# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:19:21 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  69  38  .  2022-07-22  2022-11-17
;
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   7.7965  -1.4013  -1.3468
 3EQ  C2    C  CH2   0  -0.425   6.4335  -0.8826  -1.7828
 3EQ  C3    C  CH2   0  -0.418   5.4632  -0.7340  -0.6165
 3EQ  C4    C  CH2   0  -0.299   4.1033  -0.2389  -1.0824
 3EQ  N5    N  N     0  -0.700   3.1219  -0.0356  -0.0143
 3EQ  C6    C  CR6   0   0.251   2.4151  -1.1476   0.5302
 3EQ  C7    C  CR16  0  -0.236   2.9913  -1.8803   1.5636
 3EQ  C8    C  CR16  0  -0.271   2.3151  -2.9523   2.1176
 3EQ  C9    C  CR16  0  -0.279   1.0455  -3.2668   1.6584
 3EQ  C10   C  CR6   0   0.032   0.4560  -2.5376   0.6307
 3EQ  C11   C  CR6   0   0.081   1.1542  -1.4821   0.0230
 3EQ  C12   C  CH3   0  -0.750   0.5789  -0.7785  -1.1708
 3EQ  C13   C  CR6   0   0.025  -0.9223  -2.8768   0.2078
 3EQ  C14   C  CR16  0  -0.284  -1.2348  -4.1323  -0.3107
 3EQ  C15   C  CR16  0  -0.252  -2.5282  -4.4456  -0.6914
 3EQ  C16   C  CR6   0  -0.119  -3.5536  -3.5079  -0.5547
 3EQ  S17   S  S2    0   0.044  -5.1600  -4.0065  -1.0701
 3EQ  C18   C  CH3   0  -0.798  -6.1576  -2.5211  -0.8648
 3EQ  C19   C  CR16  0  -0.242  -3.2544  -2.2564  -0.0220
 3EQ  C20   C  CR16  0  -0.260  -1.9532  -1.9528   0.3493
 3EQ  S21   S  S     0   1.355   3.0779   1.3591   0.8686
 3EQ  O22   O  OS    0  -0.637   3.2634   1.0670   2.2819
 3EQ  O23   O  OS    0  -0.652   4.0089   2.2924   0.2493
 3EQ  C24   C  CR6   0  -0.281   1.4018   1.9014   0.6711
 3EQ  C25   C  CR16  0  -0.230   0.5440   1.6042   1.6954
 3EQ  C26   C  CR16  0  -0.404  -0.8291   1.8740   1.6063
 3EQ  C27   C  CR6   0   0.390  -1.3324   2.4538   0.4696
 3EQ  O28   O  O2    0  -0.443  -2.6224   2.7434   0.2780
 3EQ  C29   C  CH2   0  -0.297  -3.5572   2.3692   1.2537
 3EQ  C30   C  C     0   0.513  -4.9206   2.7773   0.7485
 3EQ  O31   O  O     0  -0.416  -5.1231   3.3685  -0.2759
 3EQ  O32   O  OH1   0  -0.588  -5.8539   2.3911   1.6022
 3EQ  C33   C  CR66  0  -0.044  -0.4715   2.7856  -0.6221
 3EQ  C34   C  CR16  0  -0.275  -0.9995   3.3670  -1.7958
 3EQ  C35   C  CR16  0  -0.252  -0.1881   3.6499  -2.8606
 3EQ  C36   C  CR16  0  -0.230   1.1824   3.3594  -2.7867
 3EQ  C37   C  CR16  0  -0.346   1.7221   2.8035  -1.6571
 3EQ  C38   C  CR66  0   0.205   0.9181   2.5006  -0.5338
 3EQ  H1    H  HCH3  0   0.219   7.7153  -2.3889  -0.8893
 3EQ  H1A   H  HCH3  0   0.229   8.4795  -1.4847  -2.1925
 3EQ  H1B   H  HCH3  0   0.219   8.2558  -0.7356  -0.6142
 3EQ  H2    H  HCH2  0   0.218   6.5505   0.0846  -2.2807
 3EQ  H2A   H  HCH2  0   0.218   6.0058  -1.5590  -2.5291
 3EQ  H3    H  HCH2  0   0.224   5.3537  -1.6975  -0.1094
 3EQ  H3A   H  HCH2  0   0.222   5.8758  -0.0360   0.1178
 3EQ  H4    H  HCH2  0   0.258   4.2103   0.6899  -1.6435
 3EQ  H4A   H  HCH2  0   0.258   3.6552  -0.9582  -1.7713
