# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:52:29 2021
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OC)c2C=C(CCNC(=O)c3ccccc3I)C(=O)Nc12
#
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
 MU7  MU7  N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide  ligand  46  27  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MU7
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
 MU7  I    I  I     0   0.067   2.5553  -6.8828  21.8308
 MU7  C18  C  CR6   0  -0.258   2.4485  -7.7777  19.9256
 MU7  C17  C  CR16  0  -0.222   1.2181  -8.2775  19.5229
 MU7  C16  C  CR16  0  -0.245   1.1025  -8.9147  18.2947
 MU7  C15  C  CR16  0  -0.242   2.2145  -9.0662  17.4811
 MU7  C14  C  CR16  0  -0.256   3.4421  -8.5758  17.8984
 MU7  C13  C  CR6   0   0.013   3.5765  -7.9199  19.1210
 MU7  C12  C  C     0   0.486   4.9085  -7.3360  19.4865
 MU7  O3   O  O     0  -0.471   5.0345  -6.1487  19.7401
 MU7  N1   N  NH1   0  -0.615   5.9225  -8.2125  19.4714
 MU7  C11  C  CH2   0  -0.287   7.2795  -7.8511  19.8135
 MU7  C10  C  CH2   0  -0.511   7.5301  -7.9142  21.3246
 MU7  C9   C  CR6   0  -0.100   8.9188  -7.4899  21.6877
 MU7  C19  C  CR16  0  -0.196   9.1818  -6.2897  22.2501
 MU7  C6   C  CR66  0  -0.070  10.5094  -5.8732  22.5862
 MU7  C4   C  CR6   0   0.292  10.8034  -4.6278  23.1779
 MU7  O1   O  O2    0  -0.492   9.7804  -3.7700  23.4434
 MU7  C5   C  CH3   0  -0.410   9.3307  -3.7952  24.7928
 MU7  C3   C  CR16  0  -0.344  12.1058  -4.2961  23.4622
 MU7  C2   C  CR16  0  -0.393  13.1481  -5.1825  23.1631
 MU7  C8   C  CR6   0   0.524  10.0127  -8.4131  21.3958
 MU7  O2   O  O     0  -0.483   9.8555  -9.5206  20.8936
 MU7  N    N  NR16  0  -0.744  11.2622  -7.9620  21.7211
 MU7  C7   C  CR66  0   0.310  11.5538  -6.7519  22.2939
 MU7  C1   C  CR6   0   0.353  12.8887  -6.4076  22.5848
 MU7  O    O  O2    0  -0.481  13.8076  -7.3345  22.2551
 MU7  C    C  CH3   0  -0.434  15.1676  -7.0561  22.5281
 MU7  H1   H  HCR6  0   0.283   0.3469  -8.1760  20.1553
 MU7  H2   H  HCR6  0   0.275   0.1386  -9.2937  17.9825
 MU7  H3   H  HCR6  0   0.272   2.1294  -9.5638  16.5245
 MU7  H4   H  HCR6  0   0.277   4.3088  -8.6880  17.2592
 MU7  H5   H  HNH1  0   0.411   5.7130  -9.1906  19.3508
 MU7  H6   H  HCH2  0   0.265   7.9462  -8.5343  19.2902
 MU7  H7   H  HCH2  0   0.253   7.4826  -6.8469  19.4426
 MU7  H8   H  HCH2  0   0.257   6.8143  -7.2644  21.8308
 MU7  H9   H  HCH2  0   0.253   7.3434  -8.9324  21.6744
 MU7  H10  H  HCR6  0   0.267   8.3618  -5.6126  22.4570
 MU7  H11  H  HCH3  0   0.228  10.1212  -3.4941  25.4849
 MU7  H12  H  HCH3  0   0.243   8.5059  -3.0902  24.8711
 MU7  H13  H  HCH3  0   0.222   8.9755  -4.7890  25.0785
 MU7  H14  H  HCR6  0   0.272  12.3384  -3.3399  23.9129
 MU7  H15  H  HCR6  0   0.293  14.1609  -4.8836  23.3955
