# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:09:41 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: [(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@@H]1CCc2n(CC(O)=O)c3ccccc3c2C1)[S](=O)(=O)c4ccc(F)cc4
#
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
 FT4  FT4  '[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid'  ligand  50  29  .  2022-07-25  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_FT4
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
 FT4  C1   C  CH3   0  -0.557   2.2098   1.8505   2.3019
 FT4  N2   N  N     0  -0.572   1.7990   1.9913   0.9099
 FT4  C3   C  CH1   0  -0.111   0.4527   1.5224   0.5470
 FT4  C5   C  CH2   0  -0.436  -0.5959   2.5154   1.0557
 FT4  C6   C  CH2   0  -0.526  -1.9885   2.2007   0.5057
 FT4  C7   C  CR5   0   0.341  -2.2338   0.7360   0.5733
 FT4  C8   C  CR5   0  -0.021  -1.2827  -0.2128   0.7999
 FT4  C9   C  CH2   0  -0.513   0.1560   0.1005   1.0376
 FT4  C10  C  CR56  0   0.049  -1.9381  -1.4818   0.7429
 FT4  C11  C  CR16  0  -0.381  -1.5062  -2.8034   0.8803
 FT4  C12  C  CR16  0  -0.269  -2.4273  -3.8260   0.7432
 FT4  C13  C  CR16  0  -0.284  -3.7755  -3.5497   0.4748
 FT4  C14  C  CR16  0  -0.317  -4.2320  -2.2485   0.3408
 FT4  C15  C  CR56  0   0.352  -3.3007  -1.2232   0.4770
 FT4  N16  N  NR5   0  -0.592  -3.4611   0.1378   0.3995
 FT4  C17  C  CH2   0  -0.473  -4.6611   0.8027   0.0049
 FT4  C18  C  C     0   0.544  -4.7378   0.9975  -1.4962
 FT4  O19  O  OH1   0  -0.587  -5.8718   1.5882  -1.8382
 FT4  O20  O  O     0  -0.424  -3.8814   0.6599  -2.2686
 FT4  S21  S  S     0   1.375   2.9824   1.9093  -0.2336
 FT4  O22  O  OS    0  -0.649   2.4168   2.3796  -1.4874
 FT4  O23  O  OS    0  -0.652   4.1515   2.5733   0.3191
 FT4  C24  C  CR6   0  -0.205   3.3794   0.1948  -0.4350
 FT4  C25  C  CR16  0  -0.223   2.7952  -0.5281  -1.4679
 FT4  C26  C  CR16  0  -0.398   3.0333  -1.8883  -1.5715
 FT4  C27  C  CR6   0   0.550   3.8528  -2.4910  -0.6352
 FT4  C29  C  CR16  0  -0.400   4.4521  -1.7851   0.3921
 FT4  C30  C  CR16  0  -0.220   4.2139  -0.4245   0.4894
 FT4  F28  F  F     0  -0.302   4.0782  -3.8044  -0.7302
 FT4  H1   H  HCH3  0   0.242   2.5139   0.8344   2.5658
 FT4  H2   H  HCH3  0   0.277   3.0220   2.5336   2.5298
 FT4  H3   H  HCH3  0   0.272   1.3701   2.1263   2.9358
 FT4  H4   H  HCH1  0   0.278   0.3887   1.5228  -0.5435
 FT4  H5   H  HCH2  0   0.241  -0.6310   2.4950   2.1483
 FT4  H6   H  HCH2  0   0.258  -0.3078   3.5245   0.7601
 FT4  H7   H  HCH2  0   0.267  -2.7361   2.7566   1.0776
 FT4  H8   H  HCH2  0   0.261  -2.0762   2.5482  -0.5294
 FT4  H9   H  HCH2  0   0.244   0.7933  -0.6195   0.5174
 FT4  H10  H  HCH2  0   0.251   0.3942   0.0052   2.1021
 FT4  H11  H  HCR6  0   0.238  -0.4662  -3.0243   1.0885
 FT4  H12  H  HCR6  0   0.246  -2.1070  -4.8550   0.8434
 FT4  H13  H  HCR6  0   0.250  -4.4758  -4.3681   0.3707
 FT4  H14  H  HCR6  0   0.262  -5.2763  -2.0519   0.1322
 FT4  H15  H  HCH2  0   0.321  -5.5308   0.2341   0.3402
 FT4  H16  H  HCH2  0   0.319  -4.7406   1.7745   0.4972
 FT4  H17  H  HOH1  0   0.488  -5.9118   1.7125  -2.7987
 FT4  H18  H  HCR6  0   0.296   2.1565  -0.0443  -2.1937