 3EQ  H7    H  HCR6  0   0.260   3.9687  -1.6040   1.9342
 3EQ  H8    H  HCR6  0   0.260   2.7651  -3.5264   2.9165
 3EQ  H9    H  HCR6  0   0.255   0.4937  -4.0813   2.1114
 3EQ  H12   H  HCH3  0   0.249  -0.1876  -0.0522  -0.9005
 3EQ  H12A  H  HCH3  0   0.262   1.3414  -0.2412  -1.7287
 3EQ  H12B  H  HCH3  0   0.257   0.1085  -1.4937  -1.8452
 3EQ  H14   H  HCR6  0   0.257  -0.4547  -4.8738  -0.4329
 3EQ  H15   H  HCR6  0   0.265  -2.7385  -5.4253  -1.1033
 3EQ  H18   H  HCH3  0   0.276  -5.7798  -1.6974  -1.4678
 3EQ  H18A  H  HCH3  0   0.296  -7.1534  -2.7805  -1.2189
 3EQ  H18B  H  HCH3  0   0.275  -6.2295  -2.2190   0.1782
 3EQ  H19   H  HCR6  0   0.255  -4.0239  -1.5090   0.1145
 3EQ  H20   H  HCR6  0   0.245  -1.7416  -0.9783   0.7742
 3EQ  H25   H  HCR6  0   0.294   0.9071   1.1397   2.6007
 3EQ  H26   H  HCR6  0   0.302  -1.4555   1.6188   2.4492
 3EQ  H29   H  HCH2  0   0.273  -3.5434   1.2878   1.4354
 3EQ  H29A  H  HCH2  0   0.290  -3.3672   2.8638   2.2133
 3EQ  HO32  H  HOH1  0   0.493  -6.7315   2.6589   1.2894
 3EQ  H34   H  HCR6  0   0.264  -2.0562   3.5856  -1.8565
 3EQ  H35   H  HCR6  0   0.266  -0.6020   4.0922  -3.7565
 3EQ  H36   H  HCR6  0   0.268   1.8253   3.5780  -3.6291
 3EQ  H37   H  HCR6  0   0.266   2.7817   2.6082  -1.6370

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    1.520  0.020  1.520
 3EQ  C3   H3    single    0.970  0.020  1.090
 3EQ  C3   H3A   single    0.970  0.020  1.090
 3EQ  N5   C4    single    1.465  0.020  1.465
 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    1.651  0.020  1.651
 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  1.386  0.020  1.386
 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    1.481  0.020  1.481
 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  1.394  0.020  1.394
 3EQ  C20  C13   aromatic  1.392  0.020  1.392
 3EQ  C15  C14   aromatic  1.384  0.020  1.384
 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    1.759  0.020  1.759
 3EQ  C16  C19   aromatic  1.393  0.020  1.393
 3EQ  C18  S17   single    1.801  0.020  1.801
 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  1.387  0.020  1.387
 3EQ  C19  H19   single    0.930  0.020  1.080
 3EQ  C20  H20   single    0.930  0.020  1.080
 3EQ  C24  S21   single    1.773  0.020  1.773
 3EQ  S21  O22   double    1.455  0.020  1.455
 3EQ  S21  O23   double    1.456  0.020  1.456
 3EQ  C38  C24   aromatic  1.430  0.020  1.430
 3EQ  C24  C25   aromatic  1.369  0.020  1.369
 3EQ  C26  C25   aromatic  1.402  0.020  1.402
 3EQ  C25  H25   single    0.930  0.020  1.080
 3EQ  C27  C26   aromatic  1.372  0.020  1.372
 3EQ  C26  H26   single    0.930  0.020  1.080
 3EQ  C33  C27   aromatic  1.429  0.020  1.429
 3EQ  O28  C27   single    1.336  0.020  1.336
 3EQ  O28  C29   single    1.402  0.020  1.402
 3EQ  C29  C30   single    1.510  0.020  1.510
