# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:09:48 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2
#
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
 MT6  MT6  'methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate'  ligand  31  20  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MT6
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
 MT6  C8   C  CR16  0  -0.318  -1.5774  -0.0721   0.0013
 MT6  C7   C  CR6   0   0.029  -0.5843   0.9045   0.0072
 MT6  C5   C  CR15  0  -0.392   1.9612   1.2916   0.0024
 MT6  C6   C  CR5   0   0.407   0.8237   0.5500   0.0109
 MT6  N1   N  NR16  0  -0.677   5.1182  -0.7043   0.0198
 MT6  C2   C  CR16  0   0.042   4.5360  -1.9333   0.0337
 MT6  C4   C  CR56  0  -0.185   3.0367   0.3585   0.0116
 MT6  O3   O  O     0  -0.444  -3.6330  -1.9863  -0.0022
 MT6  O4   O  O2    0  -0.456  -5.1693  -0.3708  -0.0148
 MT6  C15  C  CH3   0  -0.424  -6.2162  -1.3426  -0.0179
 MT6  C9   C  CR6   0  -0.061  -2.9224   0.2841  -0.0028
 MT6  C10  C  CR16  0  -0.278  -3.2881   1.6275  -0.0009
 MT6  C13  C  CR16  0  -0.218  -2.3008   2.6032   0.0054
 MT6  C11  C  CR16  0  -0.313  -0.9636   2.2501   0.0095
 MT6  O2   O  O     0  -0.458   1.1297  -0.7820   0.0243
 MT6  C12  C  CR56  0   0.482   2.4609  -0.8930   0.0251
 MT6  C1   C  CR16  0  -0.459   3.1887  -2.0963   0.0369
 MT6  C3   C  CR6   0   0.489   4.4632   0.5157   0.0077
 MT6  O1   O  O     0  -0.485   5.0782   1.5746  -0.0053
 MT6  H1   H  HCR6  0   0.265  -1.3142  -1.1210  -0.0004
 MT6  H2   H  HCR5  0   0.274   2.0314   2.3670  -0.0085
 MT6  H3   H  HNR6  0   0.426   6.1286  -0.6688   0.0175
 MT6  H4   H  HCR6  0   0.319   5.2203  -2.7679   0.0412
 MT6  H5   H  HCH3  0   0.255  -7.1443  -0.7796  -0.0307
 MT6  H6   H  HCH3  0   0.242  -6.1652  -1.9777  -0.9016
 MT6  H7   H  HCH3  0   0.243  -6.1817  -1.9644   0.8761
 MT6  H8   H  HCR6  0   0.270  -4.3278   1.9229  -0.0038
 MT6  H9   H  HCR6  0   0.272  -2.5771   3.6488   0.0080
 MT6  H10  H  HCR6  0   0.264  -0.2108   3.0276   0.0152
 MT6  H11  H  HCR6  0   0.291   2.7338  -3.0745   0.0492
 MT6  C14  C  C     0   0.601  -3.9248  -0.8148  -0.0071

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
 MT6  C13  C10  aromatic  1.388  0.020  1.388
 MT6  C13  C11  aromatic  1.383  0.020  1.383
 MT6  C10  C9   aromatic  1.392  0.020  1.392
 MT6  O4   C14  single    1.321  0.020  1.321
 MT6  O4   C15  single    1.428  0.020  1.428
 MT6  C11  C7   aromatic  1.398  0.020  1.398
 MT6  C9   C14  single    1.487  0.020  1.487
 MT6  C9   C8   aromatic  1.391  0.020  1.391
 MT6  C14  O3   double    1.207  0.020  1.207
 MT6  C7   C8   aromatic  1.393  0.020  1.393
 MT6  C7   C6   single    1.452  0.020  1.452
