# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 13:57:22 2021
#   Inital geometry file: a 114 line input string
#   Ligand name: [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3
#
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
 QGW  QGW  '[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate'  ligand  44  25  .  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_QGW
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
 QGW  C1   C  CR66  0   0.358  21.6436  171.5566  16.6107
 QGW  C10  C  CH3   0  -0.726  17.8740  177.0430  20.1387
 QGW  C11  C  CR16  0  -0.365  23.8004  172.3849  15.9999
 QGW  C12  C  CR6   0   0.073  24.1240  171.1897  15.3862
 QGW  C13  C  CR6   0   0.348  23.1530  170.1773  15.4096
 QGW  C14  C  CR16  0  -0.387  21.9253  170.3359  16.0144
 QGW  C15  C  C     0   0.540  24.0076  167.9985  15.4576
 QGW  C16  C  CH3   0  -0.774  24.2377  166.8081  14.5857
 QGW  C17  C  CH2   0  -0.511  25.4460  171.0454  14.6831
 QGW  C18  C  CH2   0  -0.421  25.4469  171.6834  13.2896
 QGW  C19  C  CH3   0  -0.662  24.5080  171.0121  12.2988
 QGW  C2   C  CR66  0  -0.077  22.5654  172.5899  16.6181
 QGW  C3   C  CR6   0   0.445  22.2153  173.8523  17.2619
 QGW  C4   C  CR6   0  -0.177  20.8791  173.9258  17.8369
 QGW  C5   C  CR6   0   0.371  20.0530  172.8351  17.7763
 QGW  C6   C  CH3   0  -0.744  18.6724  172.7124  18.3125
 QGW  C7   C  CR5   0  -0.004  20.4641  175.1756  18.4649
 QGW  C8   C  CR5   0   0.337  19.1626  176.6402  19.5058
 QGW  C9   C  CR15  0  -0.575  20.2733  177.4135  19.3757
 QGW  N1   N  N     0  -0.422  19.2927  175.3858  18.9870
 QGW  O1   O  O     0  -0.442  20.4338  171.6994  17.1887
 QGW  O2   O  O     0  -0.432  23.0009  174.7911  17.3093
 QGW  O3   O  O2    0  -0.488  23.4011  168.9899  14.7628
 QGW  O4   O  O     0  -0.411  24.3024  168.1151  16.6129
 QGW  S1   S  S2    0   0.245  21.5216  176.5546  18.5797
 QGW  H1   H  HCH3  0   0.247  17.0525  176.9846  19.4233
 QGW  H2   H  HCH3  0   0.247  17.6242  176.3850  20.9723
 QGW  H3   H  HCH3  0   0.245  17.9227  178.0627  20.5161
 QGW  H4   H  HCR6  0   0.273  24.5238  173.1908  16.0068
 QGW  H5   H  HCR6  0   0.301  21.1936  169.5383  16.0121
 QGW  H6   H  HCH3  0   0.271  24.7355  166.0208  15.1432
 QGW  H7   H  HCH3  0   0.283  23.2898  166.4325  14.1999
 QGW  H8   H  HCH3  0   0.279  24.8515  167.0831  13.7272
 QGW  H9   H  HCH2  0   0.244  25.7453  169.9997  14.5981
 QGW  H10  H  HCH2  0   0.261  26.2118  171.5308  15.2914
 QGW  H11  H  HCH2  0   0.233  26.4691  171.6479  12.9056
 QGW  H12  H  HCH2  0   0.225  25.1914  172.7426  13.3822
 QGW  H13  H  HCH3  0   0.233  24.5857  171.4792  11.3166
 QGW  H14  H  HCH3  0   0.219  24.7468  169.9537  12.1818
 QGW  H15  H  HCH3  0   0.221  23.4651  171.0868  12.6107
 QGW  H16  H  HCH3  0   0.270  18.2964  171.7053  18.1472
 QGW  H17  H  HCH3  0   0.276  18.6449  172.9372  19.3768
 QGW  H18  H  HCH3  0   0.277  18.0059  173.4264  17.8310
 QGW  H19  H  HCR5  0   0.296  20.4135  178.4322  19.7033

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
 QGW  C19  C18  single    1.521  0.020  1.521
 QGW  C18  C17  single    1.533  0.020  1.533
 QGW  C16  C15  single    1.493  0.020  1.493
 QGW  C17  C12  single    1.504  0.020  1.504
 QGW  O3   C15  single    1.354  0.020  1.354
 QGW  O3   C13  single    1.375  0.020  1.375
 QGW  C15  O4   double    1.198  0.020  1.198
 QGW  C13  C12  aromatic  1.403  0.020  1.403
 QGW  C13  C14  aromatic  1.378  0.020  1.378
 QGW  C12  C11  aromatic  1.382  0.020  1.382