 3EQ  C29  H29   single    0.970  0.020  1.090
 3EQ  C29  H29A  single    0.970  0.020  1.090
 3EQ  C30  O31   double    1.200  0.020  1.200
 3EQ  C30  O32   single    1.323  0.020  1.323
 3EQ  O32  HO32  single    0.850  0.020  0.980
 3EQ  C34  C33   aromatic  1.412  0.020  1.412
 3EQ  C33  C38   aromatic  1.421  0.020  1.421
 3EQ  C35  C34   aromatic  1.368  0.020  1.368
 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    107.57  3.000
 3EQ  H1A   C1   H1    107.61  3.000
 3EQ  H1B   C1   C2    111.18  3.000
 3EQ  H1A   C1   C2    111.40  3.000
 3EQ  H1    C1   C2    111.21  3.000
 3EQ  H2A   C2   H2    106.13  3.000
 3EQ  H2A   C2   C3    109.47  3.000
 3EQ  H2    C2   C3    109.27  3.000
 3EQ  H2A   C2   C1    109.56  3.000
 3EQ  H2    C2   C1    109.63  3.000
 3EQ  C3    C2   C1    112.58  3.000
 3EQ  H3A   C3   H3    106.76  3.000
 3EQ  H3A   C3   C4    109.60  3.000
 3EQ  H3    C3   C4    109.83  3.000
 3EQ  H3A   C3   C2    109.61  3.000
 3EQ  H3    C3   C2    109.41  3.000
 3EQ  C4    C3   C2    111.51  3.000
 3EQ  H4A   C4   H4    106.07  3.000
 3EQ  H4A   C4   N5    106.05  3.000
 3EQ  H4    C4   N5    108.83  3.000
 3EQ  H4A   C4   C3    110.23  3.000
 3EQ  H4    C4   C3    110.32  3.000
 3EQ  N5    C4   C3    114.90  3.000
 3EQ  S21   N5   C6    116.19  3.000
 3EQ  S21   N5   C4    121.67  3.000
 3EQ  C6    N5   C4    120.16  3.000
 3EQ  C11   C6   C7    121.08  3.000
 3EQ  C7    C6   N5    119.27  3.000
 3EQ  C11   C6   N5    119.65  3.000
 3EQ  H7    C7   C8    120.18  3.000
 3EQ  H7    C7   C6    119.62  3.000
 3EQ  C8    C7   C6    120.20  3.000
 3EQ  H8    C8   C9    120.34  3.000
 3EQ  H8    C8   C7    120.24  3.000
 3EQ  C9    C8   C7    119.40  3.000
 3EQ  H9    C9   C10   119.16  3.000
 3EQ  H9    C9   C8    119.91  3.000
 3EQ  C10   C9   C8    120.92  3.000
 3EQ  C13   C10  C11   120.75  3.000
 3EQ  C11   C10  C9    120.21  3.000
 3EQ  C13   C10  C9    119.03  3.000
 3EQ  C12   C11  C10   120.42  3.000
 3EQ  C12   C11  C6    121.44  3.000
 3EQ  C10   C11  C6    118.09  3.000
 3EQ  H12B  C12  H12A  108.03  3.000
 3EQ  H12B  C12  H12   106.70  3.000
 3EQ  H12A  C12  H12   106.93  3.000
 3EQ  H12B  C12  C11   110.49  3.000
 3EQ  H12A  C12  C11   111.79  3.000
 3EQ  H12   C12  C11   112.63  3.000
 3EQ  C20   C13  C14   118.03  3.000
 3EQ  C20   C13  C10   120.55  3.000
 3EQ  C14   C13  C10   121.40  3.000
 3EQ  H14   C14  C15   119.14  3.000
 3EQ  H14   C14  C13   119.82  3.000
 3EQ  C15   C14  C13   121.04  3.000
 3EQ  H15   C15  C16   120.13  3.000
 3EQ  H15   C15  C14   119.38  3.000
 3EQ  C16   C15  C14   120.49  3.000
 3EQ  C19   C16  S17   124.26  3.000
 3EQ  C19   C16  C15   118.90  3.000
 3EQ  S17   C16  C15   116.85  3.000
 3EQ  C18   S17  C16   103.81  3.000
 3EQ  H18B  C18  H18A  108.52  3.000
 3EQ  H18B  C18  H18   110.10  3.000
 3EQ  H18A  C18  H18   108.53  3.000
