# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 13:17:36 2021
#   Inital geometry file: a 157 line input string
#   Ligand name: (2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2C(=O)[C@@]3(O[C@H]([C@H]([C@H]3C(O)=O)C(=O)Nc4ccc(cc4)c5csnn5)c6ccc(Cl)c(Cl)c6)C(=O)c2c1
#
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
 434  434  '(2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid'  ligand  60  41  .  2022-07-23  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_434
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
 434  C1    C   CH1   0   0.063  52.2202   0.2600   1.4914
 434  C2    C   CR6   0   0.040  51.9480   0.5747   0.0439
 434  O4    O   O2    0  -0.481  53.4661   0.7910   1.8891
 434  C5    C   CR5   0   0.006  54.1779  -0.1156   2.6540
 434  C6    C   CH1   0  -0.393  53.7554  -1.5344   2.1896
 434  C8    C   CH1   0  -0.465  52.2822  -1.2664   1.8370
 434  C10   C   CR5   0   0.359  55.6852   0.1702   2.6313
 434  C11   C   CR56  0   0.018  56.1987  -0.2194   3.9577
 434  O12   O   O     0  -0.333  56.2989   0.6900   1.7404
 434  C13   C   CR5   0   0.376  53.8780  -0.0445   4.1646
 434  O14   O   O     0  -0.353  52.7990   0.1876   4.6465
 434  C15   C   CR16  0  -0.325  57.5110  -0.4044   4.3614
 434  C17   C   CR6   0   0.113  57.7615  -0.7174   5.6932
 434  C19   C   CR16  0  -0.269  56.6840  -0.8131   6.5912
 434  C21   C   CR16  0  -0.260  55.3749  -0.6124   6.1939
 434  C23   C   CR56  0  -0.015  55.1418  -0.3209   4.8570
 434  C24   C   C     0   0.572  54.6154  -2.0936   1.0672
 434  O25   O   O     0  -0.413  55.1292  -1.4475   0.1944
 434  O26   O   OH1   0  -0.589  54.8007  -3.3957   1.2314
 434  C28   C   C     0   0.587  51.6933  -2.1157   0.7312
 434  O29   O   O     0  -0.436  52.3585  -2.5647  -0.1790
 434  N30   N   NH1   0  -0.746  50.3487  -2.2499   0.8268
 434  C31   C   CR6   0   0.357  49.4846  -2.7551  -0.1524
 434  C33   C   CR16  0  -0.259  49.7413  -2.6339  -1.5171
 434  C35   C   CR16  0  -0.320  48.8188  -3.1017  -2.4345
 434  C37   C   CR6   0   0.065  47.6262  -3.6993  -2.0300
 434  C38   C   CR5   0   0.347  46.6583  -4.1965  -3.0101
 434  C39   C   CR16  0  -0.277  47.3750  -3.8053  -0.6621
 434  C41   C   CR16  0  -0.311  48.2923  -3.3423   0.2630
 434  N43   N   N     0  -0.249  45.4474  -4.6689  -2.5952
 434  N44   N   N     0  -0.323  44.6812  -5.0750  -3.5153
 434  S46   S   S2    0   0.445  45.3941  -4.9123  -5.0261
 434  C47   C   CR15  0  -0.585  46.8007  -4.2621  -4.3722
 434  C49   C   CR16  0  -0.253  50.6245   0.6742  -0.3659
 434  C51   C   CR6   0   0.024  50.3114   0.8698  -1.7011
 434  C53   C   CR6   0  -0.018  51.3293   0.9982  -2.6380
 434  C55   C   CR16  0  -0.205  52.6524   0.9371  -2.2264
 434  C57   C   CR16  0  -0.287  52.9621   0.7223  -0.8942
 434  C3    C   CH3   0  -0.724  59.1562  -0.9524   6.1839
 434  CL1   CL  CL    0  -0.092  48.6595   0.9511  -2.1780
 434  CL2   CL  CL    0  -0.098  50.9655   1.2377  -4.3038
 434  H1    H   HCH1  0   0.279  51.4215   0.7032   2.0932
 434  H6    H   HCH1  0   0.334  53.7965  -2.2432   3.0185
 434  H8    H   HCH1  0   0.334  51.7033  -1.4184   2.7489
 434  H15   H   HCR6  0   0.274  58.3253  -0.3175   3.6530