 MU7  H16  H  HNR6  0   0.414  12.0299  -8.5887  21.5160
 MU7  H17  H  HCH3  0   0.264  15.7332  -7.9230  22.1972
 MU7  H18  H  HCH3  0   0.233  15.5164  -6.1757  21.9828
 MU7  H19  H  HCH3  0   0.233  15.3413  -6.9052  23.5962

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
 MU7  C15  C14  aromatic  1.386  0.020  1.386
 MU7  C15  C16  aromatic  1.386  0.020  1.386
 MU7  C14  C13  aromatic  1.394  0.020  1.394
 MU7  C16  C17  aromatic  1.388  0.020  1.388
 MU7  C13  C12  single    1.500  0.020  1.500
 MU7  C13  C18  aromatic  1.393  0.020  1.393
 MU7  O3   C12  double    1.221  0.020  1.221
 MU7  C12  N1   single    1.340  0.020  1.340
 MU7  C17  C18  aromatic  1.388  0.020  1.388
 MU7  N1   C11  single    1.445  0.020  1.445
 MU7  C11  C10  single    1.533  0.020  1.533
 MU7  O2   C8   double    1.226  0.020  1.226
 MU7  C8   N    single    1.368  0.020  1.368
 MU7  C8   C9   single    1.461  0.020  1.461
 MU7  C10  C9   single    1.497  0.020  1.497
 MU7  N    C7   single    1.370  0.020  1.370
 MU7  C9   C19  double    1.351  0.020  1.351
 MU7  O    C    single    1.415  0.020  1.415
 MU7  O    C1   single    1.346  0.020  1.346
 MU7  C7   C1   aromatic  1.409  0.020  1.409
 MU7  C7   C6   aromatic  1.396  0.020  1.396
 MU7  C19  C6   single    1.431  0.020  1.431
 MU7  C1   C2   aromatic  1.379  0.020  1.379
 MU7  C6   C4   aromatic  1.410  0.020  1.410
 MU7  C2   C3   aromatic  1.401  0.020  1.401
 MU7  C4   C3   aromatic  1.374  0.020  1.374
 MU7  C4   O1   single    1.361  0.020  1.361
 MU7  C5   O1   single    1.423  0.020  1.423
 MU7  C18  I    single    2.108  0.020  2.108
 MU7  C17  H1   single    0.930  0.020  1.080
 MU7  C16  H2   single    0.930  0.020  1.080
 MU7  C15  H3   single    0.930  0.020  1.080
 MU7  C14  H4   single    0.930  0.020  1.080
 MU7  N1   H5   single    0.860  0.020  1.020
 MU7  C11  H6   single    0.970  0.020  1.090
 MU7  C11  H7   single    0.970  0.020  1.090
 MU7  C10  H8   single    0.970  0.020  1.090
 MU7  C10  H9   single    0.970  0.020  1.090
 MU7  C19  H10  single    0.930  0.020  1.080
 MU7  C5   H11  single    0.970  0.020  1.090
 MU7  C5   H12  single    0.970  0.020  1.090
 MU7  C5   H13  single    0.970  0.020  1.090
 MU7  C3   H14  single    0.930  0.020  1.080
 MU7  C2   H15  single    0.930  0.020  1.080
 MU7  N    H16  single    0.860  0.020  1.020
 MU7  C    H17  single    0.970  0.020  1.090
 MU7  C    H18  single    0.970  0.020  1.090
 MU7  C    H19  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
 MU7  C13  C18  C17  120.90  3.000
 MU7  C17  C18  I    117.40  3.000
 MU7  C13  C18  I    121.64  3.000
 MU7  H1   C17  C16  119.56  3.000
 MU7  H1   C17  C18  120.72  3.000
 MU7  C16  C17  C18  119.72  3.000
 MU7  H2   C16  C15  120.47  3.000
 MU7  H2   C16  C17  119.36  3.000
 MU7  C15  C16  C17  120.17  3.000
