# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:19:12 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC(=O)Nc2cncc(OCC(=O)N3CCNC(=O)C3)c2)cc1
#
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
 H1G  H1G  2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide  ligand  51  29  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H1G
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
 H1G  N1   N  N     0  -0.372   1.0499  -3.6862  -0.4716
 H1G  N3   N  NR16  0  -0.621   7.9668   1.1904   0.7118
 H1G  C4   C  CR6   0   0.132  -5.4260  -0.3555   0.2378
 H1G  C5   C  CH2   0  -0.704  -4.5119  -1.5407   0.2392
 H1G  C6   C  C     0   0.560  -3.0491  -1.1523   0.1006
 H1G  C7   C  CR6   0   0.314  -0.8434  -2.2588  -0.1787
 H1G  C8   C  CR16  0  -0.337  -0.0114  -1.1507  -0.1333
 H1G  C10  C  CR16  0  -0.199   1.8591  -2.6323  -0.4284
 H1G  C13  C  C     0   0.542   4.1007   1.0342  -0.2145
 H1G  C15  C  C     0  -0.254   7.1311   2.3718   0.8076
 H1G  C17  C  C     0  -0.409   6.3066  -0.0138  -0.6248
 H1G  O4   O  O     0  -0.448  -2.6586  -0.0039   0.1460
 H1G  C3   C  CR16  0  -0.286  -5.9855   0.1152  -0.9410
 H1G  C2   C  CR16  0  -0.371  -6.8131   1.2326  -0.9626
 H1G  C18  C  CR16  0  -0.283  -5.7202   0.3264   1.4171
 H1G  C19  C  CR16  0  -0.332  -6.5408   1.4386   1.4183
 H1G  C1   C  CR6   0   0.369  -7.0942   1.9050   0.2238
 H1G  O    O  O2    0  -0.472  -7.8800   2.9957   0.3150
 H1G  C    C  CH3   0  -0.436  -8.4471   3.5178  -0.8694
 H1G  N    N  NH1   0  -0.748  -2.2280  -2.2264  -0.0610
 H1G  C11  C  CR16  0  -0.163  -0.2482  -3.5171  -0.3531
 H1G  C9   C  CR6   0   0.348   1.3631  -1.3438  -0.2605
 H1G  O1   O  O2    0  -0.460   2.1161  -0.2306  -0.2063
 H1G  C12  C  CH2   0  -0.333   3.5079  -0.3652  -0.3104
 H1G  O3   O  O     0  -0.472   3.3910   2.0043  -0.0248
 H1G  N2   N  NR6   0  -0.477   5.4408   1.1117  -0.3538
 H1G  C16  C  CR6   0   0.519   7.6564   0.0589   0.0715
 H1G  O2   O  O     0  -0.501   8.4066  -0.9049   0.0047
 H1G  C14  C  C     0  -0.344   6.1299   2.3852  -0.3240
 H1G  H1   H  HNR6  0   0.406   8.8524   1.2042   1.1967
 H1G  H2   H  HCH2  0   0.304  -4.6144  -2.1111   1.1680
 H1G  H3   H  HCH2  0   0.296  -4.7723  -2.2338  -0.5653
 H1G  H4   H  HCR6  0   0.300  -0.3947  -0.1513  -0.0010
 H1G  H5   H  HCR6  0   0.278   2.9179  -2.8354  -0.5313
 H1G  H6   H  H     0   0.249   6.6119   2.3984   1.7691
 H1G  H7   H  H     0   0.264   7.7673   3.2544   0.7491
 H1G  H8   H  H     0   0.300   5.8565  -0.9505  -0.3006
 H1G  H9   H  H     0   0.293   6.5002  -0.1095  -1.6992
 H1G  H10  H  HCR6  0   0.253  -5.7808  -0.3958  -1.8746
 H1G  H11  H  HCR6  0   0.278  -7.2253   1.5577  -1.9083
 H1G  H12  H  HCR6  0   0.251  -5.3034  -0.0191   2.3559
 H1G  H13  H  HCR6  0   0.261  -6.7585   1.9561   2.3446
 H1G  H14  H  HCH3  0   0.259  -9.0208   4.3945  -0.5784
 H1G  H15  H  HCH3  0   0.227  -7.6821   3.8212  -1.5889
 H1G  H16  H  HCH3  0   0.227  -9.1193   2.8026  -1.3511
 H1G  H17  H  HNH1  0   0.421  -2.6787  -3.1296  -0.0908
 H1G  H18  H  HCR6  0   0.272  -0.8691  -4.4075  -0.3945
 H1G  H19  H  HCH2  0   0.274   3.7933  -0.8285  -1.2627
 H1G  H20  H  HCH2  0   0.273   3.9054  -0.9924   0.4967