 434  H19   H   HCR6  0   0.276  56.8914  -1.0466   7.6284
 434  H21   H   HCR6  0   0.278  54.5620  -0.6845   6.9039
 434  H26   H   HOH1  0   0.484  55.3412  -3.7467   0.5074
 434  H30   H   HNH1  0   0.422  49.9179  -1.9857   1.7005
 434  H33   H   HCR6  0   0.276  50.6435  -2.1645  -1.8761
 434  H35   H   HCR6  0   0.257  49.0420  -2.9809  -3.4867
 434  H39   H   HCR6  0   0.263  46.4588  -4.2592  -0.3104
 434  H41   H   HCR6  0   0.275  48.0773  -3.4382   1.3202
 434  H47   H   HCR5  0   0.328  47.6434  -3.9665  -4.9772
 434  H49   H   HCR6  0   0.287  49.8221   0.5955   0.3563
 434  H55   H   HCR6  0   0.288  53.4427   1.0478  -2.9562
 434  H57   H   HCR6  0   0.274  53.9981   0.6632  -0.5964
 434  H31   H   HCH3  0   0.260  59.4021  -0.2748   7.0023
 434  H32   H   HCH3  0   0.261  59.2633  -1.9684   6.5665
 434  H33A  H   HCH3  0   0.255  59.8902  -0.8104   5.3933

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
 434  C1   C2    single    1.506  0.020  1.506
 434  C1   O4    single    1.412  0.020  1.412
 434  C1   C8    single    1.566  0.020  1.566
 434  C1   H1    single    0.970  0.020  1.090
 434  C2   C49   aromatic  1.389  0.020  1.389
 434  C2   C57   aromatic  1.389  0.020  1.389
 434  O4   C5    single    1.383  0.020  1.383
 434  C5   C6    single    1.551  0.020  1.551
 434  C5   C10   single    1.534  0.020  1.534
 434  C5   C13   single    1.542  0.020  1.542
 434  C6   C8    single    1.538  0.020  1.538
 434  C6   C24   single    1.521  0.020  1.521
 434  C6   H6    single    0.970  0.020  1.090
 434  C8   C28   single    1.514  0.020  1.514
 434  C8   H8    single    0.970  0.020  1.090
 434  C10  C11   single    1.475  0.020  1.475
 434  C10  O12   double    1.200  0.020  1.200
 434  C11  C15   aromatic  1.385  0.020  1.385
 434  C11  C23   aromatic  1.391  0.020  1.391
 434  C13  O14   double    1.204  0.020  1.204
 434  C13  C23   single    1.467  0.020  1.467
 434  C15  C17   aromatic  1.391  0.020  1.391
 434  C15  H15   single    0.930  0.020  1.080
 434  C17  C19   aromatic  1.406  0.020  1.406
 434  C17  C3    single    1.497  0.020  1.497
 434  C19  C21   aromatic  1.383  0.020  1.383
 434  C19  H19   single    0.930  0.020  1.080
 434  C21  C23   aromatic  1.388  0.020  1.388
 434  C21  H21   single    0.930  0.020  1.080
 434  C24  O25   double    1.201  0.020  1.201
 434  C24  O26   single    1.325  0.020  1.325
 434  O26  H26   single    0.850  0.020  0.980
 434  C28  O29   double    1.214  0.020  1.214
 434  C28  N30   single    1.355  0.020  1.355
 434  N30  C31   single    1.400  0.020  1.400
 434  N30  H30   single    0.860  0.020  1.020
 434  C31  C33   aromatic  1.394  0.020  1.394
 434  C31  C41   aromatic  1.392  0.020  1.392
 434  C33  C35   aromatic  1.383  0.020  1.383
 434  C33  H33   single    0.930  0.020  1.080
 434  C35  C37   aromatic  1.394  0.020  1.394
 434  C35  H35   single    0.930  0.020  1.080
 434  C37  C38   single    1.465  0.020  1.465
 434  C37  C39   aromatic  1.395  0.020  1.395
 434  C38  N43   aromatic  1.364  0.020  1.364
 434  C38  C47   aromatic  1.371  0.020  1.371
 434  C39  C41   aromatic  1.383  0.020  1.383
 434  C39  H39   single    0.930  0.020  1.080
 434  C41  H41   single    0.930  0.020  1.080
