# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:42:08 2022
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc23
#
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
 UST  UST  4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde  ligand  33  20  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UST
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
 UST  C02  C  C1    0   0.125  19.5806  21.7462   4.0131
 UST  C03  C  CR6   0  -0.003  18.9945  21.9792   2.6766
 UST  C04  C  CR16  0  -0.262  19.7635  21.7102   1.5499
 UST  C05  C  CR16  0  -0.224  19.2384  21.9025   0.2818
 UST  C06  C  CR6   0  -0.193  17.9368  22.3692   0.1629
 UST  C10  C  CH2   0  -0.343  17.1185  19.8119  -1.5889
 UST  C11  C  CH2   0  -0.500  16.7171  19.1286  -0.2770
 UST  C12  C  CR56  0   0.074  15.3822  19.7540   0.0060
 UST  C13  C  CR56  0   0.291  15.2080  20.8782  -0.7938
 UST  C14  C  CR16  0  -0.261  14.0434  21.6265  -0.7637
 UST  C15  C  CR16  0  -0.271  13.0509  21.2402   0.1304
 UST  C16  C  CR16  0  -0.243  13.2182  20.1293   0.9489
 UST  C17  C  CR16  0  -0.335  14.3853  19.3737   0.8855
 UST  C19  C  CR16  0  -0.210  17.1596  22.6623   1.2812
 UST  C20  C  CR16  0  -0.251  17.6940  22.4618   2.5396
 UST  N09  N  NR5   0  -0.643  16.3408  21.0764  -1.6324
 UST  O08  O  OS    0  -0.628  16.2239  23.5696  -1.4231
 UST  O18  O  OS    0  -0.632  18.2449  22.4798  -2.4475
 UST  S07  S  S     0   1.352  17.1968  22.4955  -1.4465
 UST  H1   H  H     0   0.208  20.6167  21.3657   4.0020
 UST  H4   H  HCR6  0   0.285  20.7784  21.3475   1.6604
 UST  H5   H  HCR6  0   0.295  19.8402  21.6915  -0.5913
 UST  H7   H  HCH2  0   0.279  18.1877  19.9891  -1.6805
 UST  H8   H  HCH2  0   0.277  16.6616  18.0471  -0.3956
 UST  H9   H  HCH2  0   0.267  17.4269  19.3325   0.5295
 UST  H10  H  HCR6  0   0.267  13.8994  22.4769  -1.4133
 UST  H11  H  HCR6  0   0.260  12.1317  21.8092   0.1767
 UST  H12  H  HCR6  0   0.258  12.4288  19.8424   1.6311
 UST  H13  H  HCR6  0   0.256  14.5081  18.5004   1.5137
 UST  H14  H  HCR6  0   0.296  16.1542  23.0469   1.1795
 UST  H15  H  HCR6  0   0.281  17.0991  22.6825   3.4159
 UST  O1   O  O     0  -0.359  18.9955  21.9439   5.0489
 UST  H6   H  HCH2  0   0.286  16.8117  19.2158  -2.4479

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
 UST  O18  S07  double    1.449  0.020  1.449
 UST  C10  N09  single    1.485  0.020  1.485
 UST  C10  C11  single    1.533  0.020  1.533
 UST  N09  S07  single    1.668  0.020  1.668
 UST  N09  C13  single    1.423  0.020  1.423
 UST  O08  S07  double    1.449  0.020  1.449
 UST  S07  C06  single    1.776  0.020  1.776
 UST  C14  C13  aromatic  1.385  0.020  1.385
 UST  C14  C15  aromatic  1.391  0.020  1.391
 UST  C13  C12  aromatic  1.391  0.020  1.391
 UST  C11  C12  single    1.501  0.020  1.501
 UST  C15  C16  aromatic  1.390  0.020  1.390
