# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:49:22 2022
#   Inital geometry file: a 115 line input string
#   Ligand name: (2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1OC)[C@@H](Nc2ccc3cnccc3c2)C(O)=O
#
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
 7LX  7LX  '(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid'  ligand  45  26  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7LX
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
 7LX  C4   C  CR16   0  -0.324  -1.8355   0.7774   0.7938
 7LX  C6   C  C      0   0.408   0.1655  -1.5397   1.4406
 7LX  C7   C  CR6    0   0.321  -3.7133  -0.5001  -0.8109
 7LX  C8   C  CR16   0  -0.371  -3.1489   1.2421   0.7528
 7LX  C15  C  CR16   0  -0.463   3.0857   1.1980  -0.1537
 7LX  C17  C  CH3    0  -0.437  -4.3738  -2.1931  -2.3287
 7LX  C20  C  CH3    0  -0.682  -7.2866   2.3473   0.2629
 7LX  C21  C  CR66   0   0.236   4.4770   1.0453  -0.2081
 7LX  C22  C  CR66   0  -0.036   5.0446  -0.2521  -0.2864
 7LX  C24  C  CR16   0  -0.089   6.7320   1.8807  -0.2467
 7LX  C26  C  CR16   0  -0.395   5.3905   2.1294  -0.1881
 7LX  C1   C  CR6    0   0.117  -1.4463  -0.3050   0.0238
 7LX  C2   C  CH1    0  -0.260  -0.0330  -0.8277   0.0665
 7LX  C3   C  CR16   0  -0.465  -2.4012  -0.9420  -0.7718
 7LX  N5   N  NH1    0  -0.691   0.8960   0.2497  -0.1785
 7LX  C9   C  CR6    0   0.438   2.2416   0.0933  -0.1747
 7LX  C12  C  CR6    0   0.305  -4.0958   0.6179  -0.0421
 7LX  O13  O  O2     0  -0.466  -4.6908  -1.0577  -1.5509
 7LX  C14  C  CR16   0  -0.336   2.8257  -1.2083  -0.2483
 7LX  O16  O  O2     0  -0.467  -5.3855   0.9897  -0.1522
 7LX  C18  C  CR16   0  -0.293   4.1779  -1.3677  -0.3042
 7LX  C19  C  CH2    0  -0.187  -5.8249   2.1284   0.5727
 7LX  N23  N  N      0  -0.428   7.2747   0.6426  -0.3254
 7LX  C25  C  CR16   0  -0.097   6.4467  -0.3708  -0.3425
 7LX  H1   H  HCR6   0   0.250  -1.1306   1.2746   1.4491
 7LX  H2   H  HCR6   0   0.280  -3.4151   2.0981   1.3578
 7LX  H3   H  HCR6   0   0.249   2.6644   2.1958  -0.0929
 7LX  H4   H  HCH3   0   0.228  -4.0348  -3.0299  -1.7118
 7LX  H5   H  HCH3   0   0.259  -5.2889  -2.4828  -2.8394
 7LX  H6   H  HCH3   0   0.227  -3.6069  -1.9766  -3.0777
 7LX  H7   H  HCH3   0   0.234  -7.4457   2.5358  -0.7988
 7LX  H8   H  HCH3   0   0.234  -7.8902   1.4891   0.5588
 7LX  H9   H  HCH3   0   0.237  -7.6464   3.2149   0.8152
 7LX  H10  H  HCR6   0   0.254   7.4371   2.7039  -0.2321
 7LX  H11  H  HCR6   0   0.256   5.0296   3.1485  -0.1262
 7LX  H12  H  HCH1   0   0.247   0.0734  -1.5791  -0.7232
 7LX  H13  H  HCR6   0   0.275  -2.0937  -1.7934  -1.3652
 7LX  H14  H  HNH1   0   0.386   0.5622   1.1861  -0.0173
 7LX  H16  H  HCR6   0   0.273   2.1929  -2.0851  -0.2692
 7LX  H17  H  HCR6   0   0.256   4.5970  -2.3653  -0.3638
 7LX  H18  H  HCH2   0   0.222  -5.2377   3.0081   0.2867
 7LX  H19  H  HCH2   0   0.222  -5.6813   1.9730   1.6476