 H1G  H21  H  H     0   0.286   5.4170   3.1924  -0.1864
 H1G  H22  H  H     0   0.267   6.6361   2.5430  -1.2813

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
 H1G  N3   C15  single    1.450  0.020  1.450
 H1G  N3   C16  single    1.337  0.020  1.337
 H1G  C15  C14  single    1.511  0.020  1.511
 H1G  O2   C16  double    1.223  0.020  1.223
 H1G  C16  C17  single    1.521  0.020  1.521
 H1G  C14  N2   single    1.448  0.020  1.448
 H1G  C17  N2   single    1.446  0.020  1.446
 H1G  N2   C13  single    1.349  0.020  1.349
 H1G  C13  C12  single    1.523  0.020  1.523
 H1G  C13  O3   double    1.217  0.020  1.217
 H1G  C12  O1   single    1.402  0.020  1.402
 H1G  O1   C9   single    1.345  0.020  1.345
 H1G  C9   C8   aromatic  1.394  0.020  1.394
 H1G  C9   C10  aromatic  1.391  0.020  1.391
 H1G  C8   C7   aromatic  1.386  0.020  1.386
 H1G  O4   C6   double    1.214  0.020  1.214
 H1G  C    O    single    1.413  0.020  1.413
 H1G  C10  N1   aromatic  1.329  0.020  1.329
 H1G  C18  C19  aromatic  1.382  0.020  1.382
 H1G  C18  C4   aromatic  1.394  0.020  1.394
 H1G  C19  C1   aromatic  1.397  0.020  1.397
 H1G  C6   N    single    1.362  0.020  1.362
 H1G  C6   C5   single    1.520  0.020  1.520
 H1G  C7   N    single    1.390  0.020  1.390
 H1G  C7   C11  aromatic  1.403  0.020  1.403
 H1G  C1   O    single    1.347  0.020  1.347
 H1G  C1   C2   aromatic  1.392  0.020  1.392
 H1G  C4   C5   single    1.497  0.020  1.497
 H1G  C4   C3   aromatic  1.387  0.020  1.387
 H1G  N1   C11  aromatic  1.314  0.020  1.314
 H1G  C3   C2   aromatic  1.391  0.020  1.391
 H1G  N3   H1   single    0.860  0.020  1.020
 H1G  C5   H2   single    0.970  0.020  1.090
 H1G  C5   H3   single    0.970  0.020  1.090
 H1G  C8   H4   single    0.930  0.020  1.080
 H1G  C10  H5   single    0.930  0.020  1.080
 H1G  C15  H6   single    0.970  0.020  1.090
 H1G  C15  H7   single    0.970  0.020  1.090
 H1G  C17  H8   single    0.970  0.020  1.090
 H1G  C17  H9   single    0.970  0.020  1.090
 H1G  C3   H10  single    0.930  0.020  1.080
 H1G  C2   H11  single    0.930  0.020  1.080
 H1G  C18  H12  single    0.930  0.020  1.080
 H1G  C19  H13  single    0.930  0.020  1.080
 H1G  C    H14  single    0.970  0.020  1.090
 H1G  C    H15  single    0.970  0.020  1.090
 H1G  C    H16  single    0.970  0.020  1.090
 H1G  N    H17  single    0.860  0.020  1.020
 H1G  C11  H18  single    0.930  0.020  1.080
 H1G  C12  H19  single    0.970  0.020  1.090
 H1G  C12  H20  single    0.970  0.020  1.090
 H1G  C14  H21  single    0.970  0.020  1.090
 H1G  C14  H22  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
 H1G  C11  N1   C10  119.75  3.000
 H1G  H1   N3   C16  116.44  3.000
 H1G  H1   N3   C15  117.55  3.000
 H1G  C16  N3   C15  125.97  3.000
 H1G  C18  C4   C3   117.90  3.000
 H1G  C3   C4   C5   121.06  3.000
 H1G  C18  C4   C5   121.03  3.000
 H1G  H3   C5   H2   105.77  3.000
 H1G  H3   C5   C6   108.91  3.000
 H1G  H2   C5   C6   107.50  3.000
 H1G  H3   C5   C4   110.84  3.000
 H1G  H2   C5   C4   110.87  3.000
 H1G  C6   C5   C4   112.66  3.000
 H1G  N    C6   O4   123.83  3.000
 H1G  N    C6   C5   112.93  3.000
