# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 06:40:40 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(c1cccc(c1C)c2ccc(SC)cc2)[S](=O)(=O)c3ccc(OCC(O)=O)c4ccccc34
#
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
 3EQ  3EQ  '[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid'  ligand  68  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_3EQ
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
 3EQ  C1    C  CH3    0  -0.661   7.8035  -1.3644  -1.3744
 3EQ  C2    C  CH2    0  -0.425   6.4396  -0.8368  -1.7966
 3EQ  C3    C  CH2    0  -0.418   5.4748  -0.7046  -0.6240
 3EQ  C4    C  CH2    0  -0.296   4.1150  -0.1920  -1.0720
 3EQ  N5    N  N      0  -0.700   3.1428  -0.0066   0.0067
 3EQ  C6    C  CR6    0   0.251   2.4194  -1.1231   0.5191
 3EQ  C7    C  CR16   0  -0.237   2.9804  -1.8928   1.5343
 3EQ  C8    C  CR16   0  -0.271   2.2840  -2.9660   2.0610
 3EQ  C9    C  CR16   0  -0.279   1.0058  -3.2412   1.5995
 3EQ  C10   C  CR6    0   0.030   0.4305  -2.4741   0.5921
 3EQ  C11   C  CR6    0   0.081   1.1533  -1.4242   0.0040
 3EQ  C12   C  CH3    0  -0.750   0.5904  -0.6899  -1.1766
 3EQ  C13   C  CR6    0   0.034  -0.9680  -2.7478   0.1846
 3EQ  C14   C  CR16   0  -0.288  -1.3467  -3.9607  -0.3868
 3EQ  C15   C  CR16   0  -0.252  -2.6637  -4.1987  -0.7438
 3EQ  C16   C  CR6    0  -0.119  -3.6444  -3.2291  -0.5252
 3EQ  S17   S  S2     0   0.037  -5.2885  -3.6317  -1.0055
 3EQ  C18   C  CH3    0  -0.793  -6.1872  -2.0828  -0.8019
 3EQ  C19   C  CR16   0  -0.256  -3.2795  -2.0211   0.0648
 3EQ  C20   C  CR16   0  -0.267  -1.9553  -1.7924   0.4058
 3EQ  S21   S  S      0   1.354   3.1223   1.3675   0.9273
 3EQ  O22   O  OS     0  -0.640   3.3397   1.0356   2.3279
 3EQ  O23   O  OS     0  -0.654   4.0515   2.3072   0.3135
 3EQ  C24   C  CR6    0  -0.287   1.4470   1.9167   0.7782
 3EQ  C25   C  CR16   0  -0.226   0.6043   1.5642   1.8000
 3EQ  C26   C  CR16   0  -0.407  -0.7786   1.7673   1.7192
 3EQ  C27   C  CR6    0   0.384  -1.3222   2.3181   0.5822
 3EQ  O28   O  O2     0  -0.437  -2.6221   2.4769   0.3703
 3EQ  C29   C  CH2    0  -0.344  -3.5552   1.7956   1.1959
 3EQ  C30   C  C      0   0.402  -4.9222   1.7054   0.4945
 3EQ  O31   O  O      0  -0.582  -5.1044   2.3889  -0.5213
 3EQ  O32   O  OC    -1  -0.612  -5.7178   0.9354   1.0667
 3EQ  C33   C  CR6    0  -0.050  -0.4702   2.7450  -0.4870
 3EQ  C34   C  C1     0  -0.276  -1.0299   3.3262  -1.6455
 3EQ  C35   C  C1     0  -0.253  -0.2346   3.6996  -2.6948
 3EQ  C36   C  C1     0  -0.230   1.1517   3.4978  -2.6206
 3EQ  C37   C  C1     0  -0.348   1.7216   2.9340  -1.5093
 3EQ  C38   C  CR6    0   0.196   0.9337   2.5391  -0.4030
 3EQ  H1    H  HCH3   0   0.218   7.7226  -2.3585  -0.9312
 3EQ  H1A   H  HCH3   0   0.229   8.4830  -1.4362  -2.2240
 3EQ  H1B   H  HCH3   0   0.219   8.2669  -0.7104  -0.6337
 3EQ  H2    H  HCH2   0   0.218   6.5565   0.1377  -2.2803
