# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 29 04:49:59 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)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
 00J  00J  N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide  ligand  61  34  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_00J
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
 00J  O30   O  O     0  -0.488  -9.1112   0.2709   0.5801
 00J  C26   C  C     0   0.448  -8.0379  -0.2164   0.2472
 00J  N28   N  NH1   0  -0.638  -7.8703  -1.5368   0.0624
 00J  C2    C  CH3   0  -0.516  -8.9594  -2.4751   0.2014
 00J  C25   C  CR5   0  -0.168  -6.8308   0.6057   0.0275
 00J  C21   C  CR56  0   0.118  -5.4463   0.2429   0.2179
 00J  C6    C  CR16  0  -0.382  -4.7500  -0.8709   0.6890
 00J  C24   C  CR56  0   0.356  -4.7209   1.3778  -0.1398
 00J  O31   O  O     0  -0.449  -5.5609   2.3630  -0.5217
 00J  C17   C  CR5   0   0.378  -6.8276   1.8936  -0.4104
 00J  C1    C  CH3   0  -0.753  -7.8995   2.8375  -0.7899
 00J  C10   C  CR16  0  -0.397  -3.3425   1.4681  -0.0922
 00J  C19   C  CR6   0   0.299  -2.6878   0.3404   0.3672
 00J  C4    C  CR16  0  -0.291  -3.3700  -0.8135   0.7588
 00J  O34   O  O2    0  -0.501  -1.3178   0.3892   0.4946
 00J  C22   C  CR6   0   0.445  -0.5454  -0.2676  -0.3900
 00J  C7    C  CR16  0  -0.430  -1.0035  -0.8679  -1.5339
 00J  C20   C  CR66  0  -0.040   0.8399  -0.3115  -0.0879
 00J  C5    C  CR16  0  -0.278   1.4077   0.2813   1.0563
 00J  C23   C  CR66  0   0.227   1.6860  -0.9978  -0.9962
 00J  N27   N  N     0  -0.455   1.2182  -1.5895  -2.1258
 00J  C8    C  CR16  0  -0.083  -0.0634  -1.5109  -2.3603
 00J  C9    C  CR16  0  -0.419   3.0628  -1.0750  -0.7261
 00J  C18   C  CR6   0   0.407   3.5973  -0.4936   0.4031
 00J  C3    C  CR16  0  -0.370   2.7526   0.1997   1.3005
 00J  O33   O  O2    0  -0.463   4.9189  -0.6305   0.5879
 00J  C16   C  CH2   0  -0.227   5.5448   0.0285   1.6767
 00J  C15   C  CH2   0  -0.291   7.0136  -0.3316   1.6765
 00J  N29   N  NT    0  -0.417   7.7050  -0.0313   0.4420
 00J  C11   C  CH2   0  -0.302   9.0558  -0.5626   0.4675
 00J  C12   C  CH2   0  -0.311   7.7388   1.3847   0.1265
 00J  C14   C  CH2   0  -0.184   8.4684   1.6069  -1.1851
 00J  O32   O  O2    0  -0.485   9.7754   1.0784  -1.1568
 00J  C13   C  CH2   0  -0.189   9.7500  -0.2990  -0.8537
 00J  H28   H  HNH1  0   0.409  -7.0320  -1.8634  -0.3887
 00J  H21C  H  HCH3  0   0.237  -9.7194  -2.3418  -0.5703
 00J  H22C  H  HCH3  0   0.252  -8.5569  -3.4806   0.1189
 00J  H23C  H  HCH3  0   0.244  -9.4379  -2.3765   1.1745
 00J  H6    H  HCR6  0   0.263  -5.2626  -1.7650   1.0161
 00J  H4    H  HCR6  0   0.283  -2.8136  -1.6635   1.1320
 00J  H10   H  HCR6  0   0.292  -2.8079   2.3633  -0.3817
 00J  H11C  H  HCH3  0   0.269  -7.9880   3.6379  -0.0524
 00J  H12C  H  HCH3  0   0.265  -7.6846   3.2993  -1.7540
 00J  H13C  H  HCH3  0   0.268  -8.8558   2.3287  -0.8488
 00J  H7    H  HCR6  0   0.288  -2.0454  -0.8628  -1.8201
 00J  H8    H  HCR6  0   0.266  -0.4210  -1.9838  -3.2692
 00J  H5    H  HCR6  0   0.271   0.7833   0.8120   1.7617
 00J  H3    H  HCR6  0   0.287   3.1460   0.6679   2.1916
 00J  H9    H  HCR6  0   0.263   3.7003  -1.6047  -1.4231
