# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 06:13:40 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCOc1ccc(CN[S](N)(=O)=O)cc1
#
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
 IL3  IL3  1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene  ligand  31  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IL3
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
 IL3  C11  C  CH3   0  -0.820   8.1841   0.4058   0.7616
 IL3  C10  C  CSP   0  -0.004   6.8349   0.0001   0.4039
 IL3  C9   C  CSP   0   0.132   5.7179  -0.3303   0.1061
 IL3  C8   C  CH2   0  -0.390   4.3756  -0.7566  -0.2578
 IL3  O3   O  O2    0  -0.471   3.4807   0.3052   0.0270
 IL3  C5   C  CR6   0   0.376   2.1681   0.1089  -0.2215
 IL3  C6   C  CR16  0  -0.331   1.3210   1.1803   0.0772
 IL3  C7   C  CR16  0  -0.259  -0.0373   1.0725  -0.1410
 IL3  C4   C  CR16  0  -0.365   1.6301  -1.0633  -0.7393
 IL3  C3   C  CR16  0  -0.295   0.2565  -1.1530  -0.9488
 IL3  C2   C  CR6   0   0.073  -0.5929  -0.0976  -0.6614
 IL3  C1   C  CH2   0  -0.346  -2.0707  -0.2033  -0.9111
 IL3  N2   N  NC1   0  -0.738  -2.8002   0.0004   0.3381
 IL3  S1   S  S     0   1.491  -4.3939   0.3735   0.2885
 IL3  O1   O  OS    0  -0.663  -4.8452   0.3624   1.6694
 IL3  O2   O  OS    0  -0.674  -4.5662   1.5794  -0.4994
 IL3  N1   N  NC2   0  -0.891  -5.0725  -0.8366  -0.6125
 IL3  H1   H  HCH3  0   0.272   8.8907  -0.4044   0.5811
 IL3  H2   H  HCH3  0   0.270   8.5050   1.2651   0.1732
 IL3  H3   H  HCH3  0   0.270   8.2469   0.6748   1.8158
 IL3  H4   H  HCH2  0   0.262   4.3422  -1.0186  -1.3216
 IL3  H5   H  HCH2  0   0.262   4.1045  -1.6563   0.3065
 IL3  H6   H  HCR6  0   0.265   1.7394   2.0944   0.4796
 IL3  H7   H  HCR6  0   0.255  -0.6776   1.9133   0.0972
 IL3  H8   H  HCR6  0   0.286   2.2476  -1.9172  -0.9826
 IL3  H9   H  HCR6  0   0.259  -0.1477  -2.0752  -1.3488
 IL3  H10  H  HCH2  0   0.271  -2.3841   0.5691  -1.6149
 IL3  H11  H  HCH2  0   0.260  -2.3086  -1.1694  -1.3627
 IL3  H12  H  HNC1  0   0.415  -2.5857  -0.6767   1.0624
 IL3  H13  H  HNC2  0   0.411  -5.1291  -1.7157  -0.1091
 IL3  H14  H  HNC2  0   0.417  -5.9863  -0.5784  -0.9705

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
 IL3  C8   O3   single    1.418  0.020  1.418
 IL3  C8   C9   single    1.455  0.020  1.455
 IL3  C4   C5   aromatic  1.390  0.020  1.390
 IL3  C4   C3   aromatic  1.392  0.020  1.392
 IL3  C5   O3   single    1.350  0.020  1.350
 IL3  C5   C6   aromatic  1.398  0.020  1.398
 IL3  C3   C2   aromatic  1.385  0.020  1.385
 IL3  C6   C7   aromatic  1.380  0.020  1.380
 IL3  C9   C10  triple    1.202  0.020  1.202
 IL3  C2   C7   aromatic  1.396  0.020  1.396
 IL3  C2   C1   single    1.502  0.020  1.502
 IL3  C10  C11  single    1.454  0.020  1.454
 IL3  C1   N2   single    1.461  0.020  1.461
 IL3  N1   S1   single    1.654  0.020  1.654
 IL3  N2   S1   single    1.637  0.020  1.637
 IL3  O2   S1   double    1.451  0.020  1.451
 IL3  S1   O1   double    1.453  0.020  1.453
 IL3  C11  H1   single    0.970  0.020  1.090
 IL3  C11  H2   single    0.970  0.020  1.090
 IL3  C11  H3   single    0.970  0.020  1.090
 IL3  C8   H4   single    0.970  0.020  1.090
 IL3  C8   H5   single    0.970  0.020  1.090
 IL3  C6   H6   single    0.930  0.020  1.080
 IL3  C7   H7   single    0.930  0.020  1.080
 IL3  C4   H8   single    0.930  0.020  1.080
 IL3  C3   H9   single    0.930  0.020  1.080
 IL3  C1   H10  single    0.970  0.020  1.090
 IL3  C1   H11  single    0.970  0.020  1.090
