# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 03:16:29 2022
#   Inital geometry file: a 116 line input string
#   Ligand name: (2~{S})-2-acetamido-~{N}-[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO
#
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
 HXO  HXO  "(2S)-2-acetamido-N-[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide"
  ligand  45  25  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HXO
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
 HXO  C4   C  C     0   0.563   1.8081  -11.5738   9.0555
 HXO  C5   C  CH1   0  -0.199   3.5963  -10.0915   9.8262
 HXO  C6   C  CH3   0  -0.775  -1.3907  -15.0620   8.5888
 HXO  C11  C  CH3   0  -0.654   3.2326   -8.6811   9.3625
 HXO  C12  C  C     0   0.521   5.1127  -10.2494   9.8358
 HXO  N1   N  NH1   0  -0.629   0.2589  -13.3119   8.4668
 HXO  N2   N  NH1   0  -0.643   3.0625  -11.1152   8.9577
 HXO  C3   C  C     0   0.521  -0.0768  -14.5491   8.0567
 HXO  C1   C  CH2   0  -0.538   1.2289  -11.9717   6.6187
 HXO  C2   C  CH1   0  -0.193   1.4309  -12.6202   8.0093
 HXO  O2   O  O     0  -0.493   0.6177  -15.2033   7.2919
 HXO  O3   O  O     0  -0.476   1.0101  -11.1887   9.8961
 HXO  O8   O  O     0  -0.462   5.7366  -10.5646   8.8388
 HXO  O9   O  OH1   0  -0.535   7.0136  -10.0668  11.1900
 HXO  S12  S  S     0   1.360  -3.5198   -8.2210   6.5462
 HXO  C21  C  CR16  0  -0.298  -1.2085  -11.5076   6.2455
 HXO  N21  N  NC2   0  -0.879  -3.3661   -7.2578   5.2204
 HXO  O21  O  OS    0  -0.655  -3.4057   -7.3472   7.7012
 HXO  C23  C  CR6   0   0.151   0.0588  -11.0363   6.5769
 HXO  O24  O  OS    0  -0.652  -4.7221   -9.0100   6.3431
 HXO  C31  C  CR16  0  -0.292   0.2074   -9.6875   6.8977
 HXO  C41  C  CR16  0  -0.220  -0.8795   -8.8316   6.9028
 HXO  C51  C  CR6   0  -0.215  -2.1336   -9.3268   6.5649
 HXO  C61  C  CR16  0  -0.220  -2.3068  -10.6613   6.2316
 HXO  H1   H  HCH1  0   0.280   3.1961  -10.2497  10.8301
 HXO  H2   H  HCH3  0   0.262  -1.2937  -16.1091   8.8695
 HXO  H3   H  HCH3  0   0.251  -1.7575  -14.4985   9.4445
 HXO  H4   H  HCH3  0   0.268  -2.1405  -15.0018   7.7982
 HXO  H5   H  HCH3  0   0.248   3.6487   -7.9332  10.0373
 HXO  H6   H  HCH3  0   0.238   3.6137   -8.4930   8.3589
 HXO  H7   H  HCH3  0   0.253   2.1506   -8.5598   9.3517
 HXO  H8   H  HNH1  0   0.402  -0.3518  -12.8105   9.0937
 HXO  H9   H  HNH1  0   0.408   3.6663  -11.4573   8.2236
 HXO  H10  H  HCH2  0   0.277   1.0857  -12.7797   5.9004
 HXO  H11  H  HCH2  0   0.274   2.1449  -11.4534   6.3279
 HXO  H12  H  HCH1  0   0.295   2.2527  -13.3351   7.9139
 HXO  H13  H  HNH1  0   0.421   5.1349   -9.8078  11.8604
 HXO  H14  H  HOH1  0   0.478   7.3898   -9.1904  11.0299
 HXO  H15  H  HCR6  0   0.265  -1.3417  -12.5487   5.9793
 HXO  H16  H  HNC2  0   0.416  -2.5657   -6.6360   5.2586
 HXO  H17  H  HNC2  0   0.414  -3.3919   -7.7681   4.3440
 HXO  H18  H  HCR6  0   0.272   1.1873   -9.2963   7.1422
