# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 13:39:52 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 2'-(propan-2-yl)biphenyl-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccccc1c2ccc(cc2)[S](N)(=O)=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
 5CX  5CX  2'-(propan-2-yl)biphenyl-4-sulfonamide  ligand  36  19  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5CX
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
 5CX  S1   S  S     0   1.364  -3.9510  -0.1533   0.1068
 5CX  N1   N  NC2   0  -0.879  -4.3145   1.1235  -0.8612
 5CX  O2   O  OS    0  -0.658  -4.3667   0.2196   1.4485
 5CX  O3   O  OS    0  -0.657  -4.5197  -1.3278  -0.5325
 5CX  C4   C  CR6   0  -0.219  -2.1865  -0.3304   0.1128
 5CX  C5   C  CR16  0  -0.219  -1.5755  -1.1446  -0.8303
 5CX  C6   C  CR16  0  -0.281  -0.1937  -1.2493  -0.8380
 5CX  C7   C  CR6   0   0.040   0.5841  -0.5472   0.0814
 5CX  C8   C  CR16  0  -0.277  -0.0557   0.2565   1.0259
 5CX  C9   C  CR16  0  -0.219  -1.4348   0.3697   1.0481
 5CX  C10  C  CR6   0   0.006   2.0574  -0.7039   0.0866
 5CX  C11  C  CR16  0  -0.278   2.5691  -1.9907   0.2745
 5CX  C12  C  CR16  0  -0.262   3.9327  -2.2211   0.3283
 5CX  C13  C  CR16  0  -0.245   4.8073  -1.1516   0.1888
 5CX  C14  C  CR16  0  -0.304   4.3063   0.1236  -0.0152
 5CX  C15  C  CR6   0   0.150   2.9350   0.3774  -0.0773
 5CX  C16  C  CH1   0  -0.353   2.4634   1.7905  -0.3522
 5CX  C17  C  CH3   0  -0.644   2.8129   2.7287   0.8032
 5CX  C18  C  CH3   0  -0.639   3.0221   2.3165  -1.6754
 5CX  H1   H  HNC2  0   0.417  -3.9641   2.0104  -0.5169
 5CX  H2   H  HNC2  0   0.417  -4.0658   0.9837  -1.8342
 5CX  H3   H  HCR6  0   0.284  -2.1603  -1.6941  -1.5556
 5CX  H4   H  HCR6  0   0.268   0.2857  -1.8812  -1.5743
 5CX  H5   H  HCR6  0   0.270   0.5304   0.7873   1.7653
 5CX  H6   H  HCR6  0   0.285  -1.9099   0.9887   1.7970
 5CX  H7   H  HCR6  0   0.254   1.8811  -2.8182   0.3988
 5CX  H8   H  HCR6  0   0.256   4.3080  -3.2238   0.4855
 5CX  H9   H  HCR6  0   0.255   5.8772  -1.3097   0.2338
 5CX  H10  H  HCR6  0   0.252   5.0038   0.9444  -0.1326
 5CX  H11  H  HCH1  0   0.246   1.3767   1.7836  -0.4515
 5CX  H12  H  HCH3  0   0.224   3.8927   2.7982   0.9475
 5CX  H13  H  HCH3  0   0.232   2.4396   3.7348   0.6050
 5CX  H14  H  HCH3  0   0.231   2.3756   2.3896   1.7437
 5CX  H15  H  HCH3  0   0.231   2.7716   1.6519  -2.5032
 5CX  H16  H  HCH3  0   0.232   2.6019   3.2988  -1.8960
 5CX  H17  H  HCH3  0   0.221   4.1076   2.4233  -1.6476

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
 5CX  C13  C12  aromatic  1.389  0.020  1.389
 5CX  C13  C14  aromatic  1.385  0.020  1.385
 5CX  C12  C11  aromatic  1.384  0.020  1.384
 5CX  C14  C15  aromatic  1.396  0.020  1.396
 5CX  C11  C10  aromatic  1.398  0.020  1.398
 5CX  C17  C16  single    1.529  0.020  1.529
 5CX  C15  C10  aromatic  1.402  0.020  1.402
 5CX  C15  C16  single    1.515  0.020  1.515
 5CX  C10  C7   single    1.482  0.020  1.482
