# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:55:39 2021
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1cc(ccc1Oc2ccc(F)c(Cl)c2)[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
 QTM  QTM  3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide  ligand  36  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QTM
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
 QTM  N1   N   NH2   0  -0.800  37.0251  27.3508  20.3139
 QTM  C4   C   CR16  0  -0.269  35.3448  29.5504  24.0652
 QTM  C5   C   CR6   0  -0.213  34.3368  29.9954  24.9153
 QTM  C6   C   CR16  0  -0.245  33.1945  30.5879  24.4092
 QTM  C7   C   CR16  0  -0.325  33.0582  30.7348  23.0373
 QTM  C8   C   CR6   0   0.340  34.0656  30.2886  22.1924
 QTM  C10  C   CR16  0  -0.278  31.8434  30.1607  19.8707
 QTM  C13  C   CR6   0  -0.223  31.8026  32.8901  19.3620
 QTM  C1   C   CH2   0  -0.269  35.9605  27.7972  21.1973
 QTM  C11  C   CR16  0  -0.413  30.7560  30.7260  19.2228
 QTM  C12  C   CR6   0   0.613  30.7443  32.0835  18.9749
 QTM  C14  C   CR16  0  -0.255  32.8929  32.3326  20.0099
 QTM  C2   C   CH2   0  -0.509  36.3035  29.1686  21.7801
 QTM  C3   C   CR6   0   0.064  35.2290  29.6840  22.6937
 QTM  C9   C   CR6   0   0.296  32.9020  30.9684  20.2539
 QTM  S1   S   S     0   1.360  34.5527  29.8324  26.6575
 QTM  CL1  CL  CL    0  -0.080  31.7483  34.5766  19.0287
 QTM  H1   H   HNH2  0   0.349  36.8208  26.4155  19.9860
 QTM  H2   H   HNH2  0   0.341  37.0409  27.9329  19.4852
 QTM  H4   H   HCR6  0   0.280  36.2382  29.0885  24.4678
 QTM  H5   H   HCR6  0   0.287  32.4068  30.9399  25.0601
 QTM  H6   H   HCR6  0   0.292  32.1623  31.1983  22.6477
 QTM  H7   H   HCR6  0   0.294  31.8658  29.0971  20.0678
 QTM  H8   H   HCH2  0   0.203  34.9749  27.8410  20.7149
 QTM  H9   H   HCH2  0   0.224  35.8708  27.0806  22.0173
 QTM  H10  H   HCR6  0   0.302  29.9204  30.1145  18.9092
 QTM  H11  H   HCR6  0   0.309  33.7255  32.9532  20.3140
 QTM  H12  H   HCH2  0   0.250  37.2386  29.0874  22.3375
 QTM  H13  H   HCH2  0   0.248  36.4835  29.8762  20.9668
 QTM  H14  H   HNC2  0   0.418  34.9106  27.9037  27.7247
 QTM  H15  H   HNC2  0   0.415  33.5790  27.8071  26.7274
 QTM  O1   O   O2    0  -0.503  34.0045  30.4060  20.8433
 QTM  F1   F   F     0  -0.291  29.7025  32.6350  18.3524
 QTM  N2   N   NC2   0  -0.886  34.5125  28.1905  26.8352
 QTM  O2   O   OS    0  -0.670  35.9035  30.2337  27.0262
 QTM  O3   O   OS    0  -0.655  33.4363  30.5027  27.3122

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
 QTM  F1   C12  single    1.333  0.020  1.333
 QTM  C11  C12  aromatic  1.380  0.020  1.380
 QTM  C11  C10  aromatic  1.386  0.020  1.386
 QTM  C12  C13  aromatic  1.386  0.020  1.386
 QTM  C10  C9   aromatic  1.386  0.020  1.386
 QTM  C13  CL1  single    1.720  0.020  1.720
 QTM  C13  C14  aromatic  1.385  0.020  1.385
 QTM  N1   C1   single    1.454  0.020  1.454
 QTM  C9   C14  aromatic  1.386  0.020  1.386
 QTM  C9   O1   single    1.371  0.020  1.371