 434  N43  N44   aromatic  1.264  0.020  1.264
 434  N44  S46   aromatic  1.678  0.020  1.678
 434  S46  C47   aromatic  1.682  0.020  1.682
 434  C47  H47   single    0.930  0.020  1.080
 434  C49  C51   aromatic  1.385  0.020  1.385
 434  C49  H49   single    0.930  0.020  1.080
 434  C51  C53   aromatic  1.389  0.020  1.389
 434  C51  CL1   single    1.721  0.020  1.721
 434  C53  C55   aromatic  1.387  0.020  1.387
 434  C53  CL2   single    1.722  0.020  1.722
 434  C55  C57   aromatic  1.385  0.020  1.385
 434  C55  H55   single    0.930  0.020  1.080
 434  C57  H57   single    0.930  0.020  1.080
 434  C3   H31   single    0.970  0.020  1.090
 434  C3   H32   single    0.970  0.020  1.090
 434  C3   H33A  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
 434  H1    C1   C8   107.60  3.000
 434  H1    C1   O4   109.70  3.000
 434  C8    C1   O4   105.63  3.000
 434  H1    C1   C2   108.19  3.000
 434  C8    C1   C2   115.01  3.000
 434  O4    C1   C2   110.59  3.000
 434  C57   C2   C49  119.26  3.000
 434  C57   C2   C1   122.63  3.000
 434  C49   C2   C1   118.08  3.000
 434  C5    O4   C1   111.31  3.000
 434  C13   C5   C10  101.36  3.000
 434  C13   C5   C6   106.41  3.000
 434  C10   C5   C6   115.68  3.000
 434  C13   C5   O4   114.30  3.000
 434  C10   C5   O4   112.04  3.000
 434  C6    C5   O4   107.08  3.000
 434  H6    C6   C24  107.49  3.000
 434  H6    C6   C8   108.86  3.000
 434  C24   C6   C8   115.88  3.000
 434  H6    C6   C5   110.87  3.000
 434  C24   C6   C5   113.78  3.000
 434  C8    C6   C5    99.79  3.000
 434  H8    C8   C28  109.03  3.000
 434  H8    C8   C6   107.00  3.000
 434  C28   C8   C6   116.26  3.000
 434  H8    C8   C1   107.41  3.000
 434  C28   C8   C1   111.73  3.000
 434  C6    C8   C1   104.97  3.000
 434  O12   C10  C11  127.16  3.000
 434  O12   C10  C5   126.44  3.000
 434  C11   C10  C5   106.23  3.000
 434  C23   C11  C15  121.43  3.000
 434  C23   C11  C10  109.64  3.000
 434  C15   C11  C10  128.84  3.000
 434  C23   C13  O14  128.26  3.000
 434  C23   C13  C5   106.63  3.000
 434  O14   C13  C5   125.12  3.000
 434  H15   C15  C17  120.61  3.000
 434  H15   C15  C11  120.73  3.000
 434  C17   C15  C11  118.66  3.000
 434  C3    C17  C19  119.60  3.000
 434  C3    C17  C15  121.12  3.000
 434  C19   C17  C15  119.27  3.000
 434  H19   C19  C21  119.19  3.000
 434  H19   C19  C17  118.66  3.000
 434  C21   C19  C17  122.15  3.000
 434  H21   C21  C23  121.34  3.000
 434  H21   C21  C19  120.87  3.000
 434  C23   C21  C19  117.79  3.000
 434  C21   C23  C13  129.69  3.000
 434  C21   C23  C11  120.68  3.000
 434  C13   C23  C11  109.60  3.000
 434  O26   C24  O25  123.96  3.000
 434  O26   C24  C6   110.42  3.000
 434  O25   C24  C6   125.48  3.000
 434  H26   O26  C24  109.95  3.000
 434  N30   C28  O29  124.08  3.000
 434  N30   C28  C8   112.97  3.000
 434  O29   C28  C8   122.84  3.000
 434  H30   N30  C31  115.88  3.000
 434  H30   N30  C28  117.31  3.000
 434  C31   N30  C28  126.79  3.000
 434  C41   C31  C33  119.11  3.000
 434  C41   C31  N30  118.15  3.000
 434  C33   C31  N30  122.66  3.000
 434  H33   C33  C35  118.98  3.000
 434  H33   C33  C31  121.18  3.000