 QGW  C11  C2   aromatic  1.396  0.020  1.396
 QGW  C14  C1   aromatic  1.387  0.020  1.387
 QGW  C2   C1   aromatic  1.385  0.020  1.385
 QGW  C2   C3   single    1.460  0.020  1.460
 QGW  C1   O1   single    1.348  0.020  1.348
 QGW  O1   C5   single    1.334  0.020  1.334
 QGW  O2   C3   double    1.225  0.020  1.225
 QGW  C3   C4   single    1.456  0.020  1.456
 QGW  C5   C4   double    1.370  0.020  1.370
 QGW  C5   C6   single    1.486  0.020  1.486
 QGW  C4   C7   single    1.459  0.020  1.459
 QGW  C7   S1   aromatic  1.742  0.020  1.742
 QGW  C7   N1   aromatic  1.300  0.020  1.300
 QGW  S1   C9   aromatic  1.712  0.020  1.712
 QGW  N1   C8   aromatic  1.364  0.020  1.364
 QGW  C8   C9   aromatic  1.360  0.020  1.360
 QGW  C8   C10  single    1.491  0.020  1.491
 QGW  C10  H1   single    0.970  0.020  1.090
 QGW  C10  H2   single    0.970  0.020  1.090
 QGW  C10  H3   single    0.970  0.020  1.090
 QGW  C11  H4   single    0.930  0.020  1.080
 QGW  C14  H5   single    0.930  0.020  1.080
 QGW  C16  H6   single    0.970  0.020  1.090
 QGW  C16  H7   single    0.970  0.020  1.090
 QGW  C16  H8   single    0.970  0.020  1.090
 QGW  C17  H9   single    0.970  0.020  1.090
 QGW  C17  H10  single    0.970  0.020  1.090
 QGW  C18  H11  single    0.970  0.020  1.090
 QGW  C18  H12  single    0.970  0.020  1.090
 QGW  C19  H13  single    0.970  0.020  1.090
 QGW  C19  H14  single    0.970  0.020  1.090
 QGW  C19  H15  single    0.970  0.020  1.090
 QGW  C6   H16  single    0.970  0.020  1.090
 QGW  C6   H17  single    0.970  0.020  1.090
 QGW  C6   H18  single    0.970  0.020  1.090
 QGW  C9   H19  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
 QGW  O1   C1   C2   121.07  3.000
 QGW  O1   C1   C14  117.36  3.000
 QGW  C2   C1   C14  121.58  3.000
 QGW  H3   C10  H2   108.08  3.000
 QGW  H3   C10  H1   108.13  3.000
 QGW  H2   C10  H1   107.24  3.000
 QGW  H3   C10  C8   111.20  3.000
 QGW  H2   C10  C8   111.05  3.000
 QGW  H1   C10  C8   110.98  3.000
 QGW  H4   C11  C2   118.61  3.000
 QGW  H4   C11  C12  119.34  3.000
 QGW  C2   C11  C12  122.06  3.000
 QGW  C17  C12  C13  123.15  3.000
 QGW  C13  C12  C11  117.04  3.000
 QGW  C17  C12  C11  119.76  3.000
 QGW  O3   C13  C14  117.83  3.000
 QGW  C14  C13  C12  122.75  3.000
 QGW  O3   C13  C12  119.37  3.000
 QGW  H5   C14  C13  121.10  3.000
 QGW  H5   C14  C1   120.80  3.000
 QGW  C13  C14  C1   118.09  3.000
 QGW  O4   C15  O3   122.27  3.000
 QGW  O4   C15  C16  127.06  3.000
 QGW  O3   C15  C16  110.68  3.000
 QGW  H8   C16  H7   107.31  3.000
 QGW  H8   C16  H6   109.22  3.000
 QGW  H7   C16  H6   109.30  3.000
 QGW  H8   C16  C15  110.20  3.000
 QGW  H7   C16  C15  110.32  3.000
 QGW  H6   C16  C15  110.43  3.000
 QGW  H10  C17  H9   106.09  3.000
 QGW  H10  C17  C18  108.72  3.000
 QGW  H9   C17  C18  109.15  3.000
 QGW  H10  C17  C12  108.26  3.000
 QGW  H9   C17  C12  111.69  3.000
 QGW  C18  C17  C12  112.68  3.000
 QGW  H12  C18  H11  106.25  3.000
 QGW  H12  C18  C19  109.78  3.000
 QGW  H11  C18  C19  109.53  3.000
 QGW  H12  C18  C17  109.03  3.000
 QGW  H11  C18  C17  107.85  3.000
 QGW  C19  C18  C17  114.09  3.000
 QGW  H15  C19  H14  107.83  3.000
 QGW  H15  C19  H13  107.24  3.000
 QGW  H14  C19  H13  107.65  3.000
 QGW  H15  C19  C18  111.93  3.000
 QGW  H14  C19  C18  111.27  3.000
 QGW  H13  C19  C18  110.71  3.000
 QGW  C3   C2   C11  122.31  3.000
 QGW  C3   C2   C1   119.21  3.000
 QGW  C11  C2   C1   118.48  3.000
 QGW  O2   C3   C4   122.30  3.000
 QGW  C4   C3   C2   115.96  3.000