 H1G  O4   C6   C5   123.23  3.000
 H1G  C11  C7   N    117.01  3.000
 H1G  C11  C7   C8   117.80  3.000
 H1G  N    C7   C8   125.19  3.000
 H1G  H4   C8   C9   119.35  3.000
 H1G  H4   C8   C7   122.10  3.000
 H1G  C9   C8   C7   118.55  3.000
 H1G  H5   C10  C9   122.27  3.000
 H1G  H5   C10  N1   116.31  3.000
 H1G  C9   C10  N1   121.42  3.000
 H1G  N2   C13  O3   123.34  3.000
 H1G  O3   C13  C12  121.02  3.000
 H1G  N2   C13  C12  115.65  3.000
 H1G  H7   C15  H6   107.75  3.000
 H1G  H7   C15  C14  109.84  3.000
 H1G  H6   C15  C14  110.10  3.000
 H1G  H7   C15  N3   108.66  3.000
 H1G  H6   C15  N3   110.59  3.000
 H1G  C14  C15  N3   109.85  3.000
 H1G  H9   C17  H8   106.86  3.000
 H1G  H9   C17  C16  107.23  3.000
 H1G  H8   C17  C16  105.77  3.000
 H1G  H9   C17  N2   110.95  3.000
 H1G  H8   C17  N2   111.50  3.000
 H1G  C16  C17  N2   114.11  3.000
 H1G  H10  C3   C2   118.55  3.000
 H1G  H10  C3   C4   119.72  3.000
 H1G  C2   C3   C4   121.73  3.000
 H1G  H11  C2   C1   121.53  3.000
 H1G  H11  C2   C3   118.80  3.000
 H1G  C1   C2   C3   119.67  3.000
 H1G  H12  C18  C19  118.96  3.000
 H1G  H12  C18  C4   119.73  3.000
 H1G  C19  C18  C4   121.32  3.000
 H1G  H13  C19  C1   119.49  3.000
 H1G  H13  C19  C18  120.30  3.000
 H1G  C1   C19  C18  120.21  3.000
 H1G  O    C1   C19  116.33  3.000
 H1G  O    C1   C2   124.50  3.000
 H1G  C19  C1   C2   119.18  3.000
 H1G  C    O    C1   118.45  3.000
 H1G  H16  C    H15  108.77  3.000
 H1G  H16  C    H14  108.72  3.000
 H1G  H15  C    H14  108.76  3.000
 H1G  H16  C    O    111.99  3.000
 H1G  H15  C    O    111.92  3.000
 H1G  H14  C    O    106.58  3.000
 H1G  H17  N    C7   114.91  3.000
 H1G  H17  N    C6   116.10  3.000
 H1G  C7   N    C6   128.99  3.000
 H1G  H18  C11  C7   119.83  3.000
 H1G  H18  C11  N1   117.10  3.000
 H1G  C7   C11  N1   123.07  3.000
 H1G  O1   C9   C10  124.88  3.000
 H1G  C10  C9   C8   119.42  3.000
 H1G  O1   C9   C8   115.70  3.000
 H1G  C12  O1   C9   118.25  3.000
 H1G  H20  C12  H19  107.64  3.000
 H1G  H20  C12  O1   111.10  3.000
 H1G  H19  C12  O1   111.30  3.000
 H1G  H20  C12  C13  109.76  3.000
 H1G  H19  C12  C13  109.97  3.000
 H1G  O1   C12  C13  107.07  3.000
 H1G  C14  N2   C17  113.80  3.000
 H1G  C17  N2   C13  124.71  3.000
 H1G  C14  N2   C13  121.39  3.000
 H1G  O2   C16  C17  118.80  3.000
 H1G  C17  C16  N3   117.78  3.000
 H1G  O2   C16  N3   123.42  3.000
 H1G  H22  C14  H21  107.90  3.000
 H1G  H22  C14  N2   109.20  3.000
 H1G  H21  C14  N2   110.12  3.000
 H1G  H22  C14  C15  110.48  3.000
 H1G  H21  C14  C15  110.30  3.000
 H1G  N2   C14  C15  108.84  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
 H1G  CONST_01  C8   C9   C10  N1      0.00   0.0  0
 H1G  CONST_02  C8   C7   C11  N1      0.00   0.0  0
 H1G  CONST_03  C1   C19  C18  C4      0.00   0.0  0
 H1G  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 H1G  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 H1G  CONST_06  C10  N1   C11  C7      0.00   0.0  0
 H1G  CONST_07  C19  C18  C4   C3      0.00   0.0  0
 H1G  CONST_08  C19  C1   C2   C3      0.00   0.0  0
 H1G  CONST_09  C18  C19  C1   C2      0.00   0.0  0