 00J  H161  H  HCH2  0   0.235   5.3958   1.1107   1.6035
 00J  H162  H  HCH2  0   0.247   5.1186  -0.2954   2.6319
 00J  H151  H  HCH2  0   0.209   7.4639   0.1796   2.5449
 00J  H152  H  HCH2  0   0.246   7.1127  -1.4038   1.8669
 00J  H111  H  HCH2  0   0.196   9.6516  -0.1248   1.2880
 00J  H112  H  HCH2  0   0.242   9.0184  -1.6413   0.6403
 00J  H121  H  HCH2  0   0.246   6.7244   1.7725   0.0121
 00J  H122  H  HCH2  0   0.198   8.2225   1.9707   0.9279
 00J  H131  H  HCH2  0   0.236  10.7842  -0.6434  -0.8082
 00J  H132  H  HCH2  0   0.200   9.2415  -0.8590  -1.6515
 00J  H141  H  HCH2  0   0.200   7.8883   1.1514  -2.0004
 00J  H142  H  HCH2  0   0.236   8.5516   2.6754  -1.3893

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
 00J  O30  C26   double    1.225  0.020  1.225
 00J  C26  N28   single    1.344  0.020  1.344
 00J  C26  C25   single    1.477  0.020  1.477
 00J  N28  C2    single    1.444  0.020  1.444
 00J  C25  C21   aromatic  1.444  0.020  1.444
 00J  C25  C17   aromatic  1.360  0.020  1.360
 00J  C21  C6    aromatic  1.395  0.020  1.395
 00J  C21  C24   aromatic  1.394  0.020  1.394
 00J  C6   C4    aromatic  1.383  0.020  1.383
 00J  C24  O31   aromatic  1.350  0.020  1.350
 00J  C24  C10   aromatic  1.382  0.020  1.382
 00J  O31  C17   aromatic  1.355  0.020  1.355
 00J  C17  C1    single    1.478  0.020  1.478
 00J  C10  C19   aromatic  1.383  0.020  1.383
 00J  C19  C4    aromatic  1.397  0.020  1.397
 00J  C19  O34   single    1.377  0.020  1.377
 00J  O34  C22   single    1.346  0.020  1.346
 00J  C22  C7    aromatic  1.371  0.020  1.371
 00J  C22  C20   aromatic  1.419  0.020  1.419
 00J  C7   C8    aromatic  1.407  0.020  1.407
 00J  C20  C5    aromatic  1.408  0.020  1.408
 00J  C20  C23   aromatic  1.418  0.020  1.418
 00J  C5   C3    aromatic  1.369  0.020  1.369
 00J  C23  N27   aromatic  1.358  0.020  1.358
 00J  C23  C9    aromatic  1.405  0.020  1.405
 00J  N27  C8    aromatic  1.305  0.020  1.305
 00J  C9   C18   aromatic  1.378  0.020  1.378
 00J  C18  C3    aromatic  1.414  0.020  1.414
 00J  C18  O33   single    1.341  0.020  1.341
 00J  O33  C16   single    1.418  0.020  1.418
 00J  C16  C15   single    1.512  0.020  1.512
 00J  C15  N29   single    1.446  0.020  1.446
 00J  N29  C11   single    1.452  0.020  1.452
 00J  N29  C12   single    1.451  0.020  1.451
 00J  C11  C13   single    1.516  0.020  1.516
 00J  C12  C14   single    1.517  0.020  1.517
 00J  C14  O32   single    1.410  0.020  1.410
 00J  O32  C13   single    1.411  0.020  1.411
 00J  N28  H28   single    0.860  0.020  1.020
 00J  C2   H21C  single    0.970  0.020  1.090
 00J  C2   H22C  single    0.970  0.020  1.090
 00J  C2   H23C  single    0.970  0.020  1.090
 00J  C6   H6    single    0.930  0.020  1.080
 00J  C4   H4    single    0.930  0.020  1.080
 00J  C10  H10   single    0.930  0.020  1.080
 00J  C1   H11C  single    0.970  0.020  1.090
 00J  C1   H12C  single    0.970  0.020  1.090
 00J  C1   H13C  single    0.970  0.020  1.090
 00J  C7   H7    single    0.930  0.020  1.080
 00J  C8   H8    single    0.930  0.020  1.080
 00J  C5   H5    single    0.930  0.020  1.080
 00J  C3   H3    single    0.930  0.020  1.080