 QGW  O2   C3   C2   121.73  3.000
 QGW  C7   C4   C5   121.98  3.000
 QGW  C7   C4   C3   118.30  3.000
 QGW  C5   C4   C3   119.72  3.000
 QGW  O1   C5   C6   110.72  3.000
 QGW  C6   C5   C4   127.60  3.000
 QGW  O1   C5   C4   121.68  3.000
 QGW  H18  C6   H17  106.35  3.000
 QGW  H18  C6   H16  109.17  3.000
 QGW  H17  C6   H16  109.34  3.000
 QGW  H18  C6   C5   110.79  3.000
 QGW  H17  C6   C5   111.06  3.000
 QGW  H16  C6   C5   110.05  3.000
 QGW  S1   C7   N1   113.13  3.000
 QGW  N1   C7   C4   124.60  3.000
 QGW  S1   C7   C4   122.27  3.000
 QGW  N1   C8   C9   114.14  3.000
 QGW  C9   C8   C10  126.36  3.000
 QGW  N1   C8   C10  119.50  3.000
 QGW  H19  C9   S1   121.34  3.000
 QGW  H19  C9   C8   127.88  3.000
 QGW  S1   C9   C8   110.78  3.000
 QGW  C8   N1   C7   112.81  3.000
 QGW  C5   O1   C1   122.34  3.000
 QGW  C15  O3   C13  118.15  3.000
 QGW  C9   S1   C7    89.15  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
 QGW  CONST_01  C12  C13  C14  C1      0.00   0.0  0
 QGW  CONST_02  C12  C11  C2   C1      0.00   0.0  0
 QGW  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 QGW  CONST_04  C14  C1   C2   C11     0.00   0.0  0
 QGW  CONST_05  C2   C11  C12  C13     0.00   0.0  0
 QGW  CONST_06  C2   C1   C14  C13     0.00   0.0  0
 QGW  CONST_07  C8   C9   S1   C7      0.00   0.0  0
 QGW  CONST_08  C9   C8   N1   C7      0.00   0.0  0
 QGW  CONST_09  S1   C7   N1   C8      0.00   0.0  0
 QGW  CONST_10  N1   C7   S1   C9      0.00   0.0  0
 QGW  CONST_11  S1   C9   C8   N1      0.00   0.0  0
 QGW  CONST_12  C9   S1   C7   C4    180.00   0.0  0
 QGW  CONST_13  C8   N1   C7   C4    180.00   0.0  0
 QGW  CONST_14  O3   C13  C14  C1    180.00   0.0  0
 QGW  CONST_15  C7   N1   C8   C10   180.00   0.0  0
 QGW  CONST_16  S1   C9   C8   C10   180.00   0.0  0
 QGW  CONST_17  O3   C13  C12  C11   180.00   0.0  0
 QGW  CONST_18  C17  C12  C13  C14   180.00   0.0  0
 QGW  CONST_19  C2   C11  C12  C17   180.00   0.0  0
 QGW  CONST_20  H4   C11  C2   C1    180.00   0.0  0
 QGW  CONST_21  H5   C14  C13  C12   180.00   0.0  0
 QGW  CONST_22  H19  C9   S1   C7    180.00   0.0  0
 QGW  Var_01    C4   C3   C2   C1     -1.06  30.0  1
 QGW  Var_02    C4   C5   O1   C1     -0.58  30.0  1
 QGW  Var_03    C5   C4   C3   C2      1.45  30.0  1
 QGW  Var_04    O1   C5   C4   C3     -0.68  30.0  1
 QGW  Var_05    S1   C7   C4   C3     -1.48  30.0  2
 QGW  Var_06    C18  C17  C12  C11   -79.39  30.0  3
 QGW  Var_07    H16  C6   C5   C4   -177.37  30.0  3
 QGW  Var_08    H1   C10  C8   C9    119.54  30.0  2
 QGW  Var_09    C19  C18  C17  C12   -65.22  30.0  2
 QGW  Var_10    C16  C15  O3   C13  -178.03  30.0  3
 QGW  Var_11    H13  C19  C18  C17  -177.41  30.0  3
 QGW  Var_12    H6   C16  C15  O3    179.28  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
 QGW  plan-1  C10  0.020
 QGW  plan-1  C4   0.020
 QGW  plan-1  C7   0.020
 QGW  plan-1  C8   0.020
 QGW  plan-1  C9   0.020
 QGW  plan-1  N1   0.020
 QGW  plan-1  S1   0.020
 QGW  plan-1  H19  0.020
 QGW  plan-2  C1   0.020
 QGW  plan-2  C11  0.020
 QGW  plan-2  C12  0.020
 QGW  plan-2  C13  0.020
 QGW  plan-2  C14  0.020
 QGW  plan-2  C17  0.020
 QGW  plan-2  C2   0.020
 QGW  plan-2  C3   0.020
 QGW  plan-2  O1   0.020
 QGW  plan-2  O3   0.020
 QGW  plan-2  H4   0.020
 QGW  plan-2  H5   0.020
 QGW  plan-3  C2   0.020
 QGW  plan-3  C3   0.020
 QGW  plan-3  C4   0.020
 QGW  plan-3  O2   0.020
 QGW  plan-4  C15  0.020
 QGW  plan-4  C16  0.020
 QGW  plan-4  O3   0.020
 QGW  plan-4  O4   0.020