 H1G  CONST_10  C18  C4   C3   C2      0.00   0.0  0
 H1G  CONST_11  C9   C8   C7   C11     0.00   0.0  0
 H1G  CONST_12  C9   C10  N1   C11     0.00   0.0  0
 H1G  CONST_13  C17  C16  N3   C15     0.00   0.0  0
 H1G  CONST_14  O1   C9   C10  N1    180.00   0.0  0
 H1G  CONST_15  N    C7   C11  N1    180.00   0.0  0
 H1G  CONST_16  C19  C18  C4   C5    180.00   0.0  0
 H1G  CONST_17  C2   C3   C4   C5    180.00   0.0  0
 H1G  CONST_18  O1   C9   C8   C7    180.00   0.0  0
 H1G  CONST_19  O    C1   C2   C3    180.00   0.0  0
 H1G  CONST_20  O    C1   C19  C18   180.00   0.0  0
 H1G  CONST_21  C9   C8   C7   N     180.00   0.0  0
 H1G  CONST_22  O2   C16  N3   C15   180.00   0.0  0
 H1G  CONST_23  H13  C19  C18  C4    180.00   0.0  0
 H1G  CONST_24  H11  C2   C3   C4    180.00   0.0  0
 H1G  CONST_25  H5   C10  C9   C8    180.00   0.0  0
 H1G  CONST_26  H18  C11  C7   C8    180.00   0.0  0
 H1G  CONST_27  H4   C8   C9   C10   180.00   0.0  0
 H1G  CONST_28  H12  C18  C4   C3    180.00   0.0  0
 H1G  CONST_29  H10  C3   C4   C18   180.00   0.0  0
 H1G  CONST_30  H1   N3   C16  C17   180.00   0.0  0
 H1G  CONST_31  C12  C13  N2   C17     0.00   0.0  0
 H1G  CONST_32  O3   C13  N2   C17   180.00   0.0  0
 H1G  CONST_33  C14  N2   C13  C12   180.00   0.0  0
 H1G  CONST_34  C14  N2   C13  O3      0.00   0.0  0
 H1G  CONST_35  C8   C7   N    C6      0.00   0.0  0
 H1G  CONST_36  C11  C7   N    C6    180.00   0.0  0
 H1G  CONST_37  H17  N    C7   C8    180.00   0.0  0
 H1G  CONST_38  C7   N    C6   C5    180.00   0.0  0
 H1G  CONST_39  O4   C6   N    C7      0.00   0.0  0
 H1G  Var_01    N2   C14  C15  N3     51.58  30.0  1
 H1G  Var_02    N2   C17  C16  N3     -7.75  30.0  1
 H1G  Var_03    C17  N2   C14  C15   -62.96  30.0  1
 H1G  Var_04    C14  C15  N3   C16   -22.23  30.0  1
 H1G  Var_05    C14  N2   C17  C16    40.10  30.0  1
 H1G  Var_06    C18  C4   C5   C6    -86.86  30.0  3
 H1G  Var_07    O4   C6   C5   C4      8.28  30.0  2
 H1G  Var_08    N2   C13  C12  O1   -177.24  30.0  1
 H1G  Var_09    H14  C    O    C1   -178.94  30.0  3
 H1G  Var_10    H19  C12  O1   C9     59.96  30.0  1

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
 H1G  plan-1  C4   0.020
 H1G  plan-1  C5   0.020
 H1G  plan-1  C3   0.020
 H1G  plan-1  C2   0.020
 H1G  plan-1  C18  0.020
 H1G  plan-1  C19  0.020
 H1G  plan-1  C1   0.020
 H1G  plan-1  O    0.020
 H1G  plan-1  H10  0.020
 H1G  plan-1  H11  0.020
 H1G  plan-1  H12  0.020
 H1G  plan-1  H13  0.020
 H1G  plan-2  N1   0.020
 H1G  plan-2  C7   0.020
 H1G  plan-2  C8   0.020
 H1G  plan-2  C10  0.020
 H1G  plan-2  N    0.020
 H1G  plan-2  C11  0.020
 H1G  plan-2  C9   0.020
 H1G  plan-2  O1   0.020
 H1G  plan-2  H4   0.020
 H1G  plan-2  H5   0.020
 H1G  plan-2  H18  0.020
 H1G  plan-3  C13  0.020
 H1G  plan-3  C17  0.020
 H1G  plan-3  C12  0.020
 H1G  plan-3  O3   0.020
 H1G  plan-3  N2   0.020
 H1G  plan-3  C14  0.020
 H1G  plan-4  C5   0.020
 H1G  plan-4  C6   0.020
 H1G  plan-4  C7   0.020
 H1G  plan-4  O4   0.020
 H1G  plan-4  N    0.020
 H1G  plan-4  H17  0.020
 H1G  plan-5  N3   0.020
 H1G  plan-5  C15  0.020
 H1G  plan-5  C17  0.020
 H1G  plan-5  C16  0.020
 H1G  plan-5  O2   0.020
 H1G  plan-5  H1   0.020

