# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:00:36 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Oc2cc(O[S](O)(=O)=O)ccc12
#
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
 MUX  MUX  '4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate'  ligand  24  17  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MUX
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
 MUX  O16   O  OS     0  -0.713  -3.3324   1.0205  -1.0692
 MUX  O15   O  OS     0  -0.714  -4.5836  -0.4233   0.4915
 MUX  O14   O  OS    -1  -0.712  -2.8210  -1.3759  -0.9480
 MUX  C17   C  C1     0  -0.392  -0.0945  -0.7071   0.5674
 MUX  C11   C  C      0   0.353  -0.9908   0.3440   0.6619
 MUX  C10   C  C1     0  -0.304  -0.5731   1.6606   0.4586
 MUX  C02   C  C      0   0.271   3.0877   1.0761  -0.2094
 MUX  C03   C  C1     0  -0.549   3.8933  -0.0060  -0.2662
 MUX  C04   C  C      0   0.549   3.4036  -1.3469  -0.0514
 MUX  O05   O  O      0  -0.438   4.0620  -2.3574  -0.0891
 MUX  O06   O  O2     0  -0.468   2.0786  -1.4794   0.2161
 MUX  C07   C  C      0   0.388   1.2333  -0.4254   0.2866
 MUX  C08   C  C      0  -0.041   1.6851   0.8793   0.0811
 MUX  C09   C  C1     0  -0.329   0.7511   1.9174   0.1775
 MUX  O12   O  OC2    0  -0.631  -2.2850   0.0909   0.9937
 MUX  S13   S  S      0   1.559  -3.3642  -0.2020  -0.2725
 MUX  H17   H  H      0   0.289  -0.4160  -1.7275   0.7289
 MUX  H10   H  H      0   0.275  -1.2852   2.4700   0.5375
 MUX  H012  H  HCH3   0   0.270   4.6881   2.4316  -0.6305
 MUX  H013  H  HCH3   0   0.266   3.1278   2.9117  -1.3035
 MUX  H011  H  HCH3   0   0.265   3.4307   3.0955   0.4158
 MUX  H03   H  H      0   0.282   4.9493   0.0930  -0.4775
 MUX  H09   H  H      0   0.275   1.0683   2.9401   0.0252
 MUX  C01   C  CH3    0  -0.748   3.6169   2.4502  -0.4440

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
 MUX  O15  S13   deloc     1.456  0.020  1.456
 MUX  S13  O16   deloc     1.460  0.020  1.460
 MUX  S13  O14   deloc     1.459  0.020  1.459
 MUX  S13  O12   single    1.689  0.020  1.689
 MUX  O12  C11   single    1.360  0.020  1.360
 MUX  C11  C10   aromatic  1.396  0.020  1.396
 MUX  C11  C17   aromatic  1.385  0.020  1.385
 MUX  C10  C09   aromatic  1.378  0.020  1.378
 MUX  C17  C07   aromatic  1.386  0.020  1.386
 MUX  C09  C08   aromatic  1.400  0.020  1.400
 MUX  C07  C08   aromatic  1.396  0.020  1.396
 MUX  C07  O06   single    1.353  0.020  1.353
 MUX  C08  C02   single    1.446  0.020  1.446
 MUX  O06  C04   single    1.358  0.020  1.358
 MUX  C04  O05   double    1.207  0.020  1.207
 MUX  C04  C03   single    1.444  0.020  1.444
 MUX  C02  C03   double    1.350  0.020  1.350
 MUX  C02  C01   single    1.491  0.020  1.491
 MUX  C17  H17   single    0.930  0.020  1.080
 MUX  C10  H10   single    0.930  0.020  1.080
 MUX  C01  H012  single    0.970  0.020  1.090
 MUX  C01  H013  single    0.970  0.020  1.090
 MUX  C01  H011  single    0.970  0.020  1.090