 00J  C9   H9    single    0.930  0.020  1.080
 00J  C16  H161  single    0.970  0.020  1.090
 00J  C16  H162  single    0.970  0.020  1.090
 00J  C15  H151  single    0.970  0.020  1.090
 00J  C15  H152  single    0.970  0.020  1.090
 00J  C11  H111  single    0.970  0.020  1.090
 00J  C11  H112  single    0.970  0.020  1.090
 00J  C12  H121  single    0.970  0.020  1.090
 00J  C12  H122  single    0.970  0.020  1.090
 00J  C13  H131  single    0.970  0.020  1.090
 00J  C13  H132  single    0.970  0.020  1.090
 00J  C14  H141  single    0.970  0.020  1.090
 00J  C14  H142  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
 00J  C25   C26  N28   115.13  3.000
 00J  C25   C26  O30   122.36  3.000
 00J  N28   C26  O30   122.52  3.000
 00J  H28   N28  C2    117.42  3.000
 00J  H28   N28  C26   118.97  3.000
 00J  C2    N28  C26   122.08  3.000
 00J  H23C  C2   H22C  108.34  3.000
 00J  H23C  C2   H21C  108.35  3.000
 00J  H22C  C2   H21C  108.51  3.000
 00J  H23C  C2   N28   111.02  3.000
 00J  H22C  C2   N28   108.34  3.000
 00J  H21C  C2   N28   112.20  3.000
 00J  C17   C25  C21   106.15  3.000
 00J  C17   C25  C26   125.23  3.000
 00J  C21   C25  C26   128.62  3.000
 00J  C24   C21  C6    118.49  3.000
 00J  C24   C21  C25   105.11  3.000
 00J  C6    C21  C25   136.35  3.000
 00J  H6    C6   C4    119.47  3.000
 00J  H6    C6   C21   121.71  3.000
 00J  C4    C6   C21   118.81  3.000
 00J  C10   C24  O31   125.64  3.000
 00J  C10   C24  C21   124.29  3.000
 00J  O31   C24  C21   110.07  3.000
 00J  C17   O31  C24   107.79  3.000
 00J  C1    C17  O31   115.82  3.000
 00J  C1    C17  C25   133.29  3.000
 00J  O31   C17  C25   110.89  3.000
 00J  H13C  C1   H12C  108.93  3.000
 00J  H13C  C1   H11C  108.00  3.000
 00J  H12C  C1   H11C  107.62  3.000
 00J  H13C  C1   C17   110.71  3.000
 00J  H12C  C1   C17   110.77  3.000
 00J  H11C  C1   C17   110.71  3.000
 00J  H10   C10  C19   121.99  3.000
 00J  H10   C10  C24   122.51  3.000
 00J  C19   C10  C24   115.50  3.000
 00J  O34   C19  C4    119.31  3.000
 00J  O34   C19  C10   118.23  3.000
 00J  C4    C19  C10   122.40  3.000
 00J  H4    C4   C19   119.63  3.000
 00J  H4    C4   C6    119.86  3.000
 00J  C19   C4   C6    120.50  3.000
 00J  C22   O34  C19   119.54  3.000
 00J  C20   C22  C7    119.38  3.000
 00J  C20   C22  O34   115.83  3.000
 00J  C7    C22  O34   124.79  3.000
 00J  H7    C7   C8    119.39  3.000
 00J  H7    C7   C22   122.77  3.000
 00J  C8    C7   C22   117.84  3.000
 00J  C23   C20  C5    118.91  3.000
 00J  C23   C20  C22   117.46  3.000
 00J  C5    C20  C22   123.63  3.000
 00J  H5    C5   C3    118.69  3.000
 00J  H5    C5   C20   120.25  3.000
 00J  C3    C5   C20   121.06  3.000
 00J  C9    C23  N27   118.26  3.000
 00J  C9    C23  C20   119.21  3.000
 00J  N27   C23  C20   122.54  3.000
 00J  C8    N27  C23   117.48  3.000
 00J  H8    C8   N27   116.61  3.000
 00J  H8    C8   C7    118.09  3.000
 00J  N27   C8   C7    125.31  3.000
 00J  H9    C9   C18   120.36  3.000
 00J  H9    C9   C23   118.68  3.000
 00J  C18   C9   C23   120.95  3.000
 00J  O33   C18  C3    123.44  3.000
 00J  O33   C18  C9    116.87  3.000
 00J  C3    C18  C9    119.69  3.000