 QTM  O1   C8   single    1.356  0.020  1.356
 QTM  C1   C2   single    1.529  0.020  1.529
 QTM  C2   C3   single    1.502  0.020  1.502
 QTM  C8   C3   aromatic  1.404  0.020  1.404
 QTM  C8   C7   aromatic  1.388  0.020  1.388
 QTM  C3   C4   aromatic  1.383  0.020  1.383
 QTM  C7   C6   aromatic  1.386  0.020  1.386
 QTM  C4   C5   aromatic  1.392  0.020  1.392
 QTM  C6   C5   aromatic  1.383  0.020  1.383
 QTM  C5   S1   single    1.763  0.020  1.763
 QTM  O2   S1   double    1.457  0.020  1.457
 QTM  S1   N2   single    1.652  0.020  1.652
 QTM  S1   O3   double    1.458  0.020  1.458
 QTM  N1   H1   single    0.890  0.020  1.040
 QTM  N1   H2   single    0.890  0.020  1.040
 QTM  C4   H4   single    0.930  0.020  1.080
 QTM  C6   H5   single    0.930  0.020  1.080
 QTM  C7   H6   single    0.930  0.020  1.080
 QTM  C10  H7   single    0.930  0.020  1.080
 QTM  C1   H8   single    0.970  0.020  1.090
 QTM  C1   H9   single    0.970  0.020  1.090
 QTM  C11  H10  single    0.930  0.020  1.080
 QTM  C14  H11  single    0.930  0.020  1.080
 QTM  C2   H12  single    0.970  0.020  1.090
 QTM  C2   H13  single    0.970  0.020  1.090
 QTM  N2   H14  single    0.890  0.020  1.040
 QTM  N2   H15  single    0.890  0.020  1.040

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
 QTM  H2   N1   H1   105.62  3.000
 QTM  H2   N1   C1   109.40  3.000
 QTM  H1   N1   C1   109.45  3.000
 QTM  H4   C4   C3   118.61  3.000
 QTM  H4   C4   C5   120.44  3.000
 QTM  C3   C4   C5   120.94  3.000
 QTM  S1   C5   C6   120.16  3.000
 QTM  S1   C5   C4   119.03  3.000
 QTM  C6   C5   C4   120.79  3.000
 QTM  H5   C6   C7   119.32  3.000
 QTM  H5   C6   C5   121.41  3.000
 QTM  C7   C6   C5   119.26  3.000
 QTM  H6   C7   C8   121.31  3.000
 QTM  H6   C7   C6   118.90  3.000
 QTM  C8   C7   C6   119.78  3.000
 QTM  O1   C8   C3   115.48  3.000
 QTM  C3   C8   C7   121.50  3.000
 QTM  O1   C8   C7   123.03  3.000
 QTM  H7   C10  C9   120.45  3.000
 QTM  H7   C10  C11  120.15  3.000
 QTM  C9   C10  C11  119.40  3.000
 QTM  CL1  C13  C14  120.67  3.000
 QTM  C14  C13  C12  119.83  3.000
 QTM  CL1  C13  C12  119.50  3.000
 QTM  H9   C1   H8   106.39  3.000
 QTM  H9   C1   C2   108.70  3.000
 QTM  H8   C1   C2   109.45  3.000
 QTM  H9   C1   N1   108.34  3.000
 QTM  H8   C1   N1   113.74  3.000
 QTM  C2   C1   N1   110.05  3.000
 QTM  H10  C11  C12  119.82  3.000
 QTM  H10  C11  C10  120.72  3.000
 QTM  C12  C11  C10  119.46  3.000
 QTM  F1   C12  C11  119.84  3.000
 QTM  C11  C12  C13  121.06  3.000
 QTM  F1   C12  C13  119.11  3.000
 QTM  H11  C14  C9   120.67  3.000
 QTM  H11  C14  C13  120.41  3.000
 QTM  C9   C14  C13  118.92  3.000
 QTM  H13  C2   H12  106.68  3.000
 QTM  H13  C2   C3   110.39  3.000
 QTM  H12  C2   C3   109.13  3.000
 QTM  H13  C2   C1   109.51  3.000
 QTM  H12  C2   C1   108.67  3.000
 QTM  C3   C2   C1   112.28  3.000
 QTM  C2   C3   C8   121.57  3.000
 QTM  C8   C3   C4   117.73  3.000
 QTM  C2   C3   C4   120.69  3.000
 QTM  O1   C9   C14  119.00  3.000