 3EQ  H2A   H  HCH2   0   0.218   6.0077  -1.5008  -2.5515
 3EQ  H3    H  HCH2   0   0.223   5.3613  -1.6771  -0.1352
 3EQ  H3A   H  HCH2   0   0.222   5.8947  -0.0240   0.1225
 3EQ  H4    H  HCH2   0   0.255   4.2237   0.7476  -1.6143
 3EQ  H4A   H  HCH2   0   0.257   3.6591  -0.8947  -1.7729
 3EQ  H7    H  HCR6   0   0.259   3.9621  -1.6434   1.9124
 3EQ  H8    H  HCR6   0   0.259   2.7239  -3.5689   2.8443
 3EQ  H9    H  HCR6   0   0.254   0.4358  -4.0519   2.0365
 3EQ  H12   H  HCH3   0   0.252  -0.1861   0.0200  -0.8950
 3EQ  H12A  H  HCH3   0   0.261   1.3546  -0.1301  -1.7093
 3EQ  H12B  H  HCH3   0   0.256   0.1335  -1.3903  -1.8761
 3EQ  H14   H  HCR6   0   0.255  -0.6023  -4.7260  -0.5695
 3EQ  H15   H  HCR6   0   0.263  -2.9277  -5.1442  -1.2022
 3EQ  H18   H  HCH3   0   0.273  -5.7579  -1.2886  -1.4098
 3EQ  H18A  H  HCH3   0   0.292  -7.1989  -2.2807  -1.1512
 3EQ  H18B  H  HCH3   0   0.275  -6.2338  -1.7626   0.2361
 3EQ  H19   H  HCR6   0   0.263  -4.0172  -1.2568   0.2746
 3EQ  H20   H  HCR6   0   0.250  -1.6849  -0.8537   0.8747
 3EQ  H25   H  HCR6   0   0.291   0.9912   1.0941   2.6928
 3EQ  H26   H  HCR6   0   0.297  -1.3915   1.4678   2.5574
 3EQ  H29   H  HCH2   0   0.227  -3.1963   0.7865   1.4192
 3EQ  H29A  H  HCH2   0   0.250  -3.6638   2.3143   2.1556
 3EQ  H34   H  H      0   0.264  -2.1001   3.4683  -1.7036
 3EQ  H35   H  H      0   0.263  -0.6724   4.1435  -3.5786
 3EQ  H36   H  H      0   0.265   1.7826   3.7907  -3.4496
 3EQ  H37   H  H      0   0.266   2.7917   2.8065  -1.4884

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
 3EQ  C2   C1    single    1.522  0.020  1.522
 3EQ  C1   H1    single    0.970  0.020  1.090
 3EQ  C1   H1A   single    0.970  0.020  1.090
 3EQ  C1   H1B   single    0.970  0.020  1.090
 3EQ  C2   C3    single    1.524  0.020  1.524
 3EQ  C2   H2    single    0.970  0.020  1.090
 3EQ  C2   H2A   single    0.970  0.020  1.090
 3EQ  C4   C3    single    1.521  0.020  1.521
 3EQ  C3   H3    single    0.970  0.020  1.090
 3EQ  C3   H3A   single    0.970  0.020  1.090
 3EQ  N5   C4    single    1.464  0.020  1.464
 3EQ  C4   H4    single    0.970  0.020  1.090
 3EQ  C4   H4A   single    0.970  0.020  1.090
 3EQ  C6   N5    single    1.426  0.020  1.426
 3EQ  N5   S21   single    1.654  0.020  1.654
 3EQ  C11  C6    aromatic  1.400  0.020  1.400
 3EQ  C6   C7    aromatic  1.392  0.020  1.392
 3EQ  C8   C7    aromatic  1.383  0.020  1.383
 3EQ  C7   H7    single    0.930  0.020  1.080
 3EQ  C9   C8    aromatic  1.387  0.020  1.387
 3EQ  C8   H8    single    0.930  0.020  1.080
 3EQ  C10  C9    aromatic  1.391  0.020  1.391
 3EQ  C9   H9    single    0.930  0.020  1.080
 3EQ  C13  C10   single    1.482  0.020  1.482
 3EQ  C10  C11   aromatic  1.404  0.020  1.404
 3EQ  C12  C11   single    1.500  0.020  1.500
 3EQ  C12  H12   single    0.970  0.020  1.090
 3EQ  C12  H12A  single    0.970  0.020  1.090
 3EQ  C12  H12B  single    0.970  0.020  1.090