 7LX  H20  H  HCR6   0   0.257   6.8840  -1.3646  -0.4056
 7LX  O10  O  O      0  -0.582   0.7084  -0.8829   2.3417
 7LX  O11  O  OC    -1  -0.601  -0.2838  -2.6992   1.4954

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
 7LX  C17  O13  single    1.412  0.020  1.412
 7LX  O10  C6   deloc     1.240  0.020  1.240
 7LX  O13  C7   single    1.347  0.020  1.347
 7LX  C6   O11  deloc     1.245  0.020  1.245
 7LX  C6   C2   single    1.560  0.020  1.560
 7LX  C3   C7   aromatic  1.385  0.020  1.385
 7LX  C3   C1   aromatic  1.397  0.020  1.397
 7LX  C7   C12  aromatic  1.410  0.020  1.410
 7LX  N5   C2   single    1.444  0.020  1.444
 7LX  N5   C9   single    1.355  0.020  1.355
 7LX  C2   C1   single    1.507  0.020  1.507
 7LX  C1   C4   aromatic  1.384  0.020  1.384
 7LX  C14  C9   aromatic  1.429  0.020  1.429
 7LX  C14  C18  aromatic  1.363  0.020  1.363
 7LX  C9   C15  aromatic  1.390  0.020  1.390
 7LX  C12  O16  single    1.347  0.020  1.347
 7LX  C12  C8   aromatic  1.385  0.020  1.385
 7LX  O16  C19  single    1.420  0.020  1.420
 7LX  C18  C22  aromatic  1.413  0.020  1.413
 7LX  C4   C8   aromatic  1.394  0.020  1.394
 7LX  C15  C21  aromatic  1.401  0.020  1.401
 7LX  C19  C20  single    1.510  0.020  1.510
 7LX  C22  C21  aromatic  1.418  0.020  1.418
 7LX  C22  C25  aromatic  1.408  0.020  1.408
 7LX  C21  C26  aromatic  1.418  0.020  1.418
 7LX  C25  N23  aromatic  1.309  0.020  1.309
 7LX  C26  C24  aromatic  1.366  0.020  1.366
 7LX  N23  C24  aromatic  1.354  0.020  1.354
 7LX  C4   H1   single    0.930  0.020  1.080
 7LX  C8   H2   single    0.930  0.020  1.080
 7LX  C15  H3   single    0.930  0.020  1.080
 7LX  C17  H4   single    0.970  0.020  1.090
 7LX  C17  H5   single    0.970  0.020  1.090
 7LX  C17  H6   single    0.970  0.020  1.090
 7LX  C20  H7   single    0.970  0.020  1.090
 7LX  C20  H8   single    0.970  0.020  1.090
 7LX  C20  H9   single    0.970  0.020  1.090
 7LX  C24  H10  single    0.930  0.020  1.080
 7LX  C26  H11  single    0.930  0.020  1.080
 7LX  C2   H12  single    0.970  0.020  1.090
 7LX  C3   H13  single    0.930  0.020  1.080
 7LX  N5   H14  single    0.890  0.020  1.040
 7LX  C14  H16  single    0.930  0.020  1.080
 7LX  C18  H17  single    0.930  0.020  1.080
 7LX  C19  H18  single    0.970  0.020  1.090
 7LX  C19  H19  single    0.970  0.020  1.090
 7LX  C25  H20  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
 7LX  H1   C4   C1   120.83  3.000
 7LX  H1   C4   C8   118.55  3.000
 7LX  C1   C4   C8   120.62  3.000
 7LX  O11  C6   O10  128.27  3.000
 7LX  O11  C6   C2   114.70  3.000
 7LX  O10  C6   C2   117.00  3.000
 7LX  O13  C7   C12  115.54  3.000
 7LX  C12  C7   C3   119.64  3.000
 7LX  O13  C7   C3   124.82  3.000
 7LX  H2   C8   C12  120.63  3.000
 7LX  H2   C8   C4   118.65  3.000
 7LX  C12  C8   C4   120.72  3.000
 7LX  H3   C15  C9   119.73  3.000
 7LX  H3   C15  C21  119.22  3.000