 3EQ  H18B  C18  S17   112.01  3.000
 3EQ  H18A  C18  S17   105.86  3.000
 3EQ  H18   C18  S17   111.64  3.000
 3EQ  H19   C19  C20   118.85  3.000
 3EQ  H19   C19  C16   121.10  3.000
 3EQ  C20   C19  C16   120.05  3.000
 3EQ  H20   C20  C19   119.01  3.000
 3EQ  H20   C20  C13   119.49  3.000
 3EQ  C19   C20  C13   121.50  3.000
 3EQ  C24   S21  O23   111.16  3.000
 3EQ  O23   S21  O22   117.40  3.000
 3EQ  C24   S21  O22   106.87  3.000
 3EQ  O23   S21  N5    107.27  3.000
 3EQ  O22   S21  N5    110.26  3.000
 3EQ  C24   S21  N5    102.94  3.000
 3EQ  C38   C24  C25   120.64  3.000
 3EQ  C25   C24  S21   116.28  3.000
 3EQ  C38   C24  S21   122.81  3.000
 3EQ  H25   C25  C26   117.72  3.000
 3EQ  H25   C25  C24   120.65  3.000
 3EQ  C26   C25  C24   121.63  3.000
 3EQ  H26   C26  C27   122.24  3.000
 3EQ  H26   C26  C25   118.20  3.000
 3EQ  C27   C26  C25   119.56  3.000
 3EQ  C33   C27  O28   114.94  3.000
 3EQ  O28   C27  C26   124.39  3.000
 3EQ  C33   C27  C26   120.67  3.000
 3EQ  C29   O28  C27   119.09  3.000
 3EQ  H29A  C29  H29   107.32  3.000
 3EQ  H29A  C29  C30   109.11  3.000
 3EQ  H29   C29  C30   109.47  3.000
 3EQ  H29A  C29  O28   111.91  3.000
 3EQ  H29   C29  O28   111.72  3.000
 3EQ  C30   C29  O28   107.28  3.000
 3EQ  O32   C30  O31   125.16  3.000
 3EQ  O32   C30  C29   110.01  3.000
 3EQ  O31   C30  C29   124.83  3.000
 3EQ  HO32  O32  C30   110.48  3.000
 3EQ  C38   C33  C34   119.98  3.000
 3EQ  C38   C33  C27   119.66  3.000
 3EQ  C34   C33  C27   120.34  3.000
 3EQ  H34   C34  C35   119.62  3.000
 3EQ  H34   C34  C33   119.70  3.000
 3EQ  C35   C34  C33   120.67  3.000
 3EQ  H35   C35  C36   120.14  3.000
 3EQ  H35   C35  C34   120.15  3.000
 3EQ  C36   C35  C34   119.70  3.000
 3EQ  H36   C36  C37   119.34  3.000
 3EQ  H36   C36  C35   119.84  3.000
 3EQ  C37   C36  C35   120.82  3.000
 3EQ  H37   C37  C38   120.36  3.000
 3EQ  H37   C37  C36   118.45  3.000
 3EQ  C38   C37  C36   121.19  3.000
 3EQ  C37   C38  C33   117.62  3.000
 3EQ  C37   C38  C24   124.52  3.000
 3EQ  C33   C38  C24   117.85  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  CONST_69  HO32  O32  C30  C29   180.00   0.0  0
 3EQ  Var_01    C38   C24  S21  N5    -75.22  30.0  2
 3EQ  Var_02    C24   S21  N5   C6    -70.87  30.0  3
 3EQ  Var_03    C19   C16  S17  C18     4.56  30.0  2
 3EQ  Var_04    C33   C27  O28  C29   175.57  30.0  2
 3EQ  Var_05    H12   C12  C11  C6   -103.48  30.0  2
 3EQ  Var_06    C6    N5   C4   C3    -79.79  30.0  2
 3EQ  Var_07    C30   C29  O28  C27  -178.03  30.0  3
 3EQ  Var_08    H18   C18  S17  C16    59.57  30.0  3
 3EQ  Var_09    C4    C3   C2   C1   -178.97  30.0  3
 3EQ  Var_10    N5    C4   C3   C2   -178.46  30.0  1
 3EQ  Var_11    O31   C30  C29  O28    -3.16  30.0  3
 3EQ  Var_12    H1    C1   C2   C3     60.89  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
 3EQ  plan-5  HO32  0.020

