# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:45:36 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c3ccc(cc3)[S@@](C)=O
#
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
 SUZ  SUZ  '[(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid'  ligand  41  25  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SUZ
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
 SUZ  C20   C  CR16   0  -0.210  -3.2275   0.3082   1.0778
 SUZ  C19   C  CR16   0  -0.303  -1.8985   0.6542   0.8882
 SUZ  C5    C  CR6    0   0.095  -1.5081   1.4353  -0.2002
 SUZ  C6    C  C1     0  -0.400  -0.1118   1.8337  -0.4046
 SUZ  C7    C  CR5    0   0.150   0.9841   1.0562  -0.4083
 SUZ  C18   C  CR56   0   0.038   1.1298  -0.4103  -0.3419
 SUZ  C17   C  CR16   0  -0.327   0.2260  -1.4585  -0.3284
 SUZ  C16   C  CR16   0  -0.430   0.6940  -2.7712  -0.3271
 SUZ  C15   C  CR6    0   0.540   2.0572  -2.9978  -0.3458
 SUZ  F     F  F      0  -0.321   2.4986  -4.2683  -0.3382
 SUZ  C14   C  CR16   0  -0.511   2.9914  -1.9759  -0.3777
 SUZ  C13   C  CR56   0   0.114   2.5091  -0.6789  -0.3911
 SUZ  C10   C  CR5    0   0.121   3.2457   0.5811  -0.4947
 SUZ  C11   C  CH2    0  -0.743   4.7254   0.6353  -0.5761
 SUZ  C12   C  C      0   0.427   5.4488   0.2774   0.7490
 SUZ  O3    O  O      0  -0.590   4.7412   0.0521   1.7454
 SUZ  O2    O  OC    -1  -0.621   6.6932   0.2541   0.6862
 SUZ  C8    C  CR5    0  -0.005   2.3506   1.5948  -0.5317
 SUZ  C9    C  CH3    0  -0.760   2.6324   3.0539  -0.6387
 SUZ  C4    C  CR16   0  -0.284  -2.4920   1.9063  -1.0741
 SUZ  C3    C  CR16   0  -0.219  -3.8211   1.5635  -0.8963
 SUZ  C2    C  CR6    0  -0.228  -4.1754   0.7470   0.1688
 SUZ  S     S  S3     0   0.765  -5.8989   0.3167   0.4075
 SUZ  O1    O  O      0  -0.766  -6.0138  -0.3424   1.7583
 SUZ  C1    C  CH3    0  -0.799  -5.9576  -1.0152  -0.8133
 SUZ  H20   H  HCR6   0   0.278  -3.5179  -0.2926   1.9298
 SUZ  H19   H  HCR6   0   0.274  -1.1569   0.3224   1.6037
 SUZ  H6    H  H      0   0.270   0.0353   2.8948  -0.5840
 SUZ  H17   H  HCR6   0   0.261  -0.8416  -1.2913  -0.3226
 SUZ  H16   H  HCR6   0   0.274   0.0020  -3.6024  -0.3135
 SUZ  H14   H  HCR6   0   0.262   4.0507  -2.1961  -0.4119
 SUZ  H11   H  HCH2   0   0.244   5.0782  -0.0538  -1.3524
 SUZ  H11A  H  HCH2   0   0.255   5.0614   1.6254  -0.8958
 SUZ  H9    H  HCH3   0   0.253   3.6921   3.2476  -0.7933
 SUZ  H9A   H  HCH3   0   0.242   2.0919   3.5068  -1.4728
 SUZ  H9B   H  HCH3   0   0.246   2.3276   3.5878   0.2642
 SUZ  H4    H  HCR6   0   0.266  -2.2139   2.5415  -1.9059
 SUZ  H3    H  HCR6   0   0.279  -4.5698   1.9356  -1.5857
 SUZ  H1    H  HCH3   0   0.288  -5.2145  -1.7703  -0.5613
 SUZ  H1A   H  HCH3   0   0.294  -6.9582  -1.4437  -0.7824
 SUZ  H1B   H  HCH3   0   0.281  -5.7688  -0.6094  -1.8055

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
 SUZ  C20  H20   single    0.930  0.020  1.080
 SUZ  C19  C20   aromatic  1.386  0.020  1.386
 SUZ  C19  H19   single    0.930  0.020  1.080
 SUZ  C5   C19   aromatic  1.395  0.020  1.395
 SUZ  C5   C6    single    1.466  0.020  1.466
 SUZ  C6   C7    double    1.344  0.020  1.344
 SUZ  C7   C8    single    1.474  0.020  1.474
 SUZ  C7   C18   single    1.475  0.020  1.475
 SUZ  C18  C17   aromatic  1.384  0.020  1.384
 SUZ  C18  C13   aromatic  1.406  0.020  1.406
 SUZ  C17  C16   aromatic  1.394  0.020  1.394