 FT4  H19  H  HCR6  0   0.297   2.5878  -2.4677  -2.3686
 FT4  H20  H  HCR6  0   0.297   5.0978  -2.2861   1.1006
 FT4  H21  H  HCR6  0   0.297   4.6882   0.1400   1.2805

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
 FT4  O22  S21  double    1.454  0.020  1.454
 FT4  O23  S21  double    1.454  0.020  1.454
 FT4  C30  C29  aromatic  1.385  0.020  1.385
 FT4  C30  C24  aromatic  1.391  0.020  1.391
 FT4  C29  C27  aromatic  1.383  0.020  1.383
 FT4  S21  C24  single    1.771  0.020  1.771
 FT4  S21  N2   single    1.648  0.020  1.648
 FT4  C24  C25  aromatic  1.389  0.020  1.389
 FT4  C27  F28  single    1.336  0.020  1.336
 FT4  C27  C26  aromatic  1.383  0.020  1.383
 FT4  C25  C26  aromatic  1.385  0.020  1.385
 FT4  N2   C1   single    1.458  0.020  1.458
 FT4  N2   C3   single    1.471  0.020  1.471
 FT4  C3   C5   single    1.531  0.020  1.531
 FT4  C3   C9   single    1.533  0.020  1.533
 FT4  C5   C6   single    1.530  0.020  1.530
 FT4  C9   C8   single    1.491  0.020  1.491
 FT4  C6   C7   single    1.487  0.020  1.487
 FT4  C8   C7   aromatic  1.362  0.020  1.362
 FT4  C8   C10  aromatic  1.429  0.020  1.429
 FT4  C7   N16  aromatic  1.376  0.020  1.376
 FT4  C10  C11  aromatic  1.397  0.020  1.397
 FT4  C10  C15  aromatic  1.412  0.020  1.412
 FT4  N16  C17  single    1.428  0.020  1.428
 FT4  N16  C15  aromatic  1.373  0.020  1.373
 FT4  O20  C18  double    1.202  0.020  1.202
 FT4  C11  C12  aromatic  1.383  0.020  1.383
 FT4  C18  C17  single    1.516  0.020  1.516
 FT4  C18  O19  single    1.324  0.020  1.324
 FT4  C15  C14  aromatic  1.392  0.020  1.392
 FT4  C12  C13  aromatic  1.402  0.020  1.402
 FT4  C14  C13  aromatic  1.385  0.020  1.385
 FT4  C1   H1   single    0.970  0.020  1.090
 FT4  C1   H2   single    0.970  0.020  1.090
 FT4  C1   H3   single    0.970  0.020  1.090
 FT4  C3   H4   single    0.970  0.020  1.090
 FT4  C5   H5   single    0.970  0.020  1.090
 FT4  C5   H6   single    0.970  0.020  1.090
 FT4  C6   H7   single    0.970  0.020  1.090
 FT4  C6   H8   single    0.970  0.020  1.090
 FT4  C9   H9   single    0.970  0.020  1.090
 FT4  C9   H10  single    0.970  0.020  1.090
 FT4  C11  H11  single    0.930  0.020  1.080
 FT4  C12  H12  single    0.930  0.020  1.080
 FT4  C13  H13  single    0.930  0.020  1.080
 FT4  C14  H14  single    0.930  0.020  1.080
 FT4  C17  H15  single    0.970  0.020  1.090
 FT4  C17  H16  single    0.970  0.020  1.090
 FT4  O19  H17  single    0.850  0.020  0.980
 FT4  C25  H18  single    0.930  0.020  1.080
 FT4  C26  H19  single    0.930  0.020  1.080
 FT4  C29  H20  single    0.930  0.020  1.080
 FT4  C30  H21  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
 FT4  H3   C1   H2   107.20  3.000
 FT4  H3   C1   H1   108.05  3.000
 FT4  H2   C1   H1   109.04  3.000
 FT4  H3   C1   N2   108.33  3.000
 FT4  H2   C1   N2   110.51  3.000
 FT4  H1   C1   N2   113.49  3.000
 FT4  S21  N2   C3   118.05  3.000
 FT4  C3   N2   C1   117.55  3.000
 FT4  S21  N2   C1   117.09  3.000
 FT4  H4   C3   C9   107.97  3.000
 FT4  H4   C3   C5   106.94  3.000
 FT4  C9   C3   C5   111.26  3.000
 FT4  H4   C3   N2   107.45  3.000