 MT6  C6   C5   aromatic  1.358  0.020  1.358
 MT6  C6   O2   aromatic  1.367  0.020  1.367
 MT6  C5   C4   aromatic  1.424  0.020  1.424
 MT6  O2   C12  aromatic  1.336  0.020  1.336
 MT6  C4   C12  aromatic  1.378  0.020  1.378
 MT6  C4   C3   single    1.435  0.020  1.435
 MT6  O1   C3   double    1.225  0.020  1.225
 MT6  C12  C1   single    1.406  0.020  1.406
 MT6  C3   N1   single    1.385  0.020  1.385
 MT6  N1   C2   single    1.360  0.020  1.360
 MT6  C1   C2   double    1.357  0.020  1.357
 MT6  C8   H1   single    0.930  0.020  1.080
 MT6  C5   H2   single    0.930  0.020  1.080
 MT6  N1   H3   single    0.860  0.020  1.020
 MT6  C2   H4   single    0.930  0.020  1.080
 MT6  C15  H5   single    0.970  0.020  1.090
 MT6  C15  H6   single    0.970  0.020  1.090
 MT6  C15  H7   single    0.970  0.020  1.090
 MT6  C10  H8   single    0.930  0.020  1.080
 MT6  C13  H9   single    0.930  0.020  1.080
 MT6  C11  H10  single    0.930  0.020  1.080
 MT6  C1   H11  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
 MT6  H1   C8   C9   118.92  3.000
 MT6  H1   C8   C7   120.44  3.000
 MT6  C9   C8   C7   120.65  3.000
 MT6  C11  C7   C6   119.88  3.000
 MT6  C6   C7   C8   121.35  3.000
 MT6  C11  C7   C8   118.78  3.000
 MT6  H2   C5   C4   127.22  3.000
 MT6  H2   C5   C6   126.84  3.000
 MT6  C4   C5   C6   105.94  3.000
 MT6  O2   C6   C5   110.17  3.000
 MT6  O2   C6   C7   117.07  3.000
 MT6  C5   C6   C7   132.76  3.000
 MT6  H3   N1   C3   116.21  3.000
 MT6  H3   N1   C2   117.36  3.000
 MT6  C3   N1   C2   126.43  3.000
 MT6  H4   C2   C1   122.45  3.000
 MT6  H4   C2   N1   115.31  3.000
 MT6  C1   C2   N1   122.24  3.000
 MT6  C3   C4   C12  121.00  3.000
 MT6  C3   C4   C5   132.76  3.000
 MT6  C12  C4   C5   106.25  3.000
 MT6  C15  O4   C14  117.50  3.000
 MT6  H7   C15  H6   109.35  3.000
 MT6  H7   C15  H5   109.43  3.000
 MT6  H6   C15  H5   109.44  3.000
 MT6  H7   C15  O4   111.30  3.000
 MT6  H6   C15  O4   111.35  3.000
 MT6  H5   C15  O4   105.89  3.000
 MT6  C10  C9   C14  122.40  3.000
 MT6  C14  C9   C8   117.54  3.000
 MT6  C10  C9   C8   120.06  3.000
 MT6  H8   C10  C13  119.48  3.000
 MT6  H8   C10  C9   121.09  3.000
 MT6  C13  C10  C9   119.43  3.000
 MT6  H9   C13  C11  119.59  3.000
 MT6  H9   C13  C10  119.86  3.000
 MT6  C11  C13  C10  120.55  3.000
 MT6  H10  C11  C13  119.29  3.000
 MT6  H10  C11  C7   120.18  3.000
 MT6  C13  C11  C7   120.54  3.000
 MT6  C12  O2   C6   107.70  3.000
 MT6  C1   C12  O2   125.93  3.000
 MT6  C1   C12  C4   124.13  3.000
 MT6  O2   C12  C4   109.94  3.000
 MT6  H11  C1   C12  123.90  3.000
 MT6  H11  C1   C2   121.84  3.000
 MT6  C12  C1   C2   114.26  3.000
 MT6  O1   C3   C4   126.44  3.000
 MT6  O1   C3   N1   121.63  3.000