 HXO  H19  H  HCR6  0   0.282  -0.7409   -7.7895   7.1611
 HXO  H20  H  HCR6  0   0.280  -3.2809  -11.0471   5.9647
 HXO  N4   N  NH1   0  -0.368   5.6708   -9.9456  11.0149

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
 HXO  N21  S12  single    1.646  0.020  1.646
 HXO  O24  S12  double    1.452  0.020  1.452
 HXO  C61  C21  aromatic  1.387  0.020  1.387
 HXO  C61  C51  aromatic  1.386  0.020  1.386
 HXO  S12  C51  single    1.773  0.020  1.773
 HXO  S12  O21  double    1.453  0.020  1.453
 HXO  C21  C23  aromatic  1.392  0.020  1.392
 HXO  C51  C41  aromatic  1.390  0.020  1.390
 HXO  C23  C1   single    1.499  0.020  1.499
 HXO  C23  C31  aromatic  1.394  0.020  1.394
 HXO  C1   C2   single    1.548  0.020  1.548
 HXO  C41  C31  aromatic  1.383  0.020  1.383
 HXO  O2   C3   double    1.223  0.020  1.223
 HXO  C3   C6   single    1.507  0.020  1.507
 HXO  C3   N1   single    1.346  0.020  1.346
 HXO  O8   C12  double    1.218  0.020  1.218
 HXO  C2   N1   single    1.436  0.020  1.436
 HXO  C2   C4   single    1.527  0.020  1.527
 HXO  N2   C4   single    1.339  0.020  1.339
 HXO  N2   C5   single    1.445  0.020  1.445
 HXO  C4   O3   double    1.221  0.020  1.221
 HXO  C12  C5   single    1.525  0.020  1.525
 HXO  C12  N4   single    1.339  0.020  1.339
 HXO  O9   N4   single    1.360  0.020  1.360
 HXO  C5   C11  single    1.529  0.020  1.529
 HXO  C5   H1   single    0.970  0.020  1.090
 HXO  C6   H2   single    0.970  0.020  1.090
 HXO  C6   H3   single    0.970  0.020  1.090
 HXO  C6   H4   single    0.970  0.020  1.090
 HXO  C11  H5   single    0.970  0.020  1.090
 HXO  C11  H6   single    0.970  0.020  1.090
 HXO  C11  H7   single    0.970  0.020  1.090
 HXO  N1   H8   single    0.860  0.020  1.020
 HXO  N2   H9   single    0.860  0.020  1.020
 HXO  C1   H10  single    0.970  0.020  1.090
 HXO  C1   H11  single    0.970  0.020  1.090
 HXO  C2   H12  single    0.970  0.020  1.090
 HXO  N4   H13  single    0.860  0.020  1.020
 HXO  O9   H14  single    0.850  0.020  0.980
 HXO  C21  H15  single    0.930  0.020  1.080
 HXO  N21  H16  single    0.890  0.020  1.040
 HXO  N21  H17  single    0.890  0.020  1.040
 HXO  C31  H18  single    0.930  0.020  1.080
 HXO  C41  H19  single    0.930  0.020  1.080
 HXO  C61  H20  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
 HXO  O3   C4   C2   121.75  3.000
 HXO  O3   C4   N2   123.66  3.000
 HXO  C2   C4   N2   114.58  3.000
 HXO  H1   C5   N2   108.33  3.000
 HXO  H1   C5   C12  110.10  3.000
 HXO  N2   C5   C12  107.33  3.000
 HXO  H1   C5   C11  108.98  3.000
 HXO  C12  C5   C11  109.52  3.000
 HXO  N2   C5   C11  112.55  3.000
 HXO  H4   C6   H3   108.03  3.000
 HXO  H4   C6   H2   107.52  3.000
 HXO  H3   C6   H2   108.99  3.000
 HXO  H4   C6   C3   108.93  3.000
 HXO  H3   C6   C3   113.28  3.000
 HXO  H2   C6   C3   109.92  3.000
 HXO  H7   C11  H6   108.61  3.000
 HXO  H7   C11  H5   108.01  3.000
 HXO  H6   C11  H5   108.55  3.000