 5CX  C16  C18  single    1.530  0.020  1.530
 5CX  C6   C7   aromatic  1.394  0.020  1.394
 5CX  C6   C5   aromatic  1.386  0.020  1.386
 5CX  C7   C8   aromatic  1.396  0.020  1.396
 5CX  C5   C4   aromatic  1.388  0.020  1.388
 5CX  C8   C9   aromatic  1.384  0.020  1.384
 5CX  C4   C9   aromatic  1.389  0.020  1.389
 5CX  C4   S1   single    1.773  0.020  1.773
 5CX  N1   S1   single    1.643  0.020  1.643
 5CX  O2   S1   double    1.453  0.020  1.453
 5CX  S1   O3   double    1.453  0.020  1.453
 5CX  N1   H1   single    0.890  0.020  1.040
 5CX  N1   H2   single    0.890  0.020  1.040
 5CX  C5   H3   single    0.930  0.020  1.080
 5CX  C6   H4   single    0.930  0.020  1.080
 5CX  C8   H5   single    0.930  0.020  1.080
 5CX  C9   H6   single    0.930  0.020  1.080
 5CX  C11  H7   single    0.930  0.020  1.080
 5CX  C12  H8   single    0.930  0.020  1.080
 5CX  C13  H9   single    0.930  0.020  1.080
 5CX  C14  H10  single    0.930  0.020  1.080
 5CX  C16  H11  single    0.970  0.020  1.090
 5CX  C17  H12  single    0.970  0.020  1.090
 5CX  C17  H13  single    0.970  0.020  1.090
 5CX  C17  H14  single    0.970  0.020  1.090
 5CX  C18  H15  single    0.970  0.020  1.090
 5CX  C18  H16  single    0.970  0.020  1.090
 5CX  C18  H17  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
 5CX  C4   S1   O3   108.07  3.000
 5CX  O3   S1   O2   120.10  3.000
 5CX  C4   S1   O2   107.88  3.000
 5CX  O3   S1   N1   106.40  3.000
 5CX  O2   S1   N1   106.33  3.000
 5CX  C4   S1   N1   107.44  3.000
 5CX  H2   N1   H1   111.20  3.000
 5CX  H2   N1   S1   113.83  3.000
 5CX  H1   N1   S1   113.78  3.000
 5CX  C9   C4   C5   121.00  3.000
 5CX  C9   C4   S1   119.37  3.000
 5CX  C5   C4   S1   119.63  3.000
 5CX  H3   C5   C6   119.80  3.000
 5CX  H3   C5   C4   121.05  3.000
 5CX  C6   C5   C4   119.15  3.000
 5CX  H4   C6   C7   119.71  3.000
 5CX  H4   C6   C5   119.31  3.000
 5CX  C7   C6   C5   120.98  3.000
 5CX  C10  C7   C8   120.95  3.000
 5CX  C8   C7   C6   118.73  3.000
 5CX  C10  C7   C6   120.26  3.000
 5CX  H5   C8   C9   119.24  3.000
 5CX  H5   C8   C7   119.77  3.000
 5CX  C9   C8   C7   120.98  3.000
 5CX  H6   C9   C8   119.72  3.000
 5CX  H6   C9   C4   121.12  3.000
 5CX  C8   C9   C4   119.16  3.000
 5CX  C15  C10  C11  119.78  3.000
 5CX  C15  C10  C7   122.71  3.000
 5CX  C11  C10  C7   117.51  3.000
 5CX  H7   C11  C12  119.61  3.000
 5CX  H7   C11  C10  119.10  3.000
 5CX  C12  C11  C10  121.28  3.000
 5CX  H8   C12  C13  120.65  3.000
 5CX  H8   C12  C11  120.10  3.000
 5CX  C13  C12  C11  119.24  3.000
 5CX  H9   C13  C14  119.87  3.000
 5CX  H9   C13  C12  120.39  3.000
 5CX  C14  C13  C12  119.74  3.000
 5CX  H10  C14  C15  119.33  3.000
 5CX  H10  C14  C13  118.72  3.000
 5CX  C15  C14  C13  121.95  3.000
 5CX  C16  C15  C14  118.91  3.000
 5CX  C16  C15  C10  123.07  3.000
 5CX  C14  C15  C10  118.00  3.000
 5CX  H11  C16  C18  106.69  3.000
 5CX  H11  C16  C17  107.47  3.000
 5CX  C18  C16  C17  111.06  3.000
 5CX  H11  C16  C15  108.70  3.000