 SUZ  C16  H16   single    0.930  0.020  1.080
 SUZ  C16  C15   aromatic  1.382  0.020  1.382
 SUZ  C15  F     single    1.345  0.020  1.345
 SUZ  C14  C15   aromatic  1.385  0.020  1.385
 SUZ  C14  H14   single    0.930  0.020  1.080
 SUZ  C13  C14   aromatic  1.384  0.020  1.384
 SUZ  C10  C13   single    1.463  0.020  1.463
 SUZ  C10  C11   single    1.483  0.020  1.483
 SUZ  C11  H11   single    0.970  0.020  1.090
 SUZ  C11  H11A  single    0.970  0.020  1.090
 SUZ  C12  C11   single    1.552  0.020  1.552
 SUZ  C12  O2    deloc     1.246  0.020  1.246
 SUZ  O3   C12   deloc     1.243  0.020  1.243
 SUZ  C8   C10   double    1.353  0.020  1.353
 SUZ  C9   C8    single    1.490  0.020  1.490
 SUZ  C9   H9B   single    0.970  0.020  1.090
 SUZ  C4   C5    aromatic  1.398  0.020  1.398
 SUZ  C4   C3    aromatic  1.384  0.020  1.384
 SUZ  C3   C2    aromatic  1.388  0.020  1.388
 SUZ  C2   C20   aromatic  1.385  0.020  1.385
 SUZ  C2   S     single    1.792  0.020  1.792
 SUZ  S    O1    double    1.507  0.020  1.507
 SUZ  S    C1    single    1.808  0.020  1.808
 SUZ  C1   H1    single    0.970  0.020  1.090
 SUZ  C1   H1A   single    0.970  0.020  1.090
 SUZ  H6   C6    single    0.930  0.020  1.080
 SUZ  H17  C17   single    0.930  0.020  1.080
 SUZ  H9   C9    single    0.970  0.020  1.090
 SUZ  H9A  C9    single    0.970  0.020  1.090
 SUZ  H4   C4    single    0.930  0.020  1.080
 SUZ  H3   C3    single    0.930  0.020  1.080
 SUZ  H1B  C1    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
 SUZ  H20   C20  C2   120.60  3.000
 SUZ  C2    C20  C19  119.17  3.000
 SUZ  H20   C20  C19  120.23  3.000
 SUZ  H19   C19  C5   119.70  3.000
 SUZ  C5    C19  C20  120.97  3.000
 SUZ  H19   C19  C20  119.33  3.000
 SUZ  C4    C5   C6   119.44  3.000
 SUZ  C4    C5   C19  118.65  3.000
 SUZ  C6    C5   C19  121.82  3.000
 SUZ  H6    C6   C7   117.03  3.000
 SUZ  H6    C6   C5   114.67  3.000
 SUZ  C7    C6   C5   128.30  3.000
 SUZ  C8    C7   C18  105.99  3.000
 SUZ  C18   C7   C6   130.97  3.000
 SUZ  C8    C7   C6   123.02  3.000
 SUZ  C13   C18  C17  119.75  3.000
 SUZ  C13   C18  C7   106.57  3.000
 SUZ  C17   C18  C7   133.54  3.000
 SUZ  H17   C17  C16  118.53  3.000
 SUZ  H17   C17  C18  121.87  3.000
 SUZ  C16   C17  C18  119.61  3.000
 SUZ  H16   C16  C15  120.35  3.000
 SUZ  C15   C16  C17  119.06  3.000
 SUZ  H16   C16  C17  120.60  3.000
 SUZ  C14   C15  F    118.41  3.000
 SUZ  C14   C15  C16  123.01  3.000
 SUZ  F     C15  C16  118.59  3.000
 SUZ  H14   C14  C13  122.10  3.000
 SUZ  C13   C14  C15  117.17  3.000
 SUZ  H14   C14  C15  120.72  3.000
 SUZ  C10   C13  C14  129.22  3.000
 SUZ  C10   C13  C18  109.38  3.000
 SUZ  C14   C13  C18  121.37  3.000
 SUZ  C8    C10  C11  129.15  3.000
 SUZ  C8    C10  C13  108.31  3.000
 SUZ  C11   C10  C13  122.52  3.000
 SUZ  H11A  C11  H11  105.26  3.000
 SUZ  H11A  C11  C12  108.38  3.000
 SUZ  H11   C11  C12  108.04  3.000
 SUZ  C12   C11  C10  114.20  3.000
 SUZ  H11A  C11  C10  110.84  3.000
 SUZ  H11   C11  C10  109.69  3.000
 SUZ  O2    C12  O3   127.27  3.000
 SUZ  O3    C12  C11  117.46  3.000
 SUZ  O2    C12  C11  115.27  3.000
 SUZ  C9    C8   C10  127.64  3.000
 SUZ  C9    C8   C7   122.63  3.000
 SUZ  C10   C8   C7   109.71  3.000
 SUZ  H9B   C9   H9A  106.88  3.000
 SUZ  H9A   C9   H9   107.43  3.000
 SUZ  H9B   C9   H9   107.59  3.000
 SUZ  H9A   C9   C8   111.55  3.000