 3EQ  C14  C13   aromatic  1.393  0.020  1.393
 3EQ  C20  C13   aromatic  1.392  0.020  1.392
 3EQ  C15  C14   aromatic  1.385  0.020  1.385
 3EQ  C14  H14   single    0.930  0.020  1.080
 3EQ  C16  C15   aromatic  1.396  0.020  1.396
 3EQ  C15  H15   single    0.930  0.020  1.080
 3EQ  S17  C16   single    1.760  0.020  1.760
 3EQ  C16  C19   aromatic  1.393  0.020  1.393
 3EQ  C18  S17   single    1.802  0.020  1.802
 3EQ  C18  H18   single    0.970  0.020  1.090
 3EQ  C18  H18A  single    0.970  0.020  1.090
 3EQ  C18  H18B  single    0.970  0.020  1.090
 3EQ  C19  C20   aromatic  1.386  0.020  1.386
 3EQ  C19  H19   single    0.930  0.020  1.080
 3EQ  C20  H20   single    0.930  0.020  1.080
 3EQ  C24  S21   single    1.769  0.020  1.769
 3EQ  S21  O22   double    1.456  0.020  1.456
 3EQ  S21  O23   double    1.457  0.020  1.457
 3EQ  C38  C24   aromatic  1.430  0.020  1.430
 3EQ  C24  C25   aromatic  1.371  0.020  1.371
 3EQ  C26  C25   aromatic  1.400  0.020  1.400
 3EQ  C25  H25   single    0.930  0.020  1.080
 3EQ  C27  C26   aromatic  1.375  0.020  1.375
 3EQ  C26  H26   single    0.930  0.020  1.080
 3EQ  C33  C27   aromatic  1.432  0.020  1.432
 3EQ  O28  C27   single    1.327  0.020  1.327
 3EQ  O28  C29   single    1.420  0.020  1.420
 3EQ  C29  C30   single    1.539  0.020  1.539
 3EQ  C29  H29   single    0.970  0.020  1.090
 3EQ  C29  H29A  single    0.970  0.020  1.090
 3EQ  C30  O31   deloc     1.238  0.020  1.238
 3EQ  C30  O32   deloc     1.246  0.020  1.246
 3EQ  C34  C33   aromatic  1.412  0.020  1.412
 3EQ  C33  C38   aromatic  1.421  0.020  1.421
 3EQ  C35  C34   aromatic  1.369  0.020  1.369
 3EQ  C34  H34   single    0.930  0.020  1.080
 3EQ  C35  C36   aromatic  1.403  0.020  1.403
 3EQ  C35  H35   single    0.930  0.020  1.080
 3EQ  C36  C37   aromatic  1.370  0.020  1.370
 3EQ  C36  H36   single    0.930  0.020  1.080
 3EQ  C37  C38   aromatic  1.414  0.020  1.414
 3EQ  C37  H37   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
 3EQ  H1B   C1   H1A   107.68  3.000
 3EQ  H1B   C1   H1    107.56  3.000
 3EQ  H1A   C1   H1    107.62  3.000
 3EQ  H1B   C1   C2    111.16  3.000
 3EQ  H1A   C1   C2    111.41  3.000
 3EQ  H1    C1   C2    111.22  3.000
 3EQ  H2A   C2   H2    106.13  3.000
 3EQ  H2A   C2   C3    109.48  3.000
 3EQ  H2    C2   C3    109.29  3.000
 3EQ  H2A   C2   C1    109.56  3.000
 3EQ  H2    C2   C1    109.61  3.000
 3EQ  C3    C2   C1    112.57  3.000
 3EQ  H3A   C3   H3    106.73  3.000
 3EQ  H3A   C3   C4    109.54  3.000
 3EQ  H3    C3   C4    109.78  3.000
 3EQ  H3A   C3   C2    109.63  3.000
 3EQ  H3    C3   C2    109.40  3.000
 3EQ  C4    C3   C2    111.63  3.000
 3EQ  H4A   C4   H4    106.08  3.000
 3EQ  H4A   C4   N5    106.09  3.000
 3EQ  H4    C4   N5    108.87  3.000
 3EQ  H4A   C4   C3    110.21  3.000
 3EQ  H4    C4   C3    110.36  3.000
 3EQ  N5    C4   C3    114.80  3.000
 3EQ  S21   N5   C6    116.38  3.000