 MT6  C4   C3   N1   111.93  3.000
 MT6  C9   C14  O4   112.74  3.000
 MT6  C9   C14  O3   123.64  3.000
 MT6  O4   C14  O3   123.62  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
 MT6  CONST_01  C13  C10  C9   C8      0.00   0.0  0
 MT6  CONST_02  C13  C11  C7   C8      0.00   0.0  0
 MT6  CONST_03  C5   C6   C7   C8    180.00   0.0  0
 MT6  CONST_04  O2   C6   C7   C8      0.00   0.0  0
 MT6  CONST_05  C10  C13  C11  C7      0.00   0.0  0
 MT6  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 MT6  CONST_07  C4   C5   C6   C7    180.00   0.0  0
 MT6  CONST_08  C12  O2   C6   C7    180.00   0.0  0
 MT6  CONST_09  C11  C7   C6   C5      0.00   0.0  0
 MT6  CONST_10  C12  O2   C6   C5      0.00   0.0  0
 MT6  CONST_11  O2   C12  C4   C5      0.00   0.0  0
 MT6  CONST_12  C13  C11  C7   C6    180.00   0.0  0
 MT6  CONST_13  C9   C8   C7   C6    180.00   0.0  0
 MT6  CONST_14  C12  C4   C5   C6      0.00   0.0  0
 MT6  CONST_15  C4   C12  O2   C6      0.00   0.0  0
 MT6  CONST_16  O2   C6   C5   C4      0.00   0.0  0
 MT6  CONST_17  C11  C13  C10  C9      0.00   0.0  0
 MT6  CONST_18  C11  C7   C8   C9      0.00   0.0  0
 MT6  CONST_19  O2   C6   C7   C11   180.00   0.0  0
 MT6  CONST_20  C4   C3   N1   C2      0.00   0.0  0
 MT6  CONST_21  C14  C9   C8   C7    180.00   0.0  0
 MT6  CONST_22  C13  C10  C9   C14   180.00   0.0  0
 MT6  CONST_23  O1   C3   N1   C2    180.00   0.0  0
 MT6  CONST_24  H8   C10  C9   C8    180.00   0.0  0
 MT6  CONST_25  H10  C11  C7   C8    180.00   0.0  0
 MT6  CONST_26  H9   C13  C11  C7    180.00   0.0  0
 MT6  CONST_27  H2   C5   C6   C7      0.00   0.0  0
 MT6  CONST_28  H1   C8   C7   C6      0.00   0.0  0
 MT6  CONST_29  H3   N1   C3   C4    180.00   0.0  0
 MT6  Var_01    O4   C14  C9   C8   -179.82  30.0  2
 MT6  Var_02    C9   C14  O4   C15  -179.93  30.0  3
 MT6  Var_03    H5   C15  O4   C14  -179.64  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
 MT6  plan-1  C8   0.020
 MT6  plan-1  C7   0.020
 MT6  plan-1  C6   0.020
 MT6  plan-1  C9   0.020
 MT6  plan-1  C10  0.020
 MT6  plan-1  C13  0.020
 MT6  plan-1  C11  0.020
 MT6  plan-1  H1   0.020
 MT6  plan-1  H8   0.020
 MT6  plan-1  H9   0.020
 MT6  plan-1  H10  0.020
 MT6  plan-1  C14  0.020
 MT6  plan-2  C7   0.020
 MT6  plan-2  C5   0.020
 MT6  plan-2  C6   0.020
 MT6  plan-2  N1   0.020
 MT6  plan-2  C2   0.020
 MT6  plan-2  C4   0.020
 MT6  plan-2  O2   0.020
 MT6  plan-2  C12  0.020
 MT6  plan-2  C1   0.020
 MT6  plan-2  C3   0.020
 MT6  plan-2  O1   0.020
 MT6  plan-2  H2   0.020
 MT6  plan-2  H3   0.020
 MT6  plan-2  H4   0.020
 MT6  plan-2  H11  0.020
 MT6  plan-3  O3   0.020
 MT6  plan-3  O4   0.020
 MT6  plan-3  C9   0.020
 MT6  plan-3  C14  0.020