 434  C35   C33  C31  119.83  3.000
 434  H35   C35  C37  120.43  3.000
 434  H35   C35  C33  118.01  3.000
 434  C37   C35  C33  121.56  3.000
 434  C39   C37  C38  120.76  3.000
 434  C39   C37  C35  118.12  3.000
 434  C38   C37  C35  121.11  3.000
 434  C47   C38  N43  112.20  3.000
 434  C47   C38  C37  127.77  3.000
 434  N43   C38  C37  120.04  3.000
 434  H39   C39  C41  119.02  3.000
 434  H39   C39  C37  120.24  3.000
 434  C41   C39  C37  120.75  3.000
 434  H41   C41  C39  119.45  3.000
 434  H41   C41  C31  119.90  3.000
 434  C39   C41  C31  120.64  3.000
 434  N44   N43  C38  115.32  3.000
 434  S46   N44  N43  111.50  3.000
 434  C47   S46  N44   92.45  3.000
 434  H47   C47  S46  122.77  3.000
 434  H47   C47  C38  128.70  3.000
 434  S46   C47  C38  108.53  3.000
 434  H49   C49  C51  119.06  3.000
 434  H49   C49  C2   120.29  3.000
 434  C51   C49  C2   120.65  3.000
 434  CL1   C51  C53  120.79  3.000
 434  CL1   C51  C49  119.39  3.000
 434  C53   C51  C49  119.82  3.000
 434  CL2   C53  C55  119.66  3.000
 434  CL2   C53  C51  120.69  3.000
 434  C55   C53  C51  119.65  3.000
 434  H55   C55  C57  120.11  3.000
 434  H55   C55  C53  119.50  3.000
 434  C57   C55  C53  120.38  3.000
 434  H57   C57  C55  119.25  3.000
 434  H57   C57  C2   120.56  3.000
 434  C55   C57  C2   120.19  3.000
 434  H33A  C3   H32  108.07  3.000
 434  H33A  C3   H31  108.19  3.000
 434  H32   C3   H31  107.06  3.000
 434  H33A  C3   C17  111.71  3.000
 434  H32   C3   C17  110.64  3.000
 434  H31   C3   C17  111.00  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
 434  CONST_01  C53  C51  C49  C2     0.00   0.0  0
 434  CONST_02  C53  C55  C57  C2     0.00   0.0  0
 434  CONST_03  C19  C17  C15  C11    0.00   0.0  0
 434  CONST_04  C19  C21  C23  C11    0.00   0.0  0
 434  CONST_05  C21  C23  C11  C15    0.00   0.0  0
 434  CONST_06  C21  C19  C17  C15    0.00   0.0  0
 434  CONST_07  C23  C11  C15  C17    0.00   0.0  0
 434  CONST_08  C23  C21  C19  C17    0.00   0.0  0
 434  CONST_09  C37  C35  C33  C31    0.00   0.0  0
 434  CONST_10  C37  C39  C41  C31    0.00   0.0  0
 434  CONST_11  C39  C41  C31  C33    0.00   0.0  0
 434  CONST_12  C38  C37  C35  C33  180.00   0.0  0
 434  CONST_13  C39  C37  C35  C33    0.00   0.0  0
 434  CONST_14  C41  C31  C33  C35    0.00   0.0  0
 434  CONST_15  N43  C38  C37  C35  180.00   0.0  0
 434  CONST_16  C47  C38  C37  C35    0.00   0.0  0
 434  CONST_17  C41  C39  C37  C35    0.00   0.0  0
 434  CONST_18  N44  N43  C38  C37  180.00   0.0  0
 434  CONST_19  S46  C47  C38  C37  180.00   0.0  0
 434  CONST_20  C41  C39  C37  C38  180.00   0.0  0
 434  CONST_21  S46  N44  N43  C38    0.00   0.0  0
 434  CONST_22  N44  S46  C47  C38    0.00   0.0  0
 434  CONST_23  N43  C38  C37  C39    0.00   0.0  0
 434  CONST_24  C47  C38  C37  C39  180.00   0.0  0
 434  CONST_25  S46  C47  C38  N43    0.00   0.0  0
 434  CONST_26  C47  S46  N44  N43    0.00   0.0  0
 434  CONST_27  C47  C38  N43  N44    0.00   0.0  0
 434  CONST_28  C55  C57  C2   C49    0.00   0.0  0
 434  CONST_29  C55  C53  C51  C49    0.00   0.0  0
 434  CONST_30  C57  C2   C49  C51    0.00   0.0  0
 434  CONST_31  C57  C55  C53  C51    0.00   0.0  0