 HXO  H7   C11  C5   110.01  3.000
 HXO  H6   C11  C5   110.82  3.000
 HXO  H5   C11  C5   110.76  3.000
 HXO  O8   C12  N4   124.47  3.000
 HXO  N4   C12  C5   113.36  3.000
 HXO  O8   C12  C5   122.09  3.000
 HXO  H8   N1   C2   116.92  3.000
 HXO  H8   N1   C3   119.69  3.000
 HXO  C2   N1   C3   123.32  3.000
 HXO  H9   N2   C5   117.12  3.000
 HXO  H9   N2   C4   119.80  3.000
 HXO  C5   N2   C4   123.01  3.000
 HXO  O2   C3   N1   122.73  3.000
 HXO  N1   C3   C6   115.00  3.000
 HXO  O2   C3   C6   122.26  3.000
 HXO  H11  C1   H10  106.64  3.000
 HXO  H11  C1   C23  110.57  3.000
 HXO  H10  C1   C23  109.97  3.000
 HXO  H11  C1   C2   109.19  3.000
 HXO  H10  C1   C2   107.37  3.000
 HXO  C23  C1   C2   112.87  3.000
 HXO  H12  C2   C1   107.08  3.000
 HXO  H12  C2   N1   109.04  3.000
 HXO  C1   C2   N1   112.44  3.000
 HXO  H12  C2   C4   108.79  3.000
 HXO  N1   C2   C4   108.27  3.000
 HXO  C1   C2   C4   111.15  3.000
 HXO  H14  O9   N4   106.39  3.000
 HXO  C51  S12  O24  108.04  3.000
 HXO  C51  S12  O21  107.78  3.000
 HXO  O24  S12  O21  120.20  3.000
 HXO  O21  S12  N21  106.32  3.000
 HXO  C51  S12  N21  107.48  3.000
 HXO  O24  S12  N21  106.42  3.000
 HXO  H15  C21  C61  119.13  3.000
 HXO  H15  C21  C23  119.74  3.000
 HXO  C61  C21  C23  121.12  3.000
 HXO  H17  N21  H16  111.16  3.000
 HXO  H17  N21  S12  113.52  3.000
 HXO  H16  N21  S12  113.71  3.000
 HXO  C31  C23  C21  118.63  3.000
 HXO  C31  C23  C1   120.94  3.000
 HXO  C21  C23  C1   120.41  3.000
 HXO  H18  C31  C41  119.11  3.000
 HXO  H18  C31  C23  119.85  3.000
 HXO  C41  C31  C23  121.04  3.000
 HXO  H19  C41  C51  121.09  3.000
 HXO  H19  C41  C31  119.72  3.000
 HXO  C51  C41  C31  119.18  3.000
 HXO  C61  C51  C41  120.94  3.000
 HXO  C41  C51  S12  119.06  3.000
 HXO  C61  C51  S12  120.00  3.000
 HXO  H20  C61  C51  121.02  3.000
 HXO  H20  C61  C21  119.89  3.000
 HXO  C51  C61  C21  119.08  3.000
 HXO  H13  N4   O9   115.35  3.000
 HXO  H13  N4   C12  123.13  3.000
 HXO  O9   N4   C12  120.31  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
 HXO  CONST_01  C41  C51  C61  C21     0.00   0.0  0
 HXO  CONST_02  C41  C31  C23  C21     0.00   0.0  0
 HXO  CONST_03  C51  C61  C21  C23     0.00   0.0  0
 HXO  CONST_04  C51  C41  C31  C23     0.00   0.0  0
 HXO  CONST_05  C61  C21  C23  C31     0.00   0.0  0
 HXO  CONST_06  C61  C51  C41  C31     0.00   0.0  0
 HXO  CONST_07  C61  C21  C23  C1    180.00   0.0  0
 HXO  CONST_08  C41  C31  C23  C1    180.00   0.0  0
 HXO  CONST_09  C21  C61  C51  S12   180.00   0.0  0
 HXO  CONST_10  C31  C41  C51  S12   180.00   0.0  0
 HXO  CONST_11  H18  C31  C23  C21   180.00   0.0  0
 HXO  CONST_12  H20  C61  C21  C23   180.00   0.0  0
 HXO  CONST_13  H19  C41  C31  C23   180.00   0.0  0
 HXO  CONST_14  H15  C21  C23  C31   180.00   0.0  0
 HXO  CONST_15  H20  C61  C51  C41   180.00   0.0  0
 HXO  CONST_16  H15  C21  C61  C51   180.00   0.0  0
