18   C11  C5   C10     0.00   0.0  0
 L4G  CONST_20  C18   C22  C17  C10     0.00   0.0  0
 L4G  CONST_21  C1    C3   C7   C13   180.00   0.0  0
 L4G  CONST_22  C21   C24  C20  C15     0.00   0.0  0
 L4G  CONST_23  C21   C16  C9   C15     0.00   0.0  0
 L4G  CONST_24  C2    C5   C10  C17   180.00   0.0  0
 L4G  CONST_25  C11   C5   C10  C17     0.00   0.0  0
 L4G  CONST_26  C11   C18  C22  C17     0.00   0.0  0
 L4G  CONST_27  C16   C9   C15  C20     0.00   0.0  0
 L4G  CONST_28  C16   C21  C24  C20     0.00   0.0  0
 L4G  CONST_29  C9    C15  C20  C24     0.00   0.0  0
 L4G  CONST_30  C9    C16  C21  C24     0.00   0.0  0
 L4G  CONST_32  C12   C6   C2   C1      0.00   0.0  0
 L4G  CONST_33  C12   C7   C3   C1      0.00   0.0  0
 L4G  CONST_34  C14   C8   C3   C1    180.00   0.0  0
 L4G  CONST_35  C18   C11  C5   C2    180.00   0.0  0
 L4G  CONST_36  C19   C13  C7   C3      0.00   0.0  0
 L4G  CONST_37  C19   C14  C8   C3      0.00   0.0  0
 L4G  CONST_38  C19   C13  C7   C12   180.00   0.0  0
 L4G  CONST_39  O4    C1   C2   C5      0.00   0.0  0
 L4G  CONST_40  O4    C1   C2   C6    180.00   0.0  0
 L4G  CONST_41  O23   C19  C13  C7    180.00   0.0  0
 L4G  CONST_42  O4    C1   C3   C7    180.00   0.0  0
 L4G  CONST_43  O4    C1   C3   C8      0.00   0.0  0
 L4G  CONST_44  O23   C19  C14  C8    180.00   0.0  0
 L4G  CONST_45  S25   C22  C17  C10   180.00   0.0  0
 L4G  CONST_46  O26   C24  C20  C15   180.00   0.0  0
 L4G  CONST_47  O4    C9   C15  C20   180.00   0.0  0
 L4G  CONST_48  O4    C9   C16  C21   180.00   0.0  0
 L4G  CONST_49  S25   C22  C18  C11   180.00   0.0  0
 L4G  CONST_50  O26   C24  C21  C16   180.00   0.0  0
 L4G  CONST_51  H17   C17  C10  C5    180.00   0.0  0
 L4G  CONST_52  H6    C6   C2   C5      0.00   0.0  0
 L4G  CONST_53  H18   C18  C11  C5    180.00   0.0  0
 L4G  CONST_54  H8    C8   C3   C7    180.00   0.0  0
 L4G  CONST_55  H11   C11  C5   C10   180.00   0.0  0
 L4G  CONST_56  H12   C12  C7   C13     0.00   0.0  0
 L4G  CONST_57  H14   C14  C19  C13   180.00   0.0  0
 L4G  CONST_58  H16   C16  C9   C15   180.00   0.0  0
 L4G  CONST_59  H21   C21  C24  C20   180.00   0.0  0
 L4G  CONST_60  H20   C20  C24  C21   180.00   0.0  0
 L4G  CONST_61  H10   C10  C17  C22   180.00   0.0  0
 L4G  CONST_62  H15   C15  C20  C24   180.00   0.0  0
 L4G  CONST_63  H13   C13  C7   C3    180.00   0.0  0
 L4G  Var_01    C37   C35  C33  N32    56.15  30.0  1
 L4G  Var_02    C37   C36  C34  N32   -56.60  30.0  1
 L4G  Var_03    C36   C34  N32  C33    58.80  30.0  1
 L4G  Var_04    C36   C37  C35  C33   -53.16  30.0  1
 L4G  Var_05    C35   C33  N32  C34   -58.59  30.0  1
 L4G  Var_06    C35   C37  C36  C34    53.38  30.0  1
 L4G  Var_07    C16   C9   O4   C1    -29.18  30.0  2
 L4G  Var_08    C27   S25  C22  C17    93.26  30.0  2
 L4G  Var_09    C33   N32  C31  C30  -167.32  30.0  3
 L4G  Var_10    C31   C30  O26  C24  -177.62  30.0  3
 L4G  Var_11    N32   C31  C30  O26    59.53  30.0  3
 L4G  Var_12    H271  C27  S25  C22   -60.85  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
 L4G  plan-1  C5   0.020
 L4G  plan-1  C10  0.020
 L4G  plan-1  C17  0.020
 L4G  plan-1  C22  0.020
 L4G  plan-1  C2   0.020
 L4G  plan-1  C11  0.020
 L4G  plan-1  C18  0.020
 L4G  plan-1  S25  0.020
 L4G  plan-1  H10  0.020
 L4G  plan-1  H17  0.020
 L4G  plan-1  H11  0.020
 L4G  plan-1  H18  0.020
 L4G  plan-2  C15  0.020
 L4G  plan-2  C20  0.020
 L4G  plan-2  C21  0.020
 L4G  plan-2  C24  0.020
 L4G  plan-2  C9   0.020
 L4G  plan-2  C16  0.020
 L4G  plan-2  H15  0.020
 L4G  plan-2  H20  0.020
 L4G  plan-2  H21  0.020
 L4G  plan-2  H16  0.020
 L4G  plan-2  O4   0.020
 L4G  plan-2  O26  0.020
 L4G  plan-3  C5   0.020
 L4G  plan-3  C6   0.020
 L4G  plan-3  C7   0.020
 L4G  plan-3  C8   0.020
 L4G  plan-3  C13  0.020
 L4G  plan-3  C1   0.020
 L4G  plan-3  C2   0.020
 L4G  plan-3  C3   0.020
 L4G  plan-3  C12  0.020
 L4G  plan-3  C14  0.020
 L4G  plan-3  C19  0.020
 L4G  plan-3  O23  0.020
 L4G  plan-3  H6   0.020
 L4G  plan-3  H8   0.020
 L4G  plan-3  H13  0.020
 L4G  plan-3  H12  0.020
 L4G  plan-3  H14  0.020
 L4G  plan-3  O4   0.020