 7LX  C9   C15  C21  121.05  3.000
 7LX  H6   C17  H5   108.74  3.000
 7LX  H6   C17  H4   108.70  3.000
 7LX  H5   C17  H4   108.78  3.000
 7LX  H6   C17  O13  112.05  3.000
 7LX  H5   C17  O13  106.50  3.000
 7LX  H4   C17  O13  111.97  3.000
 7LX  H9   C20  H8   107.85  3.000
 7LX  H9   C20  H7   107.93  3.000
 7LX  H8   C20  H7   108.64  3.000
 7LX  H9   C20  C19  109.33  3.000
 7LX  H8   C20  C19  111.48  3.000
 7LX  H7   C20  C19  111.48  3.000
 7LX  C26  C21  C22  116.26  3.000
 7LX  C26  C21  C15  123.78  3.000
 7LX  C22  C21  C15  119.96  3.000
 7LX  C25  C22  C18  122.94  3.000
 7LX  C25  C22  C21  118.54  3.000
 7LX  C18  C22  C21  118.52  3.000
 7LX  H10  C24  N23  115.75  3.000
 7LX  H10  C24  C26  120.01  3.000
 7LX  N23  C24  C26  124.25  3.000
 7LX  H11  C26  C24  120.09  3.000
 7LX  H11  C26  C21  120.37  3.000
 7LX  C24  C26  C21  119.54  3.000
 7LX  C3   C1   C2   119.93  3.000
 7LX  C2   C1   C4   121.26  3.000
 7LX  C3   C1   C4   118.77  3.000
 7LX  H12  C2   N5   109.10  3.000
 7LX  H12  C2   C1   107.97  3.000
 7LX  N5   C2   C1   109.86  3.000
 7LX  H12  C2   C6   108.03  3.000
 7LX  C1   C2   C6   107.61  3.000
 7LX  N5   C2   C6   114.09  3.000
 7LX  H13  C3   C1   118.48  3.000
 7LX  H13  C3   C7   120.30  3.000
 7LX  C1   C3   C7   121.22  3.000
 7LX  H14  N5   C9   115.86  3.000
 7LX  H14  N5   C2   116.97  3.000
 7LX  C9   N5   C2   123.54  3.000
 7LX  C14  C9   N5   120.75  3.000
 7LX  C14  C9   C15  118.45  3.000
 7LX  N5   C9   C15  120.75  3.000
 7LX  O16  C12  C8   125.26  3.000
 7LX  C8   C12  C7   119.01  3.000
 7LX  O16  C12  C7   115.73  3.000
 7LX  C17  O13  C7   118.20  3.000
 7LX  H16  C14  C18  119.02  3.000
 7LX  H16  C14  C9   120.02  3.000
 7LX  C18  C14  C9   120.96  3.000
 7LX  C19  O16  C12  118.43  3.000
 7LX  H17  C18  C14  119.59  3.000
 7LX  H17  C18  C22  119.36  3.000
 7LX  C14  C18  C22  121.05  3.000
 7LX  H19  C19  H18  107.44  3.000
 7LX  H19  C19  O16  110.29  3.000
 7LX  H18  C19  O16  110.17  3.000
 7LX  H19  C19  C20  110.41  3.000
 7LX  H18  C19  C20  110.41  3.000
 7LX  O16  C19  C20  108.13  3.000
 7LX  C25  N23  C24  117.08  3.000
 7LX  H20  C25  N23  116.99  3.000
 7LX  H20  C25  C22  118.67  3.000
 7LX  N23  C25  C22  124.34  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
 7LX  CONST_01  C7   C3   C1   C4     0.00   0.0  0
 7LX  CONST_02  C7   C12  C8   C4     0.00   0.0  0
 7LX  CONST_03  C3   C7   C12  C8     0.00   0.0  0
 7LX  CONST_04  C3   C1   C4   C8     0.00   0.0  0
 7LX  CONST_05  C18  C14  C9   C15    0.00   0.0  0
 7LX  CONST_06  C18  C22  C21  C15    0.00   0.0  0
 7LX  CONST_07  C25  C22  C21  C15  180.00   0.0  0
 7LX  CONST_08  C24  C26  C21  C15  180.00   0.0  0
 7LX  CONST_09  C14  C9   C15  C21    0.00   0.0  0
 7LX  CONST_10  C14  C18  C22  C21    0.00   0.0  0
 7LX  CONST_11  N23  C25  C22  C21    0.00   0.0  0
 7LX  CONST_12  N23  C24  C26  C21    0.00   0.0  0