 3EQ  S21   N5   C4    121.57  3.000
 3EQ  C6    N5   C4    120.17  3.000
 3EQ  C11   C6   C7    120.93  3.000
 3EQ  C7    C6   N5    119.38  3.000
 3EQ  C11   C6   N5    119.68  3.000
 3EQ  H7    C7   C8    120.19  3.000
 3EQ  H7    C7   C6    119.57  3.000
 3EQ  C8    C7   C6    120.24  3.000
 3EQ  H8    C8   C9    120.34  3.000
 3EQ  H8    C8   C7    120.22  3.000
 3EQ  C9    C8   C7    119.43  3.000
 3EQ  H9    C9   C10   119.17  3.000
 3EQ  H9    C9   C8    119.96  3.000
 3EQ  C10   C9   C8    120.86  3.000
 3EQ  C13   C10  C11   120.58  3.000
 3EQ  C11   C10  C9    120.20  3.000
 3EQ  C13   C10  C9    119.18  3.000
 3EQ  C12   C11  C10   120.18  3.000
 3EQ  C12   C11  C6    121.59  3.000
 3EQ  C10   C11  C6    118.19  3.000
 3EQ  H12B  C12  H12A  108.12  3.000
 3EQ  H12B  C12  H12   106.61  3.000
 3EQ  H12A  C12  H12   107.00  3.000
 3EQ  H12B  C12  C11   110.34  3.000
 3EQ  H12A  C12  C11   111.97  3.000
 3EQ  H12   C12  C11   112.53  3.000
 3EQ  C20   C13  C14   118.04  3.000
 3EQ  C20   C13  C10   119.93  3.000
 3EQ  C14   C13  C10   122.01  3.000
 3EQ  H14   C14  C15   119.25  3.000
 3EQ  H14   C14  C13   119.83  3.000
 3EQ  C15   C14  C13   120.92  3.000
 3EQ  H15   C15  C16   120.08  3.000
 3EQ  H15   C15  C14   119.38  3.000
 3EQ  C16   C15  C14   120.54  3.000
 3EQ  C19   C16  S17   123.98  3.000
 3EQ  C19   C16  C15   118.98  3.000
 3EQ  S17   C16  C15   117.04  3.000
 3EQ  C18   S17  C16   103.79  3.000
 3EQ  H18B  C18  H18A  108.67  3.000
 3EQ  H18B  C18  H18   109.59  3.000
 3EQ  H18A  C18  H18   108.67  3.000
 3EQ  H18B  C18  S17   112.47  3.000
 3EQ  H18A  C18  S17   105.72  3.000
 3EQ  H18   C18  S17   111.55  3.000
 3EQ  H19   C19  C20   119.12  3.000
 3EQ  H19   C19  C16   121.04  3.000
 3EQ  C20   C19  C16   119.83  3.000
 3EQ  H20   C20  C19   119.19  3.000
 3EQ  H20   C20  C13   119.11  3.000
 3EQ  C19   C20  C13   121.69  3.000
 3EQ  C24   S21  O23   111.60  3.000
 3EQ  O23   S21  O22   117.20  3.000
 3EQ  C24   S21  O22   107.05  3.000
 3EQ  O23   S21  N5    107.06  3.000
 3EQ  O22   S21  N5    110.13  3.000
 3EQ  C24   S21  N5    102.87  3.000
 3EQ  C38   C24  C25   120.46  3.000
 3EQ  C25   C24  S21   116.07  3.000
 3EQ  C38   C24  S21   122.99  3.000
 3EQ  H25   C25  C26   117.67  3.000
 3EQ  H25   C25  C24   120.51  3.000
 3EQ  C26   C25  C24   121.80  3.000
 3EQ  H26   C26  C27   121.86  3.000
 3EQ  H26   C26  C25   118.38  3.000
 3EQ  C27   C26  C25   119.75  3.000
 3EQ  C33   C27  O28   115.34  3.000
 3EQ  O28   C27  C26   124.57  3.000
 3EQ  C33   C27  C26   120.09  3.000
 3EQ  C29   O28  C27   119.57  3.000
 3EQ  H29A  C29  H29   106.87  3.000
 3EQ  H29A  C29  C30   109.80  3.000
 3EQ  H29   C29  C30   109.29  3.000
 3EQ  H29A  C29  O28   110.31  3.000
 3EQ  H29   C29  O28   110.22  3.000
 3EQ  C30   C29  O28   110.29  3.000
 3EQ  O32   C30  O31   128.61  3.000
 3EQ  O32   C30  C29   113.20  3.000
 3EQ  O31   C30  C29   118.18  3.000
