# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:34:11 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C(=CC(=O)Oc2c1)CC(=O)Nc3ccc(cc3)[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
 SU0  SU0  2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide  ligand  43  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SU0
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
 SU0  C1    C  CR6   0  -0.228  -4.6187  -0.1201   0.0682
 SU0  N1    N  NC2   0  -0.887  -6.0818  -2.1077  -0.8790
 SU0  O1    O  OS    0  -0.654  -7.1358  -0.3500   0.7121
 SU0  S1    S  S     0   1.361  -6.2584  -0.5248  -0.4382
 SU0  C2    C  CR16  0  -0.205  -3.6371   0.0668  -0.8949
 SU0  O2    O  OS    0  -0.668  -6.5797   0.1917  -1.6647
 SU0  C3    C  CR16  0  -0.304  -2.3486   0.4059  -0.5249
 SU0  O3    O  O     0  -0.433   0.4561   1.1761  -0.5938
 SU0  C4    C  CR6   0   0.400  -2.0343   0.5623   0.8293
 SU0  O4    O  O     0  -0.434   5.3562   3.5881  -0.6659
 SU0  C5    C  CR16  0  -0.339  -3.0328   0.3657   1.7878
 SU0  C6    C  CR16  0  -0.222  -4.3189   0.0295   1.4146
 SU0  C7    C  C     0   0.563   0.3569   1.2090   0.6141
 SU0  N7    N  NH1   0  -0.749  -0.7745   0.9072   1.3064
 SU0  C8    C  CH2   0  -0.744   1.5072   1.6346   1.5125
 SU0  C9    C  CR6   0   0.340   2.8180   1.5575   0.7990
 SU0  C10   C  CR16  0  -0.574   3.4594   2.6789   0.4127
 SU0  C11   C  CR6   0   0.556   4.7218   2.6345  -0.2881
 SU0  O12   O  O     0  -0.469   5.2361   1.4044  -0.5466
 SU0  C13   C  CR66  0   0.397   4.6292   0.2548  -0.1709
 SU0  C14   C  CR16  0  -0.424   5.2712  -0.9235  -0.4959
 SU0  C15   C  CR6   0   0.399   4.6922  -2.1360  -0.1289
 SU0  C16   C  CR16  0  -0.372   3.4734  -2.1475   0.5625
 SU0  C17   C  CR16  0  -0.317   2.8547  -0.9546   0.8720
 SU0  C18   C  CR66  0  -0.032   3.4103   0.2761   0.5148
 SU0  O19   O  O2    0  -0.461   5.3686  -3.2357  -0.4731
 SU0  C20   C  CH3   0  -0.443   4.8402  -4.5056  -0.1293
 SU0  H10   H  HCR6  0   0.286   3.0504   3.6602   0.6105
 SU0  H20   H  HCH3  0   0.237   3.8690  -4.6808  -0.5975
 SU0  H20A  H  HCH3  0   0.266   5.5482  -5.2407  -0.5019
 SU0  H20B  H  HCH3  0   0.236   4.7427  -4.6248   0.9520
 SU0  HN1   H  HNC2  0   0.418  -6.8599  -2.4219  -1.4520
 SU0  H2    H  HCR6  0   0.287  -3.8635  -0.0487  -1.9466
 SU0  H3    H  HCR6  0   0.296  -1.6057   0.5453  -1.2915
 SU0  H14   H  HCR6  0   0.290   6.2136  -0.9060  -1.0290
 SU0  H5    H  HCR6  0   0.287  -2.8016   0.4826   2.8393
 SU0  H6    H  HCR6  0   0.287  -5.0733  -0.1085   2.1764
 SU0  H16   H  HCR6  0   0.293   3.0031  -3.0733   0.8605
 SU0  HN7   H  HNH1  0   0.429  -0.7092   0.9839   2.3110
 SU0  H17   H  HCR6  0   0.266   1.9178  -0.9894   1.4127
 SU0  H8    H  HCH2  0   0.338   1.3138   2.6634   1.8272
 SU0  H8A   H  HCH2  0   0.311   1.5267   1.0333   2.4249
 SU0  HN1A  H  HNC2  0   0.415  -5.9637  -2.7247  -0.0817

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
 SU0  C6    C1    aromatic  1.387  0.020  1.387
 SU0  C2    C1    aromatic  1.388  0.020  1.388
 SU0  C1    S1    single    1.763  0.020  1.763
 SU0  HN1   N1    single    0.890  0.020  1.040
 SU0  N1    S1    single    1.653  0.020  1.653
 SU0  N1    HN1A  single    0.890  0.020  1.040
 SU0  O1    S1    double    1.457  0.020  1.457
 SU0  S1    O2    double    1.456  0.020  1.456
 SU0  C3    C2    aromatic  1.383  0.020  1.383
 SU0  C2    H2    single    0.930  0.020  1.080
 SU0  C4    C3    aromatic  1.399  0.020  1.399
 SU0  H3    C3    single    0.930  0.020  1.080
 SU0  C7    O3    double    1.212  0.020  1.212
 SU0  N7    C4    single    1.391  0.020  1.391
 SU0  C4    C5    aromatic  1.398  0.020  1.398