 7LX  CONST_13  C9   C14  C18  C22    0.00   0.0  0
 7LX  CONST_14  C9   C15  C21  C22    0.00   0.0  0
 7LX  CONST_15  C24  C26  C21  C22    0.00   0.0  0
 7LX  CONST_16  C24  N23  C25  C22    0.00   0.0  0
 7LX  CONST_17  C9   C15  C21  C26  180.00   0.0  0
 7LX  CONST_18  C18  C22  C21  C26  180.00   0.0  0
 7LX  CONST_19  C25  C22  C21  C26    0.00   0.0  0
 7LX  CONST_20  C25  N23  C24  C26    0.00   0.0  0
 7LX  CONST_21  C12  C7   C3   C1     0.00   0.0  0
 7LX  CONST_22  C12  C8   C4   C1     0.00   0.0  0
 7LX  CONST_23  C25  C22  C18  C14  180.00   0.0  0
 7LX  CONST_24  N23  C25  C22  C18  180.00   0.0  0
 7LX  CONST_25  O16  C12  C8   C4   180.00   0.0  0
 7LX  CONST_26  C2   C1   C3   C7   180.00   0.0  0
 7LX  CONST_27  O13  C7   C12  C8   180.00   0.0  0
 7LX  CONST_28  C2   C1   C4   C8   180.00   0.0  0
 7LX  CONST_29  N5   C9   C15  C21  180.00   0.0  0
 7LX  CONST_30  O13  C7   C3   C1   180.00   0.0  0
 7LX  CONST_31  O16  C12  C7   C3   180.00   0.0  0
 7LX  CONST_32  C18  C14  C9   N5   180.00   0.0  0
 7LX  CONST_33  H13  C3   C1   C4   180.00   0.0  0
 7LX  CONST_34  H2   C8   C12  C7   180.00   0.0  0
 7LX  CONST_35  H16  C14  C9   C15  180.00   0.0  0
 7LX  CONST_36  H11  C26  C21  C15    0.00   0.0  0
 7LX  CONST_37  H17  C18  C22  C21  180.00   0.0  0
 7LX  CONST_38  H20  C25  C22  C21  180.00   0.0  0
 7LX  CONST_39  H10  C24  C26  C21  180.00   0.0  0
 7LX  CONST_40  H3   C15  C21  C22  180.00   0.0  0
 7LX  CONST_41  H1   C4   C1   C3   180.00   0.0  0
 7LX  CONST_42  C2   N5   C9   C15  180.00   0.0  0
 7LX  CONST_44  H14  N5   C9   C15    0.00   0.0  0
 7LX  Var_01    C3   C7   O13  C17    1.30  30.0  2
 7LX  Var_02    H4   C17  O13  C7    61.11  30.0  3
 7LX  Var_03    H18  C19  O16  C12   58.24  30.0  3
 7LX  Var_04    H7   C20  C19  O16  -61.10  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7LX  chir_01  C2  C6  N5  C1  positiv

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
 7LX  plan-1  C4   0.020
 7LX  plan-1  C7   0.020
 7LX  plan-1  C8   0.020
 7LX  plan-1  C1   0.020
 7LX  plan-1  C2   0.020
 7LX  plan-1  C3   0.020
 7LX  plan-1  C12  0.020
 7LX  plan-1  O13  0.020
 7LX  plan-1  O16  0.020
 7LX  plan-1  H1   0.020
 7LX  plan-1  H2   0.020
 7LX  plan-1  H13  0.020
 7LX  plan-2  C15  0.020
 7LX  plan-2  C21  0.020
 7LX  plan-2  C22  0.020
 7LX  plan-2  C24  0.020
 7LX  plan-2  C26  0.020
 7LX  plan-2  N5   0.020
 7LX  plan-2  C9   0.020
 7LX  plan-2  C14  0.020
 7LX  plan-2  C18  0.020
 7LX  plan-2  N23  0.020
 7LX  plan-2  C25  0.020
 7LX  plan-2  H3   0.020
 7LX  plan-2  H10  0.020
 7LX  plan-2  H11  0.020
 7LX  plan-2  H16  0.020
 7LX  plan-2  H17  0.020
 7LX  plan-2  H20  0.020
 7LX  plan-3  C2   0.020
 7LX  plan-3  N5   0.020
 7LX  plan-3  C9   0.020
 7LX  plan-3  H14  0.020
 7LX  plan-4  C6   0.020
 7LX  plan-4  C2   0.020
 7LX  plan-4  O10  0.020
 7LX  plan-4  O11  0.020