 QTM  O1   C9   C10  119.62  3.000
 QTM  C14  C9   C10  121.34  3.000
 QTM  O3   S1   O2   118.03  3.000
 QTM  O3   S1   N2   112.96  3.000
 QTM  O2   S1   N2   105.61  3.000
 QTM  O3   S1   C5   107.91  3.000
 QTM  N2   S1   C5   101.25  3.000
 QTM  O2   S1   C5   109.77  3.000
 QTM  C9   O1   C8   119.98  3.000
 QTM  H15  N2   H14  110.29  3.000
 QTM  H15  N2   S1   112.74  3.000
 QTM  H14  N2   S1   111.43  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
 QTM  CONST_01  C7   C8   C3   C4     0.00   0.0  0
 QTM  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 QTM  CONST_03  C8   C3   C4   C5     0.00   0.0  0
 QTM  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 QTM  CONST_05  C3   C8   C7   C6     0.00   0.0  0
 QTM  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 QTM  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 QTM  CONST_08  C13  C14  C9   C10    0.00   0.0  0
 QTM  CONST_09  C14  C13  C12  C11    0.00   0.0  0
 QTM  CONST_10  C14  C9   C10  C11    0.00   0.0  0
 QTM  CONST_11  C9   C10  C11  C12    0.00   0.0  0
 QTM  CONST_12  C9   C14  C13  C12    0.00   0.0  0
 QTM  CONST_13  O1   C8   C3   C4   180.00   0.0  0
 QTM  CONST_14  C2   C3   C4   C5   180.00   0.0  0
 QTM  CONST_15  O1   C8   C7   C6   180.00   0.0  0
 QTM  CONST_16  C2   C3   C8   C7   180.00   0.0  0
 QTM  CONST_17  S1   C5   C6   C7   180.00   0.0  0
 QTM  CONST_18  F1   C12  C11  C10  180.00   0.0  0
 QTM  CONST_19  O1   C9   C14  C13  180.00   0.0  0
 QTM  CONST_20  CL1  C13  C12  C11  180.00   0.0  0
 QTM  CONST_21  O1   C9   C10  C11  180.00   0.0  0
 QTM  CONST_22  F1   C12  C13  C14  180.00   0.0  0
 QTM  CONST_23  S1   C5   C4   C3   180.00   0.0  0
 QTM  CONST_24  CL1  C13  C14  C9   180.00   0.0  0
 QTM  CONST_25  H5   C6   C5   C4   180.00   0.0  0
 QTM  CONST_26  H6   C7   C6   C5   180.00   0.0  0
 QTM  CONST_27  H4   C4   C5   C6   180.00   0.0  0
 QTM  CONST_28  H11  C14  C9   C10  180.00   0.0  0
 QTM  CONST_29  H10  C11  C12  C13  180.00   0.0  0
 QTM  CONST_30  H7   C10  C11  C12  180.00   0.0  0
 QTM  Var_01    C10  C9   O1   C8   -90.93  30.0  1
 QTM  Var_02    C1   C2   C3   C4    98.43  30.0  2
 QTM  Var_03    O2   S1   C5   C4    43.87  30.0  2
 QTM  Var_04    C3   C2   C1   N1   179.52  30.0  3
 QTM  Var_05    H14  N2   S1   C5   161.94  30.0  3
 QTM  Var_06    H1   N1   C1   C2   175.96  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
 QTM  plan-1  C4   0.020
 QTM  plan-1  C5   0.020
 QTM  plan-1  C6   0.020
 QTM  plan-1  C7   0.020
 QTM  plan-1  C8   0.020
 QTM  plan-1  C2   0.020
 QTM  plan-1  C3   0.020
 QTM  plan-1  S1   0.020
 QTM  plan-1  H4   0.020
 QTM  plan-1  H5   0.020
 QTM  plan-1  H6   0.020
 QTM  plan-1  O1   0.020
 QTM  plan-2  C10  0.020
 QTM  plan-2  C13  0.020
 QTM  plan-2  C11  0.020
 QTM  plan-2  C12  0.020
 QTM  plan-2  C14  0.020
 QTM  plan-2  C9   0.020
 QTM  plan-2  CL1  0.020
 QTM  plan-2  H7   0.020
 QTM  plan-2  H10  0.020
 QTM  plan-2  H11  0.020
 QTM  plan-2  O1   0.020
 QTM  plan-2  F1   0.020