 SU0  C11   O4    double    1.206  0.020  1.206
 SU0  H5    C5    single    0.930  0.020  1.080
 SU0  C5    C6    aromatic  1.381  0.020  1.381
 SU0  C6    H6    single    0.930  0.020  1.080
 SU0  C8    C7    single    1.520  0.020  1.520
 SU0  C7    N7    single    1.360  0.020  1.360
 SU0  HN7   N7    single    0.860  0.020  1.020
 SU0  H8A   C8    single    0.970  0.020  1.090
 SU0  H8    C8    single    0.970  0.020  1.090
 SU0  C8    C9    single    1.494  0.020  1.494
 SU0  C18   C9    single    1.440  0.020  1.440
 SU0  C9    C10   double    1.348  0.020  1.348
 SU0  C10   H10   single    0.930  0.020  1.080
 SU0  C10   C11   single    1.445  0.020  1.445
 SU0  O12   C11   single    1.358  0.020  1.358
 SU0  C13   O12   single    1.353  0.020  1.353
 SU0  C18   C13   aromatic  1.399  0.020  1.399
 SU0  C14   C13   aromatic  1.381  0.020  1.381
 SU0  C15   C14   aromatic  1.393  0.020  1.393
 SU0  C14   H14   single    0.930  0.020  1.080
 SU0  C16   C15   aromatic  1.401  0.020  1.401
 SU0  O19   C15   single    1.336  0.020  1.336
 SU0  H16   C16   single    0.930  0.020  1.080
 SU0  C16   C17   aromatic  1.379  0.020  1.379
 SU0  H17   C17   single    0.930  0.020  1.080
 SU0  C17   C18   aromatic  1.397  0.020  1.397
 SU0  O19   C20   single    1.418  0.020  1.418
 SU0  H20B  C20   single    0.970  0.020  1.090
 SU0  H20   C20   single    0.970  0.020  1.090
 SU0  C20   H20A  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
 SU0  C6    C1   C2    120.40  3.000
 SU0  C2    C1   S1    119.29  3.000
 SU0  C6    C1   S1    120.30  3.000
 SU0  HN1A  N1   HN1   110.13  3.000
 SU0  HN1A  N1   S1    112.65  3.000
 SU0  HN1   N1   S1    111.40  3.000
 SU0  O2    S1   O1    118.22  3.000
 SU0  O2    S1   N1    105.68  3.000
 SU0  O1    S1   N1    112.94  3.000
 SU0  O2    S1   C1    109.52  3.000
 SU0  O1    S1   C1    107.80  3.000
 SU0  N1    S1   C1    101.37  3.000
 SU0  H2    C2   C3    118.76  3.000
 SU0  H2    C2   C1    120.81  3.000
 SU0  C3    C2   C1    120.43  3.000
 SU0  H3    C3   C4    121.32  3.000
 SU0  H3    C3   C2    118.97  3.000
 SU0  C4    C3   C2    119.72  3.000
 SU0  N7    C4   C5    116.54  3.000
 SU0  C5    C4   C3    119.18  3.000
 SU0  N7    C4   C3    124.29  3.000
 SU0  H5    C5   C6    119.18  3.000
 SU0  C6    C5   C4    120.95  3.000
 SU0  H5    C5   C4    119.87  3.000
 SU0  H6    C6   C5    119.39  3.000
 SU0  H6    C6   C1    121.28  3.000
 SU0  C5    C6   C1    119.33  3.000
 SU0  C8    C7   N7    113.00  3.000
 SU0  N7    C7   O3    124.69  3.000
 SU0  C8    C7   O3    122.30  3.000
 SU0  HN7   N7   C7    115.83  3.000
 SU0  HN7   N7   C4    114.76  3.000
 SU0  C7    N7   C4    129.34  3.000
 SU0  H8A   C8   H8    106.30  3.000
 SU0  H8    C8   C9    109.95  3.000
 SU0  H8A   C8   C9    110.77  3.000
 SU0  C9    C8   C7    111.54  3.000
 SU0  H8    C8   C7    107.44  3.000
 SU0  H8A   C8   C7    110.66  3.000
 SU0  C18   C9   C10   119.20  3.000
 SU0  C10   C9   C8    120.74  3.000
 SU0  C18   C9   C8    120.06  3.000
 SU0  H10   C10  C11   116.56  3.000
 SU0  C11   C10  C9    121.95  3.000
 SU0  H10   C10  C9    121.49  3.000
 SU0  O12   C11  C10   116.82  3.000
 SU0  O12   C11  O4    117.21  3.000
 SU0  C10   C11  O4    125.97  3.000
 SU0  C13   O12  C11   123.15  3.000
 SU0  C18   C13  C14   122.25  3.000
 SU0  C14   C13  O12   116.82  3.000
 SU0  C18   C13  O12   120.93  3.000
 SU0  H14   C14  C15   120.37  3.000
 SU0  H14   C14  C13   120.45  3.000
 SU0  C15   C14  C13   119.18  3.000
 SU0  O19   C15  C16   124.11  3.000
 SU0  O19   C15  C14   115.98  3.000
 SU0  C16   C15  C14   119.91  3.000