 MU7  H3   C15  C14  119.91  3.000
 MU7  H3   C15  C16  120.42  3.000
 MU7  C14  C15  C16  119.67  3.000
 MU7  H4   C14  C13  119.30  3.000
 MU7  H4   C14  C15  119.64  3.000
 MU7  C13  C14  C15  121.06  3.000
 MU7  C12  C13  C14  118.86  3.000
 MU7  C12  C13  C18  122.60  3.000
 MU7  C14  C13  C18  118.47  3.000
 MU7  N1   C12  O3   124.07  3.000
 MU7  N1   C12  C13  114.49  3.000
 MU7  O3   C12  C13  121.41  3.000
 MU7  H5   N1   C11  117.79  3.000
 MU7  H5   N1   C12  118.61  3.000
 MU7  C11  N1   C12  122.96  3.000
 MU7  H7   C11  H6   107.49  3.000
 MU7  H7   C11  C10  110.06  3.000
 MU7  H6   C11  C10  110.36  3.000
 MU7  H7   C11  N1   108.96  3.000
 MU7  H6   C11  N1   107.71  3.000
 MU7  C10  C11  N1   112.11  3.000
 MU7  H9   C10  H8   107.12  3.000
 MU7  H9   C10  C9   110.18  3.000
 MU7  H8   C10  C9   109.10  3.000
 MU7  H9   C10  C11  109.03  3.000
 MU7  H8   C10  C11  108.99  3.000
 MU7  C9   C10  C11  112.27  3.000
 MU7  C8   C9   C19  119.92  3.000
 MU7  C19  C9   C10  122.23  3.000
 MU7  C8   C9   C10  117.85  3.000
 MU7  H10  C19  C6   118.37  3.000
 MU7  H10  C19  C9   119.16  3.000
 MU7  C6   C19  C9   122.46  3.000
 MU7  C7   C6   C4   119.21  3.000
 MU7  C4   C6   C19  123.30  3.000
 MU7  C7   C6   C19  117.49  3.000
 MU7  C3   C4   O1   121.33  3.000
 MU7  O1   C4   C6   118.81  3.000
 MU7  C3   C4   C6   119.86  3.000
 MU7  C5   O1   C4   114.29  3.000
 MU7  H13  C5   H12  108.90  3.000
 MU7  H13  C5   H11  108.66  3.000
 MU7  H12  C5   H11  108.92  3.000
 MU7  H13  C5   O1   111.51  3.000
 MU7  H12  C5   O1   107.24  3.000
 MU7  H11  C5   O1   111.54  3.000
 MU7  H14  C3   C2   119.22  3.000
 MU7  H14  C3   C4   120.21  3.000
 MU7  C2   C3   C4   120.57  3.000
 MU7  H15  C2   C1   120.79  3.000
 MU7  H15  C2   C3   118.43  3.000
 MU7  C1   C2   C3   120.78  3.000
 MU7  N    C8   O2   120.82  3.000
 MU7  N    C8   C9   115.35  3.000
 MU7  O2   C8   C9   123.83  3.000
 MU7  H16  N    C7   118.05  3.000
 MU7  H16  N    C8   116.14  3.000
 MU7  C7   N    C8   125.81  3.000
 MU7  C1   C7   N    120.25  3.000
 MU7  C1   C7   C6   120.78  3.000
 MU7  N    C7   C6   118.97  3.000
 MU7  O    C1   C7   115.33  3.000
 MU7  C7   C1   C2   118.80  3.000
 MU7  O    C1   C2   125.86  3.000
 MU7  C    O    C1   118.26  3.000
 MU7  H19  C    H18  109.01  3.000
 MU7  H19  C    H17  108.97  3.000
 MU7  H18  C    H17  108.95  3.000
 MU7  H19  C    O    111.63  3.000
 MU7  H18  C    O    111.66  3.000
 MU7  H17  C    O    106.53  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
 MU7  CONST_01  C15  C14  C13  C18     0.00   0.0  0
 MU7  CONST_02  C15  C16  C17  C18     0.00   0.0  0
 MU7  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 MU7  CONST_04  C14  C13  C18  C17     0.00   0.0  0
 MU7  CONST_05  C13  C14  C15  C16     0.00   0.0  0
 MU7  CONST_06  C13  C18  C17  C16     0.00   0.0  0