 00J  H3    C3   C18   121.22  3.000
 00J  H3    C3   C5    118.60  3.000
 00J  C18   C3   C5    120.18  3.000
 00J  C16   O33  C18   119.54  3.000
 00J  H162  C16  H161  107.32  3.000
 00J  H162  C16  C15   107.92  3.000
 00J  H161  C16  C15   111.56  3.000
 00J  H162  C16  O33   111.14  3.000
 00J  H161  C16  O33   110.36  3.000
 00J  C15   C16  O33   108.54  3.000
 00J  H152  C15  H151  106.27  3.000
 00J  H152  C15  N29   107.99  3.000
 00J  H151  C15  N29   112.35  3.000
 00J  H152  C15  C16   108.75  3.000
 00J  H151  C15  C16   106.62  3.000
 00J  N29   C15  C16   114.52  3.000
 00J  C12   N29  C11   109.83  3.000
 00J  C12   N29  C15   113.53  3.000
 00J  C11   N29  C15   110.72  3.000
 00J  H112  C11  H111  106.99  3.000
 00J  H112  C11  C13   108.97  3.000
 00J  H111  C11  C13   109.37  3.000
 00J  H112  C11  N29   109.40  3.000
 00J  H111  C11  N29   111.71  3.000
 00J  C13   C11  N29   110.31  3.000
 00J  H122  C12  H121  107.13  3.000
 00J  H122  C12  C14   109.82  3.000
 00J  H121  C12  C14   107.71  3.000
 00J  H122  C12  N29   111.73  3.000
 00J  H121  C12  N29   110.34  3.000
 00J  C14   C12  N29   110.00  3.000
 00J  H142  C14  H141  107.89  3.000
 00J  H142  C14  O32   107.46  3.000
 00J  H141  C14  O32   110.40  3.000
 00J  H142  C14  C12   109.99  3.000
 00J  H141  C14  C12   109.07  3.000
 00J  O32   C14  C12   111.93  3.000
 00J  C13   O32  C14   110.70  3.000
 00J  H132  C13  H131  107.94  3.000
 00J  H132  C13  O32   110.47  3.000
 00J  H131  C13  O32   107.46  3.000
 00J  H132  C13  C11   109.40  3.000
 00J  H131  C13  C11   110.05  3.000
 00J  O32   C13  C11   111.43  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
 00J  CONST_01  C4    C6   C21  C25   180.00   0.0  0
 00J  CONST_02  O31   C24  C21  C25     0.00   0.0  0
 00J  CONST_03  C10   C24  C21  C25   180.00   0.0  0
 00J  CONST_04  C24   O31  C17  C25     0.00   0.0  0
 00J  CONST_05  O31   C17  C25  C21     0.00   0.0  0
 00J  CONST_06  C19   C4   C6   C21     0.00   0.0  0
 00J  CONST_07  C17   O31  C24  C21     0.00   0.0  0
 00J  CONST_08  C19   C10  C24  C21     0.00   0.0  0
 00J  CONST_09  C17   C25  C21  C6    180.00   0.0  0
 00J  CONST_10  O31   C24  C21  C6    180.00   0.0  0
 00J  CONST_11  C10   C24  C21  C6      0.00   0.0  0
 00J  CONST_12  C10   C19  C4   C6      0.00   0.0  0
 00J  CONST_13  C17   C25  C21  C24     0.00   0.0  0
 00J  CONST_14  C4    C6   C21  C24     0.00   0.0  0
 00J  CONST_15  C4    C19  C10  C24     0.00   0.0  0
 00J  CONST_16  C19   C10  C24  O31   180.00   0.0  0
 00J  CONST_17  C10   C24  O31  C17   180.00   0.0  0
 00J  CONST_18  N27   C8   C7   C22     0.00   0.0  0
 00J  CONST_19  C3    C5   C20  C22   180.00   0.0  0
 00J  CONST_20  N27   C23  C20  C22     0.00   0.0  0
 00J  CONST_21  C9    C23  C20  C22   180.00   0.0  0
 00J  CONST_22  C5    C20  C22  C7    180.00   0.0  0
 00J  CONST_23  C23   C20  C22  C7      0.00   0.0  0
 00J  CONST_24  C23   N27  C8   C7      0.00   0.0  0
 00J  CONST_25  C8    C7   C22  C20     0.00   0.0  0
 00J  CONST_26  C18   C3   C5   C20     0.00   0.0  0
 00J  CONST_27  C8    N27  C23  C20     0.00   0.0  0
 00J  CONST_28  C18   C9   C23  C20     0.00   0.0  0