 UST  C12  C17  aromatic  1.383  0.020  1.383
 UST  C06  C05  aromatic  1.388  0.020  1.388
 UST  C06  C19  aromatic  1.393  0.020  1.393
 UST  C05  C04  aromatic  1.386  0.020  1.386
 UST  C16  C17  aromatic  1.392  0.020  1.392
 UST  C19  C20  aromatic  1.382  0.020  1.382
 UST  C04  C03  aromatic  1.390  0.020  1.390
 UST  C20  C03  aromatic  1.394  0.020  1.394
 UST  C03  C02  single    1.478  0.020  1.478
 UST  C02  H1   single    0.930  0.020  1.080
 UST  C04  H4   single    0.930  0.020  1.080
 UST  C05  H5   single    0.930  0.020  1.080
 UST  C10  H6   single    0.970  0.020  1.090
 UST  C10  H7   single    0.970  0.020  1.090
 UST  C11  H8   single    0.970  0.020  1.090
 UST  C11  H9   single    0.970  0.020  1.090
 UST  C14  H10  single    0.930  0.020  1.080
 UST  C15  H11  single    0.930  0.020  1.080
 UST  C16  H12  single    0.930  0.020  1.080
 UST  C17  H13  single    0.930  0.020  1.080
 UST  C19  H14  single    0.930  0.020  1.080
 UST  C20  H15  single    0.930  0.020  1.080
 UST  C02  O1   double    1.206  0.020  1.206

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
 UST  O1   C02  H1   121.37  3.000
 UST  O1   C02  C03  123.95  3.000
 UST  H1   C02  C03  114.68  3.000
 UST  C20  C03  C04  120.22  3.000
 UST  C20  C03  C02  120.90  3.000
 UST  C04  C03  C02  118.88  3.000
 UST  H4   C04  C05  119.64  3.000
 UST  H4   C04  C03  120.02  3.000
 UST  C05  C04  C03  120.34  3.000
 UST  H5   C05  C06  121.23  3.000
 UST  H5   C05  C04  120.06  3.000
 UST  C06  C05  C04  118.71  3.000
 UST  S07  C06  C19  118.69  3.000
 UST  C19  C06  C05  121.68  3.000
 UST  S07  C06  C05  119.50  3.000
 UST  H7   C10  H6   107.43  3.000
 UST  H7   C10  N09  111.94  3.000
 UST  H6   C10  N09  107.17  3.000
 UST  H7   C10  C11  113.71  3.000
 UST  H6   C10  C11  110.93  3.000
 UST  N09  C10  C11  105.52  3.000
 UST  H9   C11  H8   107.36  3.000
 UST  H9   C11  C12  111.14  3.000
 UST  H8   C11  C12  112.88  3.000
 UST  H9   C11  C10  112.22  3.000
 UST  H8   C11  C10  111.27  3.000
 UST  C12  C11  C10  102.04  3.000
 UST  C17  C12  C13  119.86  3.000
 UST  C17  C12  C11  130.28  3.000
 UST  C13  C12  C11  109.87  3.000
 UST  N09  C13  C14  127.37  3.000
 UST  C14  C13  C12  121.99  3.000
 UST  N09  C13  C12  110.59  3.000
 UST  H10  C14  C15  120.69  3.000
 UST  H10  C14  C13  121.65  3.000
 UST  C15  C14  C13  117.65  3.000
 UST  H11  C15  C16  119.82  3.000
 UST  H11  C15  C14  119.19  3.000
 UST  C16  C15  C14  120.98  3.000
 UST  H12  C16  C17  119.77  3.000
 UST  H12  C16  C15  119.69  3.000
 UST  C17  C16  C15  120.53  3.000
 UST  H13  C17  C16  120.43  3.000
 UST  H13  C17  C12  120.61  3.000
 UST  C16  C17  C12  118.96  3.000
 UST  H14  C19  C20  119.79  3.000
 UST  H14  C19  C06  121.21  3.000
 UST  C20  C19  C06  119.00  3.000
 UST  H15  C20  C19  119.69  3.000