 SUZ  H9    C9   C8   111.64  3.000
 SUZ  H9B   C9   C8   111.50  3.000
 SUZ  H4    C4   C3   119.38  3.000
 SUZ  H4    C4   C5   119.81  3.000
 SUZ  C3    C4   C5   120.81  3.000
 SUZ  H3    C3   C2   120.92  3.000
 SUZ  H3    C3   C4   119.78  3.000
 SUZ  C2    C3   C4   119.30  3.000
 SUZ  S     C2   C3   119.26  3.000
 SUZ  S     C2   C20  119.65  3.000
 SUZ  C3    C2   C20  121.03  3.000
 SUZ  C1    S    O1   106.29  3.000
 SUZ  C1    S    C2    96.79  3.000
 SUZ  O1    S    C2   107.31  3.000
 SUZ  H1B   C1   H1A  109.39  3.000
 SUZ  H1B   C1   H1   110.55  3.000
 SUZ  H1A   C1   H1   110.34  3.000
 SUZ  H1B   C1   S    109.59  3.000
 SUZ  H1A   C1   S    107.50  3.000
 SUZ  H1    C1   S    109.42  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
 SUZ  CONST_01  C4   C5   C19  C20     0.00   0.0  0
 SUZ  CONST_02  C4   C3   C2   C20     0.00   0.0  0
 SUZ  CONST_03  C3   C2   C20  C19     0.00   0.0  0
 SUZ  CONST_04  C3   C4   C5   C19     0.00   0.0  0
 SUZ  CONST_05  C2   C20  C19  C5      0.00   0.0  0
 SUZ  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 SUZ  CONST_07  C15  C16  C17  C18     0.00   0.0  0
 SUZ  CONST_08  C15  C14  C13  C18     0.00   0.0  0
 SUZ  CONST_09  C14  C13  C18  C17     0.00   0.0  0
 SUZ  CONST_10  C14  C15  C16  C17     0.00   0.0  0
 SUZ  CONST_11  C13  C18  C17  C16     0.00   0.0  0
 SUZ  CONST_12  C13  C14  C15  C16     0.00   0.0  0
 SUZ  CONST_13  C6   C5   C19  C20   180.00   0.0  0
 SUZ  CONST_14  S    C2   C20  C19   180.00   0.0  0
 SUZ  CONST_15  C3   C4   C5   C6    180.00   0.0  0
 SUZ  CONST_16  F    C15  C16  C17   180.00   0.0  0
 SUZ  CONST_17  C13  C14  C15  F     180.00   0.0  0
 SUZ  CONST_18  S    C2   C3   C4    180.00   0.0  0
 SUZ  CONST_19  H3   C3   C2   C20   180.00   0.0  0
 SUZ  CONST_20  H4   C4   C5   C19   180.00   0.0  0
 SUZ  CONST_21  H20  C20  C19  C5    180.00   0.0  0
 SUZ  CONST_22  H17  C17  C18  C7      0.00   0.0  0
 SUZ  CONST_23  H16  C16  C17  C18   180.00   0.0  0
 SUZ  CONST_24  H14  C14  C13  C18   180.00   0.0  0
 SUZ  CONST_25  H19  C19  C5   C4    180.00   0.0  0
 SUZ  Var_01    C7   C6   C5   C19    50.93  30.0  2
 SUZ  Var_02    C8   C7   C6   C5   -175.52  30.0  2
 SUZ  Var_03    O1   S    C2   C20     7.84  30.0  2
 SUZ  Var_04    C12  C11  C10  C13   -71.44  30.0  3
 SUZ  Var_05    H9B  C9   C8   C7     63.72  30.0  3
 SUZ  Var_06    O2   C12  C11  C10   176.71  30.0  3
 SUZ  Var_07    H1   C1   S    C2     57.86  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
 SUZ  plan-1  C20  0.020
 SUZ  plan-1  C19  0.020
 SUZ  plan-1  C5   0.020
 SUZ  plan-1  C6   0.020
 SUZ  plan-1  C4   0.020
 SUZ  plan-1  C3   0.020
 SUZ  plan-1  C2   0.020
 SUZ  plan-1  S    0.020
 SUZ  plan-1  H20  0.020
 SUZ  plan-1  H19  0.020
 SUZ  plan-1  H4   0.020
 SUZ  plan-1  H3   0.020
 SUZ  plan-2  C6   0.020
 SUZ  plan-2  C7   0.020
 SUZ  plan-2  C18  0.020
 SUZ  plan-2  C17  0.020
 SUZ  plan-2  C16  0.020
 SUZ  plan-2  C15  0.020
 SUZ  plan-2  F    0.020
 SUZ  plan-2  C14  0.020
 SUZ  plan-2  C13  0.020
 SUZ  plan-2  C10  0.020
 SUZ  plan-2  C11  0.020
 SUZ  plan-2  C8   0.020
 SUZ  plan-2  C9   0.020
 SUZ  plan-2  H17  0.020
 SUZ  plan-2  H16  0.020
 SUZ  plan-2  H14  0.020
 SUZ  plan-3  C11  0.020
 SUZ  plan-3  C12  0.020
 SUZ  plan-3  O3   0.020
 SUZ  plan-3  O2   0.020
 SUZ  plan-4  C2   0.020
 SUZ  plan-4  S    0.020
 SUZ  plan-4  O1   0.020
 SUZ  plan-4  C1   0.020