 HXO  CONST_17  H18  C31  C41  C51   180.00   0.0  0
 HXO  CONST_18  H19  C41  C51  C61   180.00   0.0  0
 HXO  CONST_19  C2   C4   N2   C5    180.00   0.0  0
 HXO  CONST_20  O3   C4   N2   C5      0.00   0.0  0
 HXO  CONST_21  O9   N4   C12  C5    180.00   0.0  0
 HXO  CONST_22  C2   N1   C3   C6    180.00   0.0  0
 HXO  CONST_23  O2   C3   N1   C2      0.00   0.0  0
 HXO  CONST_24  O9   N4   C12  O8      0.00   0.0  0
 HXO  CONST_25  H13  N4   C12  C5      0.00   0.0  0
 HXO  CONST_26  H8   N1   C3   C6      0.00   0.0  0
 HXO  CONST_27  H9   N2   C4   C2      0.00   0.0  0
 HXO  CONST_28  H8   N1   C3   O2    180.00   0.0  0
 HXO  CONST_29  H9   N2   C4   O3    180.00   0.0  0
 HXO  CONST_30  H13  N4   C12  O8    180.00   0.0  0
 HXO  Var_01    C21  C23  C1   C2    -89.58  30.0  1
 HXO  Var_02    C31  C23  C1   C2     88.91  30.0  1
 HXO  Var_03    C61  C51  S12  N21  -106.25  30.0  2
 HXO  Var_04    C41  C51  S12  N21    73.07  30.0  2
 HXO  Var_05    C61  C51  S12  O21   139.52  30.0  2
 HXO  Var_06    C41  C51  S12  O21   -41.16  30.0  2
 HXO  Var_07    C61  C51  S12  O24     8.22  30.0  2
 HXO  Var_08    C41  C51  S12  O24  -172.46  30.0  2
 HXO  Var_09    H10  C1   C23  C21    30.28  30.0  2
 HXO  Var_10    H11  C1   C23  C21   147.78  30.0  2
 HXO  Var_11    H10  C1   C23  C31  -151.23  30.0  2
 HXO  Var_12    H11  C1   C23  C31   -33.73  30.0  2
 HXO  Var_13    H16  N21  S12  C51   -65.96  30.0  3
 HXO  Var_14    H17  N21  S12  C51    62.44  30.0  3
 HXO  Var_15    H2   C6   C3   N1   -138.64  30.0  3
 HXO  Var_16    H3   C6   C3   N1    -16.46  30.0  3
 HXO  Var_17    H4   C6   C3   N1    103.79  30.0  3
 HXO  Var_18    H2   C6   C3   O2     42.54  30.0  3
 HXO  Var_19    H3   C6   C3   O2    164.72  30.0  3
 HXO  Var_20    H4   C6   C3   O2    -75.04  30.0  3
 HXO  Var_21    H16  N21  S12  O21    49.24  30.0  3
 HXO  Var_22    H17  N21  S12  O21   177.64  30.0  3
 HXO  Var_23    H16  N21  S12  O24   178.49  30.0  3
 HXO  Var_24    H17  N21  S12  O24   -53.11  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
 HXO  chir_01  C5  N2  C12  C11  negativ
 HXO  chir_02  C2  N1  C4   C1   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
 HXO  plan-1  C1   0.020
 HXO  plan-1  S12  0.020
 HXO  plan-1  C21  0.020
 HXO  plan-1  C23  0.020
 HXO  plan-1  C31  0.020
 HXO  plan-1  C41  0.020
 HXO  plan-1  C51  0.020
 HXO  plan-1  C61  0.020
 HXO  plan-1  H15  0.020
 HXO  plan-1  H18  0.020
 HXO  plan-1  H19  0.020
 HXO  plan-1  H20  0.020
 HXO  plan-2  C4   0.020
 HXO  plan-2  C5   0.020
 HXO  plan-2  N2   0.020
 HXO  plan-2  C2   0.020
 HXO  plan-2  O3   0.020
 HXO  plan-2  H9   0.020
 HXO  plan-3  C5   0.020
 HXO  plan-3  C12  0.020
 HXO  plan-3  O8   0.020
 HXO  plan-3  O9   0.020
 HXO  plan-3  H13  0.020
 HXO  plan-3  N4   0.020
 HXO  plan-4  C6   0.020
 HXO  plan-4  N1   0.020
 HXO  plan-4  C3   0.020
 HXO  plan-4  C2   0.020
 HXO  plan-4  O2   0.020
 HXO  plan-4  H8   0.020