 5CX  C18  C16  C15  111.35  3.000
 5CX  C17  C16  C15  111.36  3.000
 5CX  H14  C17  H13  107.82  3.000
 5CX  H14  C17  H12  107.59  3.000
 5CX  H13  C17  H12  107.68  3.000
 5CX  H14  C17  C16  111.66  3.000
 5CX  H13  C17  C16  110.51  3.000
 5CX  H12  C17  C16  111.41  3.000
 5CX  H17  C18  H16  107.47  3.000
 5CX  H17  C18  H15  107.91  3.000
 5CX  H16  C18  H15  107.86  3.000
 5CX  H17  C18  C16  112.02  3.000
 5CX  H16  C18  C16  110.12  3.000
 5CX  H15  C18  C16  111.30  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
 5CX  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 5CX  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 5CX  CONST_03  C10  C7   C6   C5   180.00   0.0  0
 5CX  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 5CX  CONST_05  C8   C9   C4   C5     0.00   0.0  0
 5CX  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 5CX  CONST_09  C9   C4   C5   C6     0.00   0.0  0
 5CX  CONST_10  C12  C11  C10  C7   180.00   0.0  0
 5CX  CONST_11  C14  C15  C10  C7   180.00   0.0  0
 5CX  CONST_14  C10  C7   C8   C9   180.00   0.0  0
 5CX  CONST_15  C13  C12  C11  C10    0.00   0.0  0
 5CX  CONST_16  C13  C14  C15  C10    0.00   0.0  0
 5CX  CONST_17  C14  C13  C12  C11    0.00   0.0  0
 5CX  CONST_18  C14  C15  C10  C11    0.00   0.0  0
 5CX  CONST_19  C15  C14  C13  C12    0.00   0.0  0
 5CX  CONST_20  C15  C10  C11  C12    0.00   0.0  0
 5CX  CONST_21  C6   C5   C4   S1   180.00   0.0  0
 5CX  CONST_22  C8   C9   C4   S1   180.00   0.0  0
 5CX  CONST_23  C16  C15  C10  C7     0.00   0.0  0
 5CX  CONST_24  C16  C15  C10  C11  180.00   0.0  0
 5CX  CONST_25  C16  C15  C14  C13  180.00   0.0  0
 5CX  CONST_26  H4   C6   C5   C4   180.00   0.0  0
 5CX  CONST_27  H5   C8   C9   C4   180.00   0.0  0
 5CX  CONST_28  H6   C9   C4   C5   180.00   0.0  0
 5CX  CONST_29  H7   C11  C10  C7     0.00   0.0  0
 5CX  CONST_30  H3   C5   C6   C7   180.00   0.0  0
 5CX  CONST_31  H8   C12  C11  C10  180.00   0.0  0
 5CX  CONST_32  H10  C14  C15  C10  180.00   0.0  0
 5CX  CONST_33  H9   C13  C12  C11  180.00   0.0  0
 5CX  Var_01    C5   C4   S1   N1   -90.33  30.0  3
 5CX  Var_02    C17  C16  C15  C10  114.95  30.0  2
 5CX  Var_03    H1   N1   S1   C4   -64.30  30.0  3
 5CX  Var_04    H12  C17  C16  C15   62.12  30.0  3
 5CX  Var_05    H15  C18  C16  C15   55.51  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
 5CX  plan-1  S1   0.020
 5CX  plan-1  C4   0.020
 5CX  plan-1  C5   0.020
 5CX  plan-1  C6   0.020
 5CX  plan-1  C7   0.020
 5CX  plan-1  C8   0.020
 5CX  plan-1  C9   0.020
 5CX  plan-1  C10  0.020
 5CX  plan-1  H3   0.020
 5CX  plan-1  H4   0.020
 5CX  plan-1  H5   0.020
 5CX  plan-1  H6   0.020
 5CX  plan-2  C7   0.020
 5CX  plan-2  C10  0.020
 5CX  plan-2  C11  0.020
 5CX  plan-2  C12  0.020
 5CX  plan-2  C13  0.020
 5CX  plan-2  C14  0.020
 5CX  plan-2  C15  0.020
 5CX  plan-2  C16  0.020
 5CX  plan-2  H7   0.020
 5CX  plan-2  H8   0.020
 5CX  plan-2  H9   0.020
 5CX  plan-2  H10  0.020