 MUX  C03  H03   single    0.930  0.020  1.080
 MUX  C09  H09   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
 MUX  H17   C17  C07   120.43  3.000
 MUX  H17   C17  C11   120.90  3.000
 MUX  C07   C17  C11   118.66  3.000
 MUX  O12   C11  C10   119.72  3.000
 MUX  C10   C11  C17   120.82  3.000
 MUX  O12   C11  C17   119.43  3.000
 MUX  H10   C10  C09   120.56  3.000
 MUX  H10   C10  C11   119.90  3.000
 MUX  C09   C10  C11   119.54  3.000
 MUX  C08   C02  C03   118.56  3.000
 MUX  C03   C02  C01   121.34  3.000
 MUX  C08   C02  C01   120.09  3.000
 MUX  H03   C03  C04   116.44  3.000
 MUX  H03   C03  C02   121.16  3.000
 MUX  C04   C03  C02   122.40  3.000
 MUX  O06   C04  O05   117.18  3.000
 MUX  O05   C04  C03   126.03  3.000
 MUX  O06   C04  C03   116.80  3.000
 MUX  C07   O06  C04   122.94  3.000
 MUX  C08   C07  O06   121.21  3.000
 MUX  O06   C07  C17   116.79  3.000
 MUX  C08   C07  C17   122.00  3.000
 MUX  C09   C08  C07   117.84  3.000
 MUX  C07   C08  C02   118.09  3.000
 MUX  C09   C08  C02   124.07  3.000
 MUX  H09   C09  C08   119.72  3.000
 MUX  H09   C09  C10   119.14  3.000
 MUX  C08   C09  C10   121.14  3.000
 MUX  S13   O12  C11   117.22  3.000
 MUX  O12   S13  O14   104.40  3.000
 MUX  O12   S13  O15    99.67  3.000
 MUX  O14   S13  O15   115.62  3.000
 MUX  O12   S13  O16   104.48  3.000
 MUX  O14   S13  O16   114.40  3.000
 MUX  O15   S13  O16   115.60  3.000
 MUX  H011  C01  H013  107.10  3.000
 MUX  H011  C01  H012  108.26  3.000
 MUX  H013  C01  H012  108.28  3.000
 MUX  H011  C01  C02   111.13  3.000
 MUX  H013  C01  C02   110.77  3.000
 MUX  H012  C01  C02   111.15  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
 MUX  CONST_01  C09   C10  C11  C17    0.00   0.0  0
 MUX  CONST_02  C09   C08  C07  C17    0.00   0.0  0
 MUX  CONST_03  C08   C09  C10  C11    0.00   0.0  0
 MUX  CONST_04  C08   C07  C17  C11    0.00   0.0  0
 MUX  CONST_05  C07   C17  C11  C10    0.00   0.0  0
 MUX  CONST_06  C07   C08  C09  C10    0.00   0.0  0
 MUX  CONST_07  O12   C11  C17  C07  180.00   0.0  0
 MUX  CONST_08  O12   C11  C10  C09  180.00   0.0  0
 MUX  CONST_09  H10   C10  C11  C17  180.00   0.0  0
 MUX  CONST_10  H09   C09  C10  C11  180.00   0.0  0
 MUX  CONST_11  H17   C17  C11  C10  180.00   0.0  0
 MUX  Var_01    O06   C04  C03  C02   -0.08  30.0  1
 MUX  Var_02    C09   C08  C02  C03  179.49  30.0  1
 MUX  Var_03    C08   C07  O06  C04    0.16  30.0  1
 MUX  Var_04    C08   C02  C03  C04    0.17  30.0  1
 MUX  Var_05    H012  C01  C02  C03   -1.29  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
 MUX  plan-1  C03  0.020
 MUX  plan-1  C04  0.020
 MUX  plan-1  O05  0.020
 MUX  plan-1  O06  0.020
 MUX  plan-2  C17  0.020
 MUX  plan-2  C11  0.020
 MUX  plan-2  C10  0.020
 MUX  plan-2  C02  0.020
 MUX  plan-2  O06  0.020
 MUX  plan-2  C07  0.020
 MUX  plan-2  C08  0.020
 MUX  plan-2  C09  0.020
 MUX  plan-2  O12  0.020
 MUX  plan-2  H17  0.020
 MUX  plan-2  H10  0.020
 MUX  plan-2  H09  0.020

