# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 02:50:21 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc(OCc2cccc(c2C)c3ccccc3)ccc1CNCCNC(C)=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
 6GX  6GX  N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide  ligand  60  31  .  2022-07-23  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_6GX
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
 6GX  O1   O  O2    0  -0.469   2.3950  -0.8550   1.3649
 6GX  O2   O  O     0  -0.513   9.0072  -1.9248  -2.0858
 6GX  C11  C  C     0   0.522   9.3608  -1.4385  -1.0183
 6GX  C12  C  CH3   0  -0.775  10.7497  -1.6482  -0.4686
 6GX  N2   N  NH1   0  -0.633   8.5433  -0.6896  -0.2636
 6GX  C10  C  CH2   0  -0.261   7.1871  -0.3693  -0.6512
 6GX  C9   C  CH2   0  -0.305   6.4398   0.2522   0.5175
 6GX  N1   N  NH1   0  -0.596   5.0723   0.5370   0.1353
 6GX  C8   C  CH2   0  -0.331   4.3264   1.1807   1.2084
 6GX  C7   C  CR6   0  -0.084   2.8844   1.3702   0.8397
 6GX  C5   C  CR6   0   0.507   1.9551   0.3278   0.9301
 6GX  C6   C  CH3   0  -0.411   1.4672  -1.9265   1.4634
 6GX  N    N  N     0  -0.510   0.6814   0.4480   0.6102
 6GX  C13  C  CR16  0  -0.175   2.3870   2.5747   0.3622
 6GX  C14  C  CR16  0  -0.424   1.0538   2.7258   0.0174
 6GX  C4   C  CR6   0   0.546   0.2385   1.6096   0.1697
 6GX  O    O  O2    0  -0.484  -1.0561   1.7272  -0.1463
 6GX  C3   C  CH2   0  -0.184  -1.8894   0.5991   0.0390
 6GX  C2   C  CR6   0   0.022  -3.3030   0.9462  -0.3398
 6GX  C15  C  CR16  0  -0.319  -3.6341   2.1776  -0.8898
 6GX  C16  C  CR16  0  -0.243  -4.9483   2.4573  -1.2366
 6GX  C17  C  CR16  0  -0.301  -5.9333   1.5126  -1.0189
 6GX  C18  C  CR6   0   0.052  -5.6227   0.2727  -0.4578
 6GX  C1   C  CR6   0   0.036  -4.2939  -0.0275  -0.1307
 6GX  C    C  CH3   0  -0.773  -3.8900  -1.3720   0.4096
 6GX  C19  C  CR6   0   0.031  -6.7341  -0.6808  -0.2239
 6GX  C24  C  CR16  0  -0.289  -7.0209  -1.1540   1.0569
 6GX  C23  C  CR16  0  -0.241  -8.0884  -2.0137   1.2728
 6GX  C22  C  CR16  0  -0.266  -8.8886  -2.4145   0.2104
 6GX  C21  C  CR16  0  -0.242  -8.6148  -1.9470  -1.0679
 6GX  C20  C  CR16  0  -0.296  -7.5471  -1.0855  -1.2820
 6GX  H1   H  HCH3  0   0.265  11.4801  -1.2454  -1.1706
 6GX  H2   H  HCH3  0   0.247  10.9133  -1.1835   0.5022
 6GX  H3   H  HCH3  0   0.264  10.9451  -2.7164  -0.3762
 6GX  H4   H  HNH1  0   0.401   8.9051  -0.2798   0.5817
 6GX  H5   H  HCH2  0   0.235   7.1770   0.3202  -1.5001
 6GX  H6   H  HCH2  0   0.236   6.6765  -1.2815  -0.9699
 6GX  H7   H  HCH2  0   0.206   6.5118  -0.4126   1.3930
 6GX  H8   H  HCH2  0   0.232   6.9227   1.1934   0.7999
 6GX  H9   H  HNH1  0   0.346   4.6147  -0.3370  -0.0984
 6GX  H11  H  HCH2  0   0.211   4.3989   0.6293   2.1574
 6GX  H12  H  HCH2  0   0.239   4.7756   2.1603   1.3922
 6GX  H13  H  HCH3  0   0.246   2.0343  -2.7753   1.8368
 6GX  H14  H  HCH3  0   0.230   0.6574  -1.6992   2.1576