 FT4  C9   C3   N2   113.19  3.000
 FT4  C5   C3   N2   109.76  3.000
 FT4  H6   C5   H5   107.26  3.000
 FT4  H6   C5   C6   109.48  3.000
 FT4  H5   C5   C6   109.03  3.000
 FT4  H6   C5   C3   109.22  3.000
 FT4  H5   C5   C3   109.99  3.000
 FT4  C6   C5   C3   111.75  3.000
 FT4  H8   C6   H7   106.16  3.000
 FT4  H8   C6   C7   110.01  3.000
 FT4  H7   C6   C7   111.37  3.000
 FT4  H8   C6   C5   110.32  3.000
 FT4  H7   C6   C5   109.26  3.000
 FT4  C7   C6   C5   109.66  3.000
 FT4  N16  C7   C8   109.92  3.000
 FT4  N16  C7   C6   124.72  3.000
 FT4  C8   C7   C6   125.35  3.000
 FT4  C10  C8   C9   129.43  3.000
 FT4  C10  C8   C7   106.95  3.000
 FT4  C9   C8   C7   123.62  3.000
 FT4  H10  C9   H9   106.17  3.000
 FT4  H10  C9   C8   110.27  3.000
 FT4  H9   C9   C8   110.37  3.000
 FT4  H10  C9   C3   110.47  3.000
 FT4  H9   C9   C3   110.22  3.000
 FT4  C8   C9   C3   109.30  3.000
 FT4  C15  C10  C11  119.34  3.000
 FT4  C15  C10  C8   106.70  3.000
 FT4  C11  C10  C8   133.96  3.000
 FT4  H11  C11  C12  120.50  3.000
 FT4  H11  C11  C10  120.57  3.000
 FT4  C12  C11  C10  118.93  3.000
 FT4  H12  C12  C13  119.31  3.000
 FT4  H12  C12  C11  119.78  3.000
 FT4  C13  C12  C11  120.91  3.000
 FT4  H13  C13  C14  119.19  3.000
 FT4  H13  C13  C12  119.45  3.000
 FT4  C14  C13  C12  121.36  3.000
 FT4  H14  C14  C15  122.04  3.000
 FT4  H14  C14  C13  120.45  3.000
 FT4  C15  C14  C13  117.51  3.000
 FT4  N16  C15  C14  130.29  3.000
 FT4  C14  C15  C10  121.95  3.000
 FT4  N16  C15  C10  107.75  3.000
 FT4  C17  N16  C15  125.15  3.000
 FT4  C15  N16  C7   108.64  3.000
 FT4  C17  N16  C7   125.59  3.000
 FT4  H16  C17  H15  105.48  3.000
 FT4  H16  C17  C18  109.17  3.000
 FT4  H15  C17  C18  109.31  3.000
 FT4  H16  C17  N16  110.55  3.000
 FT4  H15  C17  N16  110.01  3.000
 FT4  C18  C17  N16  112.10  3.000
 FT4  O20  C18  O19  124.75  3.000
 FT4  O19  C18  C17  110.89  3.000
 FT4  O20  C18  C17  124.36  3.000
 FT4  H17  O19  C18  110.40  3.000
 FT4  C24  S21  O23  107.76  3.000
 FT4  C24  S21  O22  107.59  3.000
 FT4  O23  S21  O22  119.54  3.000
 FT4  C24  S21  N2   106.74  3.000
 FT4  O23  S21  N2   106.92  3.000
 FT4  O22  S21  N2   107.64  3.000
 FT4  C30  C24  C25  120.97  3.000
 FT4  C25  C24  S21  119.59  3.000
 FT4  C30  C24  S21  119.33  3.000
 FT4  H18  C25  C26  119.40  3.000
 FT4  H18  C25  C24  120.97  3.000
 FT4  C26  C25  C24  119.63  3.000
 FT4  H19  C26  C27  120.65  3.000
 FT4  H19  C26  C25  120.70  3.000
 FT4  C27  C26  C25  118.65  3.000
 FT4  F28  C27  C29  118.78  3.000
 FT4  F28  C27  C26  118.71  3.000
 FT4  C29  C27  C26  122.50  3.000
 FT4  H20  C29  C30  120.79  3.000
 FT4  H20  C29  C27  120.58  3.000
 FT4  C30  C29  C27  118.63  3.000
 FT4  H21  C30  C29  119.26  3.000
 FT4  H21  C30  C24  121.13  3.000
 FT4  C29  C30  C24  119.61  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
 FT4  CONST_01  C11  C10  C8   C7   180.00   0.0  0
 FT4  CONST_02  C15  C10  C8   C7     0.00   0.0  0
 FT4  CONST_03  C10  C15  N16  C7     0.00   0.0  0
 FT4  CONST_04  C14  C15  N16  C7   180.00   0.0  0
 FT4  CONST_05  C15  N16  C7   C8     0.00   0.0  0
 FT4  CONST_06  C12  C11  C10  C8   180.00   0.0  0