 IL3  N2   H12  single    0.890  0.020  1.040
 IL3  N1   H13  single    0.890  0.020  1.040
 IL3  N1   H14  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
 IL3  H3   C11  H2   108.10  3.000
 IL3  H3   C11  H1   107.83  3.000
 IL3  H2   C11  H1   107.80  3.000
 IL3  H3   C11  C10  111.12  3.000
 IL3  H2   C11  C10  111.14  3.000
 IL3  H1   C11  C10  110.71  3.000
 IL3  C9   C10  C11  180.00  3.000
 IL3  C8   C9   C10  180.00  3.000
 IL3  H5   C8   H4   107.22  3.000
 IL3  H5   C8   O3   110.81  3.000
 IL3  H4   C8   O3   110.78  3.000
 IL3  H5   C8   C9   109.88  3.000
 IL3  H4   C8   C9   109.94  3.000
 IL3  O3   C8   C9   108.22  3.000
 IL3  C5   O3   C8   117.89  3.000
 IL3  C4   C5   C6   119.43  3.000
 IL3  C6   C5   O3   115.99  3.000
 IL3  C4   C5   O3   124.58  3.000
 IL3  H6   C6   C7   120.33  3.000
 IL3  H6   C6   C5   119.49  3.000
 IL3  C7   C6   C5   120.18  3.000
 IL3  H7   C7   C2   119.82  3.000
 IL3  H7   C7   C6   119.10  3.000
 IL3  C2   C7   C6   121.08  3.000
 IL3  H8   C4   C3   118.59  3.000
 IL3  H8   C4   C5   121.92  3.000
 IL3  C3   C4   C5   119.49  3.000
 IL3  H9   C3   C2   119.76  3.000
 IL3  H9   C3   C4   118.58  3.000
 IL3  C2   C3   C4   121.66  3.000
 IL3  C1   C2   C3   121.01  3.000
 IL3  C1   C2   C7   120.82  3.000
 IL3  C3   C2   C7   118.16  3.000
 IL3  H11  C1   H10  107.27  3.000
 IL3  H11  C1   N2   111.59  3.000
 IL3  H10  C1   N2   108.03  3.000
 IL3  H11  C1   C2   110.19  3.000
 IL3  H10  C1   C2   109.87  3.000
 IL3  N2   C1   C2   109.83  3.000
 IL3  H12  N2   S1   112.31  3.000
 IL3  H12  N2   C1   114.32  3.000
 IL3  S1   N2   C1   119.47  3.000
 IL3  N1   S1   O2   105.28  3.000
 IL3  O2   S1   O1   119.06  3.000
 IL3  N1   S1   O1   112.62  3.000
 IL3  O1   S1   N2   105.77  3.000
 IL3  O2   S1   N2   108.75  3.000
 IL3  N1   S1   N2   104.42  3.000
 IL3  H14  N1   H13  110.19  3.000
 IL3  H14  N1   S1   112.05  3.000
 IL3  H13  N1   S1   112.74  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
 IL3  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 IL3  CONST_02  C2   C7   C6   C5      0.00   0.0  0
 IL3  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 IL3  CONST_04  C3   C2   C7   C6      0.00   0.0  0
 IL3  CONST_05  C4   C5   C6   C7      0.00   0.0  0
 IL3  CONST_06  C4   C3   C2   C7      0.00   0.0  0
 IL3  CONST_07  C3   C4   C5   O3    180.00   0.0  0
 IL3  CONST_08  C7   C6   C5   O3    180.00   0.0  0
 IL3  CONST_09  C1   C2   C7   C6    180.00   0.0  0
 IL3  CONST_10  C1   C2   C3   C4    180.00   0.0  0
 IL3  CONST_11  H9   C3   C4   C5    180.00   0.0  0
 IL3  CONST_12  H7   C7   C6   C5    180.00   0.0  0
 IL3  CONST_13  H8   C4   C5   C6    180.00   0.0  0
 IL3  CONST_14  H6   C6   C5   C4    180.00   0.0  0
 IL3  Var_01    C4   C5   O3   C8     -0.05  30.0  2
 IL3  Var_02    N2   C1   C2   C7    -59.45  30.0  2
 IL3  Var_03    S1   N2   C1   C2    162.09  30.0  3
 IL3  Var_04    H4   C8   O3   C5     60.33  30.0  1
 IL3  Var_05    O3   C8   C9   C10   169.78  30.0  1
 IL3  Var_06    N1   S1   N2   C1     54.86  30.0  3
 IL3  Var_07    H1   C11  C10  C9   -142.36  30.0  3
 IL3  Var_08    H13  N1   S1   N2     73.45  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
 IL3  plan-1  O3  0.020
 IL3  plan-1  C5  0.020
 IL3  plan-1  C6  0.020
 IL3  plan-1  C7  0.020
 IL3  plan-1  C4  0.020
 IL3  plan-1  C3  0.020
 IL3  plan-1  C2  0.020
 IL3  plan-1  C1  0.020
 IL3  plan-1  H6  0.020
 IL3  plan-1  H7  0.020
 IL3  plan-1  H8  0.020
 IL3  plan-1  H9  0.020