 6GX  H15  H  HCH3  0   0.230   1.0356  -2.1780   0.4941
 6GX  H16  H  HCR6  0   0.266   3.0593   3.4188   0.2646
 6GX  H17  H  HCR6  0   0.266   0.6609   3.6636  -0.3487
 6GX  H18  H  HCH2  0   0.245  -1.5289  -0.2410  -0.5646
 6GX  H19  H  HCH2  0   0.244  -1.8491   0.2678   1.0819
 6GX  H20  H  HCR6  0   0.252  -2.8733   2.9274  -1.0546
 6GX  H21  H  HCR6  0   0.254  -5.2028   3.4167  -1.6677
 6GX  H22  H  HCR6  0   0.250  -6.9626   1.7401  -1.2669
 6GX  H23  H  HCH3  0   0.253  -3.5877  -1.3133   1.4581
 6GX  H24  H  HCH3  0   0.264  -4.6918  -2.1014   0.3435
 6GX  H25  H  HCH3  0   0.250  -3.0415  -1.7792  -0.1433
 6GX  H26  H  HCR6  0   0.255  -6.4096  -0.8387   1.8940
 6GX  H27  H  HCR6  0   0.257  -8.2978  -2.3671   2.2742
 6GX  H28  H  HCR6  0   0.257  -9.7218  -3.0845   0.3779
 6GX  H29  H  HCR6  0   0.256  -9.2322  -2.2538  -1.9025
 6GX  H30  H  HCR6  0   0.252  -7.3368  -0.7319  -2.2841

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
 6GX  C14  C13  aromatic  1.385  0.020  1.385
 6GX  C14  C4   aromatic  1.391  0.020  1.391
 6GX  C13  C7   aromatic  1.388  0.020  1.388
 6GX  C15  C16  aromatic  1.388  0.020  1.388
 6GX  C15  C2   aromatic  1.389  0.020  1.389
 6GX  C16  C17  aromatic  1.382  0.020  1.382
 6GX  O    C4   single    1.338  0.020  1.338
 6GX  O    C3   single    1.415  0.020  1.415
 6GX  C4   N    aromatic  1.319  0.020  1.319
 6GX  C7   C8   single    1.500  0.020  1.500
 6GX  C7   C5   aromatic  1.399  0.020  1.399
 6GX  C8   N1   single    1.457  0.020  1.457
 6GX  N    C5   aromatic  1.319  0.020  1.319
 6GX  C5   O1   single    1.335  0.020  1.335
 6GX  C3   C2   single    1.504  0.020  1.504
 6GX  C2   C1   aromatic  1.405  0.020  1.405
 6GX  O1   C6   single    1.421  0.020  1.421
 6GX  C17  C18  aromatic  1.396  0.020  1.396
 6GX  C12  C11  single    1.508  0.020  1.508
 6GX  N1   C9   single    1.448  0.020  1.448
 6GX  C9   C10  single    1.520  0.020  1.520
 6GX  C1   C18  aromatic  1.401  0.020  1.401
 6GX  C1   C    single    1.504  0.020  1.504
 6GX  C18  C19  single    1.483  0.020  1.483
 6GX  C11  O2   double    1.225  0.020  1.225
 6GX  C11  N2   single    1.341  0.020  1.341
 6GX  C20  C19  aromatic  1.394  0.020  1.394
 6GX  C20  C21  aromatic  1.389  0.020  1.389
 6GX  C10  N2   single    1.446  0.020  1.446
 6GX  C19  C24  aromatic  1.395  0.020  1.395
 6GX  C21  C22  aromatic  1.388  0.020  1.388
 6GX  C24  C23  aromatic  1.388  0.020  1.388
 6GX  C22  C23  aromatic  1.389  0.020  1.389
 6GX  C12  H1   single    0.970  0.020  1.090
 6GX  C12  H2   single    0.970  0.020  1.090
 6GX  C12  H3   single    0.970  0.020  1.090
 6GX  N2   H4   single    0.860  0.020  1.020
 6GX  C10  H5   single    0.970  0.020  1.090
 6GX  C10  H6   single    0.970  0.020  1.090
 6GX  C9   H7   single    0.970  0.020  1.090
 6GX  C9   H8   single    0.970  0.020  1.090
 6GX  N1   H9   single    0.890  0.020  1.040