 434  CONST_32  C51  C49  C2   C1   180.00   0.0  0
 434  CONST_33  C55  C57  C2   C1   180.00   0.0  0
 434  CONST_34  CL1  C51  C49  C2   180.00   0.0  0
 434  CONST_35  C3   C17  C15  C11  180.00   0.0  0
 434  CONST_36  C3   C17  C19  C21  180.00   0.0  0
 434  CONST_37  C35  C33  C31  N30  180.00   0.0  0
 434  CONST_38  C39  C41  C31  N30  180.00   0.0  0
 434  CONST_39  CL2  C53  C51  C49  180.00   0.0  0
 434  CONST_40  CL1  C51  C53  C55  180.00   0.0  0
 434  CONST_41  CL2  C53  C55  C57  180.00   0.0  0
 434  CONST_42  H49  C49  C2   C1     0.00   0.0  0
 434  CONST_43  H57  C57  C2   C1     0.00   0.0  0
 434  CONST_44  H55  C55  C57  C2   180.00   0.0  0
 434  CONST_45  H15  C15  C11  C10    0.00   0.0  0
 434  CONST_46  H21  C21  C23  C11  180.00   0.0  0
 434  CONST_47  H19  C19  C17  C15  180.00   0.0  0
 434  CONST_48  H35  C35  C33  C31  180.00   0.0  0
 434  CONST_49  H39  C39  C41  C31  180.00   0.0  0
 434  CONST_50  H41  C41  C31  C33  180.00   0.0  0
 434  CONST_51  H33  C33  C35  C37  180.00   0.0  0
 434  CONST_52  H47  C47  C38  C37    0.00   0.0  0
 434  CONST_53  C31  N30  C28  C8   180.00   0.0  0
 434  CONST_57  C31  N30  C28  O29    0.00   0.0  0
 434  CONST_58  H26  O26  C24  C6   180.00   0.0  0
 434  Var_01    C15  C11  C10  C5   166.14  30.0  1
 434  Var_02    C11  C23  C13  C5    14.57  30.0  1
 434  Var_03    H31  C3   C17  C15  122.90  30.0  2

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
 434  chir_01  C1  C2   O4   C8   positiv
 434  chir_02  C5  C13  C10  C6   negativ
 434  chir_03  C6  C5   C8   C24  negativ
 434  chir_04  C8  C1   C6   C28  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
 434  plan-1  C6   0.020
 434  plan-1  C24  0.020
 434  plan-1  O25  0.020
 434  plan-1  O26  0.020
 434  plan-1  H26  0.020
 434  plan-2  C37  0.020
 434  plan-2  C38  0.020
 434  plan-2  N43  0.020
 434  plan-2  N44  0.020
 434  plan-2  S46  0.020
 434  plan-2  C47  0.020
 434  plan-2  H47  0.020
 434  plan-3  C10  0.020
 434  plan-3  C11  0.020
 434  plan-3  C13  0.020
 434  plan-3  C15  0.020
 434  plan-3  C17  0.020
 434  plan-3  C19  0.020
 434  plan-3  C21  0.020
 434  plan-3  C23  0.020
 434  plan-3  C3   0.020
 434  plan-3  H15  0.020
 434  plan-3  H19  0.020
 434  plan-3  H21  0.020
 434  plan-4  C1   0.020
 434  plan-4  C2   0.020
 434  plan-4  C49  0.020
 434  plan-4  C51  0.020
 434  plan-4  C53  0.020
 434  plan-4  C55  0.020
 434  plan-4  C57  0.020
 434  plan-4  CL1  0.020
 434  plan-4  CL2  0.020
 434  plan-4  H49  0.020
 434  plan-4  H55  0.020
 434  plan-4  H57  0.020
 434  plan-5  N30  0.020
 434  plan-5  C31  0.020
 434  plan-5  C33  0.020
 434  plan-5  C35  0.020
 434  plan-5  C37  0.020
 434  plan-5  C38  0.020
 434  plan-5  C39  0.020
 434  plan-5  C41  0.020
 434  plan-5  H33  0.020
 434  plan-5  H35  0.020
 434  plan-5  H39  0.020
 434  plan-5  H41  0.020
 434  plan-6  C8   0.020
 434  plan-6  C28  0.020
 434  plan-6  O29  0.020
 434  plan-6  N30  0.020
 434  plan-6  C31  0.020
 434  plan-6  H30  0.020
 434  plan-7  C5   0.020
 434  plan-7  C10  0.020
 434  plan-7  C11  0.020
 434  plan-7  O12  0.020
 434  plan-8  C5   0.020
 434  plan-8  C13  0.020
 434  plan-8  O14  0.020
 434  plan-8  C23  0.020