 UST  H15  C20  C03  120.27  3.000
 UST  C19  C20  C03  120.04  3.000
 UST  S07  N09  C13  117.47  3.000
 UST  C13  N09  C10  106.32  3.000
 UST  S07  N09  C10  116.90  3.000
 UST  O18  S07  O08  120.30  3.000
 UST  O08  S07  N09  106.73  3.000
 UST  O18  S07  N09  106.56  3.000
 UST  O08  S07  C06  108.53  3.000
 UST  N09  S07  C06  104.73  3.000
 UST  O18  S07  C06  108.89  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
 UST  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 UST  CONST_02  C06  C19  C20  C03     0.00   0.0  0
 UST  CONST_03  C19  C06  C05  C04     0.00   0.0  0
 UST  CONST_04  C19  C20  C03  C04     0.00   0.0  0
 UST  CONST_05  C20  C19  C06  C05     0.00   0.0  0
 UST  CONST_06  C20  C03  C04  C05     0.00   0.0  0
 UST  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 UST  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 UST  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 UST  CONST_10  C16  C17  C12  C13     0.00   0.0  0
 UST  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 UST  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 UST  CONST_13  C05  C04  C03  C02   180.00   0.0  0
 UST  CONST_14  C19  C20  C03  C02   180.00   0.0  0
 UST  CONST_15  S07  C06  C05  C04   180.00   0.0  0
 UST  CONST_16  S07  C06  C19  C20   180.00   0.0  0
 UST  CONST_17  H5   C05  C04  C03   180.00   0.0  0
 UST  CONST_18  H14  C19  C20  C03   180.00   0.0  0
 UST  CONST_19  H15  C20  C03  C04   180.00   0.0  0
 UST  CONST_20  H4   C04  C05  C06   180.00   0.0  0
 UST  CONST_21  H13  C17  C12  C11     0.00   0.0  0
 UST  CONST_22  H10  C14  C13  C12   180.00   0.0  0
 UST  CONST_23  H12  C16  C17  C12   180.00   0.0  0
 UST  CONST_24  H11  C15  C14  C13   180.00   0.0  0
 UST  Var_01    C14  C13  N09  C10  -163.01  30.0  1
 UST  Var_02    C13  C12  C11  C10   -14.45  30.0  1
 UST  Var_03    C13  N09  C10  C11   -23.20  30.0  1
 UST  Var_04    N09  C10  C11  C12    22.49  30.0  1
 UST  Var_05    N09  S07  C06  C05    95.42  30.0  1
 UST  Var_06    C10  N09  S07  C06   -60.83  30.0  2
 UST  Var_07    O1   C02  C03  C04  -179.75  30.0  2

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
 UST  plan-1  C02  0.020
 UST  plan-1  C03  0.020
 UST  plan-1  C04  0.020
 UST  plan-1  C05  0.020
 UST  plan-1  C06  0.020
 UST  plan-1  C19  0.020
 UST  plan-1  C20  0.020
 UST  plan-1  S07  0.020
 UST  plan-1  H4   0.020
 UST  plan-1  H5   0.020
 UST  plan-1  H14  0.020
 UST  plan-1  H15  0.020
 UST  plan-2  C11  0.020
 UST  plan-2  C12  0.020
 UST  plan-2  C13  0.020
 UST  plan-2  C14  0.020
 UST  plan-2  C15  0.020
 UST  plan-2  C16  0.020
 UST  plan-2  C17  0.020
 UST  plan-2  N09  0.020
 UST  plan-2  H10  0.020
 UST  plan-2  H11  0.020
 UST  plan-2  H12  0.020
 UST  plan-2  H13  0.020
 UST  plan-3  C02  0.020
 UST  plan-3  C03  0.020
 UST  plan-3  H1   0.020
 UST  plan-3  O1   0.020