 6GX  C8   H11  single    0.970  0.020  1.090
 6GX  C8   H12  single    0.970  0.020  1.090
 6GX  C6   H13  single    0.970  0.020  1.090
 6GX  C6   H14  single    0.970  0.020  1.090
 6GX  C6   H15  single    0.970  0.020  1.090
 6GX  C13  H16  single    0.930  0.020  1.080
 6GX  C14  H17  single    0.930  0.020  1.080
 6GX  C3   H18  single    0.970  0.020  1.090
 6GX  C3   H19  single    0.970  0.020  1.090
 6GX  C15  H20  single    0.930  0.020  1.080
 6GX  C16  H21  single    0.930  0.020  1.080
 6GX  C17  H22  single    0.930  0.020  1.080
 6GX  C    H23  single    0.970  0.020  1.090
 6GX  C    H24  single    0.970  0.020  1.090
 6GX  C    H25  single    0.970  0.020  1.090
 6GX  C24  H26  single    0.930  0.020  1.080
 6GX  C23  H27  single    0.930  0.020  1.080
 6GX  C22  H28  single    0.930  0.020  1.080
 6GX  C21  H29  single    0.930  0.020  1.080
 6GX  C20  H30  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
 6GX  C6   O1   C5   118.40  3.000
 6GX  N2   C11  C12  115.71  3.000
 6GX  N2   C11  O2   122.41  3.000
 6GX  C12  C11  O2   121.88  3.000
 6GX  H3   C12  H2   108.42  3.000
 6GX  H3   C12  H1   107.25  3.000
 6GX  H2   C12  H1   108.41  3.000
 6GX  H3   C12  C11  109.40  3.000
 6GX  H2   C12  C11  113.83  3.000
 6GX  H1   C12  C11  109.32  3.000
 6GX  H4   N2   C10  118.16  3.000
 6GX  H4   N2   C11  118.73  3.000
 6GX  C10  N2   C11  122.98  3.000
 6GX  H6   C10  H5   107.19  3.000
 6GX  H6   C10  C9   109.62  3.000
 6GX  H5   C10  C9   109.54  3.000
 6GX  H6   C10  N2   109.35  3.000
 6GX  H5   C10  N2   110.88  3.000
 6GX  C9   C10  N2   110.21  3.000
 6GX  H8   C9   H7   106.55  3.000
 6GX  H8   C9   N1   108.39  3.000
 6GX  H7   C9   N1   112.96  3.000
 6GX  H8   C9   C10  109.45  3.000
 6GX  H7   C9   C10  109.40  3.000
 6GX  N1   C9   C10  109.98  3.000
 6GX  H9   N1   C8   108.63  3.000
 6GX  H9   N1   C9   108.51  3.000
 6GX  C8   N1   C9   112.08  3.000
 6GX  H12  C8   H11  106.08  3.000
 6GX  H12  C8   C7   108.85  3.000
 6GX  H11  C8   C7   109.80  3.000
 6GX  H12  C8   N1   108.02  3.000
 6GX  H11  C8   N1   112.35  3.000
 6GX  C7   C8   N1   111.53  3.000
 6GX  C13  C7   C5   115.52  3.000
 6GX  C5   C7   C8   121.89  3.000
 6GX  C13  C7   C8   122.58  3.000
 6GX  N    C5   C7   123.90  3.000
 6GX  N    C5   O1   118.56  3.000
 6GX  C7   C5   O1   117.53  3.000
 6GX  H15  C6   H14  108.66  3.000
 6GX  H15  C6   H13  109.37  3.000
 6GX  H14  C6   H13  109.36  3.000
 6GX  H15  C6   O1   111.76  3.000
 6GX  H14  C6   O1   111.83  3.000
 6GX  H13  C6   O1   105.79  3.000
 6GX  C4   N    C5   119.06  3.000
 6GX  H16  C13  C14  119.33  3.000
 6GX  H16  C13  C7   119.00  3.000
 6GX  C14  C13  C7   121.67  3.000
 6GX  H17  C14  C4   121.36  3.000
 6GX  H17  C14  C13  121.93  3.000
 6GX  C4   C14  C13  116.71  3.000
 6GX  O    C4   C14  118.09  3.000
 6GX  O    C4   N    118.77  3.000
 6GX  C14  C4   N    123.13  3.000
 6GX  C3   O    C4   117.97  3.000