 00J  CONST_29  N27   C23  C20  C5    180.00   0.0  0
 00J  CONST_30  C9    C23  C20  C5      0.00   0.0  0
 00J  CONST_31  C9    C18  C3   C5      0.00   0.0  0
 00J  CONST_32  C3    C5   C20  C23     0.00   0.0  0
 00J  CONST_33  C3    C18  C9   C23     0.00   0.0  0
 00J  CONST_34  C18   C9   C23  N27   180.00   0.0  0
 00J  CONST_35  C9    C23  N27  C8    180.00   0.0  0
 00J  CONST_36  C6    C21  C25  C26     0.00   0.0  0
 00J  CONST_37  C24   C21  C25  C26   180.00   0.0  0
 00J  CONST_38  O31   C17  C25  C26   180.00   0.0  0
 00J  CONST_39  C1    C17  C25  C21   180.00   0.0  0
 00J  CONST_40  O34   C19  C4   C6    180.00   0.0  0
 00J  CONST_41  C1    C17  O31  C24   180.00   0.0  0
 00J  CONST_42  O34   C19  C10  C24   180.00   0.0  0
 00J  CONST_43  C8    C7   C22  O34   180.00   0.0  0
 00J  CONST_44  C5    C20  C22  O34     0.00   0.0  0
 00J  CONST_45  C23   C20  C22  O34   180.00   0.0  0
 00J  CONST_46  O33   C18  C3   C5    180.00   0.0  0
 00J  CONST_47  O33   C18  C9   C23   180.00   0.0  0
 00J  CONST_48  H6    C6   C21  C25     0.00   0.0  0
 00J  CONST_49  H4    C4   C6   C21   180.00   0.0  0
 00J  CONST_50  H10   C10  C24  C21   180.00   0.0  0
 00J  CONST_51  H8    C8   C7   C22   180.00   0.0  0
 00J  CONST_52  H5    C5   C20  C22     0.00   0.0  0
 00J  CONST_53  H7    C7   C22  C20   180.00   0.0  0
 00J  CONST_54  H3    C3   C5   C20   180.00   0.0  0
 00J  CONST_55  H9    C9   C23  C20   180.00   0.0  0
 00J  CONST_56  C25   C26  N28  C2    180.00   0.0  0
 00J  CONST_57  H28   N28  C26  C25     0.00   0.0  0
 00J  CONST_58  C2    N28  C26  O30     0.00   0.0  0
 00J  Var_01    O32   C13  C11  N29    57.33  30.0  1
 00J  Var_02    O32   C14  C12  N29   -56.88  30.0  1
 00J  Var_03    C14   C12  N29  C11    55.97  30.0  1
 00J  Var_04    C13   C11  N29  C12   -56.44  30.0  1
 00J  Var_05    C7    C22  O34  C19     8.48  30.0  2
 00J  Var_06    C21   C25  C26  O30   149.79  30.0  2
 00J  Var_07    C11   N29  C15  C16  -172.66  30.0  3
 00J  Var_08    H11C  C1   C17  C25   110.09  30.0  2
 00J  Var_09    C15   C16  O33  C18   178.10  30.0  3
 00J  Var_10    N29   C15  C16  O33    56.21  30.0  3
 00J  Var_11    H21C  C2   N28  C26    66.71  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
 00J  plan-1  C26  0.020
 00J  plan-1  C25  0.020
 00J  plan-1  C21  0.020
 00J  plan-1  C6   0.020
 00J  plan-1  C24  0.020
 00J  plan-1  O31  0.020
 00J  plan-1  C17  0.020
 00J  plan-1  C1   0.020
 00J  plan-1  C10  0.020
 00J  plan-1  C19  0.020
 00J  plan-1  C4   0.020
 00J  plan-1  O34  0.020
 00J  plan-1  H6   0.020
 00J  plan-1  H4   0.020
 00J  plan-1  H10  0.020
 00J  plan-2  O34  0.020
 00J  plan-2  C22  0.020
 00J  plan-2  C7   0.020
 00J  plan-2  C20  0.020
 00J  plan-2  C5   0.020
 00J  plan-2  C23  0.020
 00J  plan-2  N27  0.020
 00J  plan-2  C8   0.020
 00J  plan-2  C9   0.020
 00J  plan-2  C18  0.020
 00J  plan-2  C3   0.020
 00J  plan-2  O33  0.020
 00J  plan-2  H7   0.020
 00J  plan-2  H8   0.020
 00J  plan-2  H5   0.020
 00J  plan-2  H3   0.020
 00J  plan-2  H9   0.020
 00J  plan-3  O30  0.020
 00J  plan-3  C26  0.020
 00J  plan-3  N28  0.020
 00J  plan-3  C2   0.020
 00J  plan-3  C25  0.020
 00J  plan-3  H28  0.020