 FT4  CONST_07  N16  C15  C10  C8     0.00   0.0  0
 FT4  CONST_08  C14  C15  C10  C8   180.00   0.0  0
 FT4  CONST_09  N16  C7   C8   C10    0.00   0.0  0
 FT4  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 FT4  CONST_11  C13  C14  C15  C10    0.00   0.0  0
 FT4  CONST_12  N16  C15  C10  C11  180.00   0.0  0
 FT4  CONST_13  C14  C15  C10  C11    0.00   0.0  0
 FT4  CONST_14  C14  C13  C12  C11    0.00   0.0  0
 FT4  CONST_15  C15  C10  C11  C12    0.00   0.0  0
 FT4  CONST_16  C15  C14  C13  C12    0.00   0.0  0
 FT4  CONST_17  N16  C15  C14  C13  180.00   0.0  0
 FT4  CONST_18  C27  C29  C30  C24    0.00   0.0  0
 FT4  CONST_19  C27  C26  C25  C24    0.00   0.0  0
 FT4  CONST_20  C29  C30  C24  C25    0.00   0.0  0
 FT4  CONST_21  C29  C27  C26  C25    0.00   0.0  0
 FT4  CONST_22  C30  C29  C27  C26    0.00   0.0  0
 FT4  CONST_23  C30  C24  C25  C26    0.00   0.0  0
 FT4  CONST_24  C17  N16  C7   C6     0.00   0.0  0
 FT4  CONST_25  C17  N16  C7   C8   180.00   0.0  0
 FT4  CONST_26  C17  N16  C15  C10  180.00   0.0  0
 FT4  CONST_27  C17  N16  C15  C14    0.00   0.0  0
 FT4  CONST_28  C29  C30  C24  S21  180.00   0.0  0
 FT4  CONST_29  C26  C25  C24  S21  180.00   0.0  0
 FT4  CONST_30  F28  C27  C26  C25  180.00   0.0  0
 FT4  CONST_31  F28  C27  C29  C30  180.00   0.0  0
 FT4  CONST_32  H11  C11  C10  C8     0.00   0.0  0
 FT4  CONST_33  H12  C12  C11  C10  180.00   0.0  0
 FT4  CONST_34  H14  C14  C15  C10  180.00   0.0  0
 FT4  CONST_35  H13  C13  C12  C11  180.00   0.0  0
 FT4  CONST_36  H20  C29  C30  C24  180.00   0.0  0
 FT4  CONST_37  H19  C26  C25  C24  180.00   0.0  0
 FT4  CONST_38  H21  C30  C24  C25  180.00   0.0  0
 FT4  CONST_39  H18  C25  C26  C27  180.00   0.0  0
 FT4  CONST_40  H17  O19  C18  C17  180.00   0.0  0
 FT4  Var_01    C7   C6   C5   C3    43.40  30.0  1
 FT4  Var_02    C7   C8   C9   C3   -18.13  30.0  1
 FT4  Var_03    C8   C7   C6   C5   -13.58  30.0  1
 FT4  Var_04    C30  C24  S21  N2   -79.70  30.0  2
 FT4  Var_05    C24  S21  N2   C3   -71.59  30.0  1
 FT4  Var_06    C18  C17  N16  C7    82.02  30.0  2
 FT4  Var_07    O20  C18  C17  N16   -1.44  30.0  1
 FT4  Var_08    H1   C1   N2   C3    78.18  30.0  3

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
 FT4  chir_01  C3  N2  C5  C9  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
 FT4  plan-1  S21  0.020
 FT4  plan-1  C24  0.020
 FT4  plan-1  C25  0.020
 FT4  plan-1  C26  0.020
 FT4  plan-1  C27  0.020
 FT4  plan-1  C29  0.020
 FT4  plan-1  C30  0.020
 FT4  plan-1  F28  0.020
 FT4  plan-1  H18  0.020
 FT4  plan-1  H19  0.020
 FT4  plan-1  H20  0.020
 FT4  plan-1  H21  0.020
 FT4  plan-2  C6   0.020
 FT4  plan-2  C7   0.020
 FT4  plan-2  C8   0.020
 FT4  plan-2  C9   0.020
 FT4  plan-2  C10  0.020
 FT4  plan-2  C11  0.020
 FT4  plan-2  C12  0.020
 FT4  plan-2  C13  0.020
 FT4  plan-2  C14  0.020
 FT4  plan-2  C15  0.020
 FT4  plan-2  N16  0.020
 FT4  plan-2  C17  0.020
 FT4  plan-2  H11  0.020
 FT4  plan-2  H12  0.020
 FT4  plan-2  H13  0.020
 FT4  plan-2  H14  0.020
 FT4  plan-3  C17  0.020
 FT4  plan-3  C18  0.020
 FT4  plan-3  O19  0.020
 FT4  plan-3  O20  0.020
 FT4  plan-3  H17  0.020