 SU0  H16   C16  C17   118.96  3.000
 SU0  C17   C16  C15   119.60  3.000
 SU0  H16   C16  C15   121.45  3.000
 SU0  H17   C17  C18   120.03  3.000
 SU0  C18   C17  C16   121.76  3.000
 SU0  H17   C17  C16   118.21  3.000
 SU0  C17   C18  C13   117.30  3.000
 SU0  C17   C18  C9    124.75  3.000
 SU0  C13   C18  C9    117.95  3.000
 SU0  C20   O19  C15   119.08  3.000
 SU0  H20B  C20  H20A  108.90  3.000
 SU0  H20A  C20  H20   108.90  3.000
 SU0  H20B  C20  H20   109.11  3.000
 SU0  H20A  C20  O19   106.26  3.000
 SU0  H20   C20  O19   111.79  3.000
 SU0  H20B  C20  O19   111.78  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
 SU0  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 SU0  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 SU0  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 SU0  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 SU0  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 SU0  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 SU0  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 SU0  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 SU0  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 SU0  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 SU0  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 SU0  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 SU0  CONST_13  C5    C6   C1   S1    180.00   0.0  0
 SU0  CONST_14  C3    C2   C1   S1    180.00   0.0  0
 SU0  CONST_15  N7    C4   C3   C2    180.00   0.0  0
 SU0  CONST_16  N7    C4   C5   C6    180.00   0.0  0
 SU0  CONST_17  O19   C15  C14  C13   180.00   0.0  0
 SU0  CONST_18  O19   C15  C16  C17   180.00   0.0  0
 SU0  CONST_19  H5    C5   C6   C1    180.00   0.0  0
 SU0  CONST_20  H3    C3   C2   C1    180.00   0.0  0
 SU0  CONST_21  H6    C6   C1   C2    180.00   0.0  0
 SU0  CONST_22  H2    C2   C3   C4    180.00   0.0  0
 SU0  CONST_23  H17   C17  C18  C9      0.00   0.0  0
 SU0  CONST_24  H14   C14  C13  O12     0.00   0.0  0
 SU0  CONST_25  H16   C16  C15  C14   180.00   0.0  0
 SU0  CONST_26  C7    N7   C4   C3      0.00   0.0  0
 SU0  CONST_27  C7    N7   C4   C5    180.00   0.0  0
 SU0  CONST_28  HN7   N7   C4   C3    180.00   0.0  0
 SU0  CONST_29  C4    N7   C7   O3      0.00   0.0  0
 SU0  CONST_30  C8    C7   N7   C4    180.00   0.0  0
 SU0  Var_01    O12   C11  C10  C9      0.21  30.0  1
 SU0  Var_02    C13   C18  C9   C10    -0.77  30.0  1
 SU0  Var_03    C18   C9   C10  C11     0.45  30.0  1
 SU0  Var_04    C18   C13  O12  C11     0.24  30.0  1
 SU0  Var_05    C6    C1   S1   N1   -106.44  30.0  2
 SU0  Var_06    C9    C8   C7   O3    -18.63  30.0  2
 SU0  Var_07    HN1   N1   S1   C1   -163.05  30.0  3
 SU0  Var_08    H20B  C20  O19  C15   -61.22  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
 SU0  plan-1  C1   0.020
 SU0  plan-1  S1   0.020
 SU0  plan-1  C2   0.020
 SU0  plan-1  C3   0.020
 SU0  plan-1  C4   0.020
 SU0  plan-1  C5   0.020
 SU0  plan-1  C6   0.020
 SU0  plan-1  N7   0.020
 SU0  plan-1  H2   0.020
 SU0  plan-1  H3   0.020
 SU0  plan-1  H5   0.020
 SU0  plan-1  H6   0.020
 SU0  plan-2  C9   0.020
 SU0  plan-2  O12  0.020
 SU0  plan-2  C13  0.020
 SU0  plan-2  C14  0.020
 SU0  plan-2  C15  0.020
 SU0  plan-2  C16  0.020
 SU0  plan-2  C17  0.020
 SU0  plan-2  C18  0.020
 SU0  plan-2  O19  0.020
 SU0  plan-2  H14  0.020
 SU0  plan-2  H16  0.020
 SU0  plan-2  H17  0.020
 SU0  plan-3  O3   0.020
 SU0  plan-3  C4   0.020
 SU0  plan-3  C7   0.020
 SU0  plan-3  N7   0.020
 SU0  plan-3  C8   0.020
 SU0  plan-3  HN7  0.020
 SU0  plan-4  O4   0.020
 SU0  plan-4  C10  0.020
 SU0  plan-4  C11  0.020
 SU0  plan-4  O12  0.020