 6GX  H19  C3   H18  106.30  3.000
 6GX  H19  C3   C2   110.14  3.000
 6GX  H18  C3   C2   110.33  3.000
 6GX  H19  C3   O    110.14  3.000
 6GX  H18  C3   O    110.21  3.000
 6GX  C2   C3   O    109.67  3.000
 6GX  C1   C2   C15  120.36  3.000
 6GX  C1   C2   C3   117.74  3.000
 6GX  C15  C2   C3   121.90  3.000
 6GX  H20  C15  C16  119.26  3.000
 6GX  H20  C15  C2   120.51  3.000
 6GX  C16  C15  C2   120.23  3.000
 6GX  H21  C16  C17  120.07  3.000
 6GX  H21  C16  C15  120.06  3.000
 6GX  C17  C16  C15  119.86  3.000
 6GX  H22  C17  C18  119.35  3.000
 6GX  H22  C17  C16  119.85  3.000
 6GX  C18  C17  C16  120.79  3.000
 6GX  C19  C18  C1   122.43  3.000
 6GX  C19  C18  C17  117.89  3.000
 6GX  C1   C18  C17  119.68  3.000
 6GX  C    C1   C18  122.01  3.000
 6GX  C    C1   C2   118.92  3.000
 6GX  C18  C1   C2   119.06  3.000
 6GX  H25  C    H24  107.01  3.000
 6GX  H25  C    H23  106.92  3.000
 6GX  H24  C    H23  107.39  3.000
 6GX  H25  C    C1   111.11  3.000
 6GX  H24  C    C1   112.35  3.000
 6GX  H23  C    C1   111.77  3.000
 6GX  C20  C19  C24  118.57  3.000
 6GX  C24  C19  C18  121.13  3.000
 6GX  C20  C19  C18  120.26  3.000
 6GX  H26  C24  C23  119.61  3.000
 6GX  H26  C24  C19  119.64  3.000
 6GX  C23  C24  C19  120.74  3.000
 6GX  H27  C23  C22  120.13  3.000
 6GX  H27  C23  C24  119.68  3.000
 6GX  C22  C23  C24  120.19  3.000
 6GX  H28  C22  C21  120.19  3.000
 6GX  H28  C22  C23  120.24  3.000
 6GX  C21  C22  C23  119.57  3.000
 6GX  H29  C21  C20  119.71  3.000
 6GX  H29  C21  C22  120.13  3.000
 6GX  C20  C21  C22  120.17  3.000
 6GX  H30  C20  C21  119.63  3.000
 6GX  H30  C20  C19  119.61  3.000
 6GX  C21  C20  C19  120.76  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
 6GX  CONST_01  C4   C14  C13  C7      0.00   0.0  0
 6GX  CONST_02  C4   N    C5   C7      0.00   0.0  0
 6GX  CONST_03  C14  C13  C7   C5      0.00   0.0  0
 6GX  CONST_04  C14  C4   N    C5      0.00   0.0  0
 6GX  CONST_05  C13  C14  C4   N       0.00   0.0  0
 6GX  CONST_06  C13  C7   C5   N       0.00   0.0  0
 6GX  CONST_07  C17  C16  C15  C2      0.00   0.0  0
 6GX  CONST_08  C17  C18  C1   C2      0.00   0.0  0
 6GX  CONST_09  C19  C18  C1   C2    180.00   0.0  0
 6GX  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 6GX  CONST_11  C18  C1   C2   C15     0.00   0.0  0
 6GX  CONST_12  C1   C2   C15  C16     0.00   0.0  0
 6GX  CONST_13  C1   C18  C17  C16     0.00   0.0  0
 6GX  CONST_14  C19  C18  C17  C16   180.00   0.0  0
 6GX  CONST_17  C21  C20  C19  C18   180.00   0.0  0
 6GX  CONST_18  C23  C24  C19  C18   180.00   0.0  0
 6GX  CONST_21  C22  C21  C20  C19     0.00   0.0  0
 6GX  CONST_22  C22  C23  C24  C19     0.00   0.0  0
 6GX  CONST_23  C21  C20  C19  C24     0.00   0.0  0
 6GX  CONST_24  C21  C22  C23  C24     0.00   0.0  0
 6GX  CONST_25  C20  C19  C24  C23     0.00   0.0  0
 6GX  CONST_26  C20  C21  C22  C23     0.00   0.0  0