 3EQ  C38   C33  C34   119.98  3.000
 3EQ  C38   C33  C27   120.02  3.000
 3EQ  C34   C33  C27   119.96  3.000
 3EQ  H34   C34  C35   119.88  3.000
 3EQ  H34   C34  C33   119.39  3.000
 3EQ  C35   C34  C33   120.74  3.000
 3EQ  H35   C35  C36   120.15  3.000
 3EQ  H35   C35  C34   120.22  3.000
 3EQ  C36   C35  C34   119.63  3.000
 3EQ  H36   C36  C37   119.36  3.000
 3EQ  H36   C36  C35   119.78  3.000
 3EQ  C37   C36  C35   120.86  3.000
 3EQ  H37   C37  C38   120.32  3.000
 3EQ  H37   C37  C36   118.51  3.000
 3EQ  C38   C37  C36   121.17  3.000
 3EQ  C37   C38  C33   117.61  3.000
 3EQ  C37   C38  C24   124.57  3.000
 3EQ  C33   C38  C24   117.79  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
 3EQ  CONST_01  C9   C10  C11  C6      0.00   0.0  0
 3EQ  CONST_02  C13  C10  C11  C6    180.00   0.0  0
 3EQ  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 3EQ  CONST_04  C10  C11  C6   C7      0.00   0.0  0
 3EQ  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 3EQ  CONST_06  C11  C6   C7   C8      0.00   0.0  0
 3EQ  CONST_07  C13  C10  C9   C8    180.00   0.0  0
 3EQ  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 3EQ  CONST_11  C15  C14  C13  C10   180.00   0.0  0
 3EQ  CONST_12  C19  C20  C13  C10   180.00   0.0  0
 3EQ  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 3EQ  CONST_16  C16  C19  C20  C13     0.00   0.0  0
 3EQ  CONST_17  C19  C20  C13  C14     0.00   0.0  0
 3EQ  CONST_18  C19  C16  C15  C14     0.00   0.0  0
 3EQ  CONST_19  C20  C13  C14  C15     0.00   0.0  0
 3EQ  CONST_20  C20  C19  C16  C15     0.00   0.0  0
 3EQ  CONST_21  C27  C33  C38  C24     0.00   0.0  0
 3EQ  CONST_22  C34  C33  C38  C24   180.00   0.0  0
 3EQ  CONST_23  C36  C37  C38  C24   180.00   0.0  0
 3EQ  CONST_24  C27  C26  C25  C24     0.00   0.0  0
 3EQ  CONST_25  C33  C38  C24  C25     0.00   0.0  0
 3EQ  CONST_26  C37  C38  C24  C25   180.00   0.0  0
 3EQ  CONST_27  C33  C27  C26  C25     0.00   0.0  0
 3EQ  CONST_28  C38  C24  C25  C26     0.00   0.0  0
 3EQ  CONST_29  C34  C33  C27  C26   180.00   0.0  0
 3EQ  CONST_30  C38  C33  C27  C26     0.00   0.0  0
 3EQ  CONST_31  C35  C34  C33  C27   180.00   0.0  0
 3EQ  CONST_32  C37  C38  C33  C27   180.00   0.0  0
 3EQ  CONST_33  C36  C35  C34  C33     0.00   0.0  0
 3EQ  CONST_34  C36  C37  C38  C33     0.00   0.0  0
 3EQ  CONST_35  C37  C38  C33  C34     0.00   0.0  0
 3EQ  CONST_36  C37  C36  C35  C34     0.00   0.0  0
 3EQ  CONST_37  C38  C33  C34  C35     0.00   0.0  0
 3EQ  CONST_38  C38  C37  C36  C35     0.00   0.0  0
 3EQ  CONST_39  C10  C11  C6   N5    180.00   0.0  0
 3EQ  CONST_40  C8   C7   C6   N5    180.00   0.0  0
 3EQ  CONST_41  C12  C11  C6   C7    180.00   0.0  0
 3EQ  CONST_42  C12  C11  C10  C9    180.00   0.0  0
 3EQ  CONST_43  C13  C10  C11  C12     0.00   0.0  0
 3EQ  CONST_44  S17  C16  C15  C14   180.00   0.0  0
 3EQ  CONST_45  C20  C19  C16  S17   180.00   0.0  0