 MU7  CONST_07  C2   C1   C7   C6      0.00   0.0  0
 MU7  CONST_08  C2   C3   C4   C6      0.00   0.0  0
 MU7  CONST_09  C1   C7   C6   C4      0.00   0.0  0
 MU7  CONST_10  C1   C2   C3   C4      0.00   0.0  0
 MU7  CONST_11  C7   C1   C2   C3      0.00   0.0  0
 MU7  CONST_12  C7   C6   C4   C3      0.00   0.0  0
 MU7  CONST_13  C7   N    C8   C9      0.00   0.0  0
 MU7  CONST_14  C14  C13  C18  I     180.00   0.0  0
 MU7  CONST_15  C16  C17  C18  I     180.00   0.0  0
 MU7  CONST_16  C12  C13  C18  C17   180.00   0.0  0
 MU7  CONST_17  C12  C13  C14  C15   180.00   0.0  0
 MU7  CONST_18  O1   C4   C6   C19     0.00   0.0  0
 MU7  CONST_19  O    C1   C7   C6    180.00   0.0  0
 MU7  CONST_20  C7   C6   C4   O1    180.00   0.0  0
 MU7  CONST_21  C2   C3   C4   O1    180.00   0.0  0
 MU7  CONST_22  O    C1   C2   C3    180.00   0.0  0
 MU7  CONST_23  O    C1   C7   N       0.00   0.0  0
 MU7  CONST_24  C7   N    C8   O2    180.00   0.0  0
 MU7  CONST_25  H4   C14  C13  C18   180.00   0.0  0
 MU7  CONST_26  H2   C16  C17  C18   180.00   0.0  0
 MU7  CONST_27  H3   C15  C16  C17   180.00   0.0  0
 MU7  CONST_28  H1   C17  C16  C15   180.00   0.0  0
 MU7  CONST_29  H14  C3   C4   C6    180.00   0.0  0
 MU7  CONST_30  H15  C2   C3   C4    180.00   0.0  0
 MU7  CONST_31  H16  N    C8   C9    180.00   0.0  0
 MU7  CONST_32  C11  N1   C12  C13   180.00   0.0  0
 MU7  CONST_33  H5   N1   C12  C13     0.00   0.0  0
 MU7  CONST_34  C11  N1   C12  O3      0.00   0.0  0
 MU7  Var_01    O3   C12  C13  C18   -54.60  30.0  2
 MU7  Var_02    C8   C9   C10  C11   -74.00  30.0  3
 MU7  Var_03    C3   C4   O1   C5    -82.15  30.0  2
 MU7  Var_04    C9   C10  C11  N1   -177.80  30.0  3
 MU7  Var_05    H11  C5   O1   C4     62.04  30.0  3
 MU7  Var_06    H17  C    O    C1    179.57  30.0  3
 MU7  Var_07    C10  C11  N1   C12    85.18  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
 MU7  plan-1  I    0.020
 MU7  plan-1  C18  0.020
 MU7  plan-1  C17  0.020
 MU7  plan-1  C16  0.020
 MU7  plan-1  C15  0.020
 MU7  plan-1  C14  0.020
 MU7  plan-1  C13  0.020
 MU7  plan-1  C12  0.020
 MU7  plan-1  H1   0.020
 MU7  plan-1  H2   0.020
 MU7  plan-1  H3   0.020
 MU7  plan-1  H4   0.020
 MU7  plan-2  C10  0.020
 MU7  plan-2  C9   0.020
 MU7  plan-2  C19  0.020
 MU7  plan-2  C6   0.020
 MU7  plan-2  C4   0.020
 MU7  plan-2  O1   0.020
 MU7  plan-2  C3   0.020
 MU7  plan-2  C2   0.020
 MU7  plan-2  C8   0.020
 MU7  plan-2  O2   0.020
 MU7  plan-2  N    0.020
 MU7  plan-2  C7   0.020
 MU7  plan-2  C1   0.020
 MU7  plan-2  O    0.020
 MU7  plan-2  H10  0.020
 MU7  plan-2  H14  0.020
 MU7  plan-2  H15  0.020
 MU7  plan-2  H16  0.020
 MU7  plan-3  C13  0.020
 MU7  plan-3  C12  0.020
 MU7  plan-3  O3   0.020
 MU7  plan-3  N1   0.020
 MU7  plan-3  C11  0.020
 MU7  plan-3  H5   0.020