 6GX  CONST_27  C13  C7   C5   O1    180.00   0.0  0
 6GX  CONST_28  C4   N    C5   O1    180.00   0.0  0
 6GX  CONST_29  C14  C13  C7   C8    180.00   0.0  0
 6GX  CONST_30  N    C5   C7   C8    180.00   0.0  0
 6GX  CONST_31  O    C4   N    C5    180.00   0.0  0
 6GX  CONST_32  O    C4   C14  C13   180.00   0.0  0
 6GX  CONST_33  C16  C15  C2   C3    180.00   0.0  0
 6GX  CONST_34  C18  C1   C2   C3    180.00   0.0  0
 6GX  CONST_35  C    C1   C2   C15   180.00   0.0  0
 6GX  CONST_36  C    C1   C18  C17   180.00   0.0  0
 6GX  CONST_37  C19  C18  C1   C       0.00   0.0  0
 6GX  CONST_38  H17  C14  C13  C7    180.00   0.0  0
 6GX  CONST_39  H16  C13  C7   C5    180.00   0.0  0
 6GX  CONST_40  H21  C16  C15  C2    180.00   0.0  0
 6GX  CONST_41  H22  C17  C16  C15   180.00   0.0  0
 6GX  CONST_42  H20  C15  C16  C17   180.00   0.0  0
 6GX  CONST_43  H30  C20  C19  C18     0.00   0.0  0
 6GX  CONST_44  H26  C24  C19  C18     0.00   0.0  0
 6GX  CONST_45  H29  C21  C20  C19   180.00   0.0  0
 6GX  CONST_46  H27  C23  C24  C19   180.00   0.0  0
 6GX  CONST_47  H28  C22  C23  C24   180.00   0.0  0
 6GX  CONST_48  C10  N2   C11  O2      0.00   0.0  0
 6GX  CONST_49  C10  N2   C11  C12   180.00   0.0  0
 6GX  CONST_50  H4   N2   C11  O2    180.00   0.0  0
 6GX  Var_01    C13  C7   C8   N1    -98.51  30.0  1
 6GX  Var_02    N    C5   O1   C6     -0.09  30.0  2
 6GX  Var_03    C2   C3   O    C4    178.61  30.0  3
 6GX  Var_04    C15  C2   C3   O       4.97  30.0  2
 6GX  Var_05    H23  C    C1   C2     70.68  30.0  2
 6GX  Var_06    C7   C8   N1   C9   -175.44  30.0  1
 6GX  Var_07    H13  C6   O1   C5   -179.73  30.0  3
 6GX  Var_08    C9   C10  N2   C11   168.94  30.0  1
 6GX  Var_09    N1   C9   C10  N2   -178.43  30.0  1
 6GX  Var_10    C8   N1   C9   C10  -177.88  30.0  1
 6GX  Var_11    H1   C12  C11  O2     60.40  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
 6GX  plan-1  O1   0.020
 6GX  plan-1  C8   0.020
 6GX  plan-1  C7   0.020
 6GX  plan-1  C5   0.020
 6GX  plan-1  N    0.020
 6GX  plan-1  C13  0.020
 6GX  plan-1  C14  0.020
 6GX  plan-1  C4   0.020
 6GX  plan-1  O    0.020
 6GX  plan-1  H16  0.020
 6GX  plan-1  H17  0.020
 6GX  plan-2  C3   0.020
 6GX  plan-2  C2   0.020
 6GX  plan-2  C15  0.020
 6GX  plan-2  C16  0.020
 6GX  plan-2  C17  0.020
 6GX  plan-2  C18  0.020
 6GX  plan-2  C1   0.020
 6GX  plan-2  C    0.020
 6GX  plan-2  C19  0.020
 6GX  plan-2  H20  0.020
 6GX  plan-2  H21  0.020
 6GX  plan-2  H22  0.020
 6GX  plan-3  C18  0.020
 6GX  plan-3  C19  0.020
 6GX  plan-3  C24  0.020
 6GX  plan-3  C23  0.020
 6GX  plan-3  C22  0.020
 6GX  plan-3  C21  0.020
 6GX  plan-3  C20  0.020
 6GX  plan-3  H26  0.020
 6GX  plan-3  H27  0.020
 6GX  plan-3  H28  0.020
 6GX  plan-3  H29  0.020
 6GX  plan-3  H30  0.020
 6GX  plan-4  O2   0.020
 6GX  plan-4  C11  0.020
 6GX  plan-4  C12  0.020
 6GX  plan-4  N2   0.020
 6GX  plan-4  C10  0.020
 6GX  plan-4  H4   0.020