 3EQ  CONST_46  C33  C38  C24  S21   180.00   0.0  0
 3EQ  CONST_47  C37  C38  C24  S21     0.00   0.0  0
 3EQ  CONST_48  C26  C25  C24  S21   180.00   0.0  0
 3EQ  CONST_49  O28  C27  C26  C25   180.00   0.0  0
 3EQ  CONST_50  C34  C33  C27  O28     0.00   0.0  0
 3EQ  CONST_51  C38  C33  C27  O28   180.00   0.0  0
 3EQ  CONST_52  H8   C8   C7   C6    180.00   0.0  0
 3EQ  CONST_53  H9   C9   C8   C7    180.00   0.0  0
 3EQ  CONST_54  H7   C7   C8   C9    180.00   0.0  0
 3EQ  CONST_55  H14  C14  C13  C10     0.00   0.0  0
 3EQ  CONST_56  H20  C20  C13  C10     0.00   0.0  0
 3EQ  CONST_57  H15  C15  C14  C13   180.00   0.0  0
 3EQ  CONST_58  H19  C19  C20  C13   180.00   0.0  0
 3EQ  CONST_59  H37  C37  C38  C24     0.00   0.0  0
 3EQ  CONST_60  H26  C26  C25  C24   180.00   0.0  0
 3EQ  CONST_61  H25  C25  C26  C27   180.00   0.0  0
 3EQ  CONST_62  H34  C34  C33  C27     0.00   0.0  0
 3EQ  CONST_63  H35  C35  C34  C33   180.00   0.0  0
 3EQ  CONST_64  H36  C36  C35  C34   180.00   0.0  0
 3EQ  Var_01    C38  C24  S21  N5    -74.77  30.0  2
 3EQ  Var_02    C24  S21  N5   C6    -69.49  30.0  3
 3EQ  Var_03    C19  C16  S17  C18     8.87  30.0  2
 3EQ  Var_04    C33  C27  O28  C29   164.30  30.0  2
 3EQ  Var_05    H12  C12  C11  C6   -105.39  30.0  2
 3EQ  Var_06    C6   N5   C4   C3    -80.69  30.0  2
 3EQ  Var_07    C30  C29  O28  C27  -159.68  30.0  3
 3EQ  Var_08    H18  C18  S17  C16    58.59  30.0  3
 3EQ  Var_09    C4   C3   C2   C1   -179.32  30.0  3
 3EQ  Var_10    N5   C4   C3   C2   -178.53  30.0  1
 3EQ  Var_11    O31  C30  C29  O28   -11.84  30.0  3
 3EQ  Var_12    H1   C1   C2   C3     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
 3EQ  plan-1  N5   0.020
 3EQ  plan-1  C6   0.020
 3EQ  plan-1  C7   0.020
 3EQ  plan-1  C8   0.020
 3EQ  plan-1  C9   0.020
 3EQ  plan-1  C10  0.020
 3EQ  plan-1  C11  0.020
 3EQ  plan-1  C12  0.020
 3EQ  plan-1  C13  0.020
 3EQ  plan-1  H7   0.020
 3EQ  plan-1  H8   0.020
 3EQ  plan-1  H9   0.020
 3EQ  plan-2  C10  0.020
 3EQ  plan-2  C13  0.020
 3EQ  plan-2  C14  0.020
 3EQ  plan-2  C15  0.020
 3EQ  plan-2  C16  0.020
 3EQ  plan-2  S17  0.020
 3EQ  plan-2  C19  0.020
 3EQ  plan-2  C20  0.020
 3EQ  plan-2  H14  0.020
 3EQ  plan-2  H15  0.020
 3EQ  plan-2  H19  0.020
 3EQ  plan-2  H20  0.020
 3EQ  plan-3  S21  0.020
 3EQ  plan-3  C24  0.020
 3EQ  plan-3  C25  0.020
 3EQ  plan-3  C26  0.020
 3EQ  plan-3  C27  0.020
 3EQ  plan-3  O28  0.020
 3EQ  plan-3  C33  0.020
 3EQ  plan-3  C34  0.020
 3EQ  plan-3  C35  0.020
 3EQ  plan-3  C36  0.020
 3EQ  plan-3  C37  0.020
 3EQ  plan-3  C38  0.020
 3EQ  plan-3  H25  0.020
 3EQ  plan-3  H26  0.020
 3EQ  plan-3  H34  0.020
 3EQ  plan-3  H35  0.020
 3EQ  plan-3  H36  0.020
 3EQ  plan-3  H37  0.020
 3EQ  plan-4  C4   0.020
 3EQ  plan-4  N5   0.020
 3EQ  plan-4  C6   0.020
 3EQ  plan-4  S21  0.020
 3EQ  plan-5  C29  0.020
 3EQ  plan-5  C30  0.020
 3EQ  plan-5  O31  0.020
 3EQ  plan-5  O32  0.020

