# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 14:45:37 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: {(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4
#
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
 O5G  O5G  {(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone  ligand  53  29  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O5G
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
 O5G  C3   C  CR5   0   0.268   1.4253   0.1928  -0.4741
 O5G  C11  C  CR16  0  -0.071   6.7229   1.7748  -0.7828
 O5G  C12  C  CR16  0  -0.363   7.6747   1.0424  -0.0942
 O5G  C13  C  CR6   0   0.195   7.2675  -0.0599   0.6546
 O5G  C14  C  CR16  0  -0.362   5.9118  -0.3580   0.6600
 O5G  C15  C  CH3   0  -0.726   8.2489  -0.8749   1.4374
 O5G  C16  C  CH2   0  -0.344  -0.4301  -1.7367  -1.6509
 O5G  C17  C  CH2   0  -0.188  -1.2243  -2.9538  -1.2470
 O5G  C19  C  CH2   0  -0.164  -2.9937  -1.6373  -0.5752
 O5G  C20  C  CH1   0  -0.081  -2.2848  -0.3174  -0.8931
 O5G  C21  C  CH2   0  -0.549  -2.7296   0.7269   0.1456
 O5G  C22  C  CR6   0   0.009  -4.2198   0.9572   0.1222
 O5G  C23  C  CR16  0  -0.286  -4.7700   1.7263  -0.8959
 O5G  C24  C  CR16  0  -0.270  -6.1355   1.9664  -0.9831
 O5G  C25  C  CR16  0  -0.254  -6.9737   1.4312  -0.0199
 O5G  C26  C  CR16  0  -0.381  -6.4548   0.6661   1.0172
 O5G  C27  C  CR6   0   0.351  -5.0839   0.4255   1.0926
 O5G  C29  C  CH3   0  -0.436  -5.3388  -0.8904   3.0571
 O5G  C4   C  CR15  0  -0.476   2.5930   0.8396  -0.8048
 O5G  C5   C  CR5   0   0.230   3.5882   0.1647  -0.0765
 O5G  C6   C  C     0   0.540   0.0342   0.5004  -0.8713
 O5G  C9   C  CR6   0   0.192   5.0273   0.4404  -0.0618
 O5G  N1   N  N     0  -0.267   3.0588  -0.8093   0.6542
 O5G  N10  N  N     0  -0.440   5.4271   1.4905  -0.7743
 O5G  N2   N  NR15  0  -0.468   1.7697  -0.7804   0.3976
 O5G  N7   N  NT    0  -0.520  -0.8344  -0.5612  -0.8637
 O5G  O18  O  O2    0  -0.478  -2.6006  -2.7066  -1.3965
 O5G  O28  O  O2    0  -0.468  -4.5141  -0.3111   2.0675
 O5G  O8   O  O     0  -0.432  -0.2678   1.6511  -1.1211
 O5G  H32  H  HCR6  0   0.260   7.0227   2.6348  -1.3718
 O5G  H33  H  HCR6  0   0.263   8.7174   1.3284  -0.1451
 O5G  H34  H  HCR6  0   0.261   5.5413  -1.2096   1.2162
 O5G  H36  H  HCH3  0   0.260   8.5104  -0.3650   2.3664
 O5G  H37  H  HCH3  0   0.251   7.8418  -1.8500   1.6995
 O5G  H35  H  HCH3  0   0.253   9.1739  -1.0254   0.8817
 O5G  H38  H  HCH2  0   0.280   0.6324  -1.9375  -1.5302
 O5G  H39  H  HCH2  0   0.255  -0.5980  -1.5335  -2.7153
 O5G  H40  H  HCH2  0   0.250  -0.9602  -3.7917  -1.8933
 O5G  H41  H  HCH2  0   0.212  -0.9884  -3.2338  -0.2102
 O5G  H42  H  HCH2  0   0.208  -2.8188  -1.8858   0.4816
 O5G  H43  H  HCH2  0   0.250  -4.0661  -1.5059  -0.7178
 O5G  H44  H  HCH1  0   0.247  -2.5806   0.0149  -1.8982
 O5G  H45  H  HCH2  0   0.258  -2.3882   0.4094   1.1317
 O5G  H46  H  HCH2  0   0.284  -2.2493   1.6784  -0.0651
 O5G  H47  H  HCR6  0   0.249  -4.1073   2.1553  -1.6393
 O5G  H48  H  HCR6  0   0.250  -6.5340   2.5669  -1.7899
 O5G  H49  H  HCR6  0   0.257  -8.0409   1.6067  -0.0633
 O5G  H50  H  HCR6  0   0.277  -7.1320   0.2630   1.7579
 O5G  H52  H  HCH3  0   0.228  -5.8781  -0.1358   3.6355
 O5G  H51  H  HCH3  0   0.227  -6.0630  -1.5878   2.6283
 O5G  H53  H  HCH3  0   0.259  -4.6796  -1.4377   3.7262
 O5G  H31  H  HCR5  0   0.275   2.7112   1.6681  -1.4818
 O5G  H30  H  HNR5  0   0.425   1.1492  -1.4111   0.8834

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
 O5G  C12  C11  aromatic  1.384  0.020  1.384
 O5G  C12  C13  aromatic  1.393  0.020  1.393
 O5G  C11  N10  aromatic  1.327  0.020  1.327
 O5G  C15  C13  single    1.497  0.020  1.497
 O5G  C13  C14  aromatic  1.388  0.020  1.388
 O5G  N10  C9   aromatic  1.330  0.020  1.330
 O5G  C14  C9   aromatic  1.393  0.020  1.393
 O5G  C9   C5   single    1.465  0.020  1.465
 O5G  C5   C4   aromatic  1.406  0.020  1.406
 O5G  C5   N1   aromatic  1.328  0.020  1.328
 O5G  C4   C3   aromatic  1.375  0.020  1.375
 O5G  N1   N2   aromatic  1.315  0.020  1.315
 O5G  N2   C3   aromatic  1.351  0.020  1.351
 O5G  C3   C6   single    1.479  0.020  1.479
 O5G  O8   C6   double    1.216  0.020  1.216
 O5G  C6   N7   single    1.372  0.020  1.372
 O5G  C29  O28  single    1.412  0.020  1.412
 O5G  C26  C25  aromatic  1.389  0.020  1.389
 O5G  C26  C27  aromatic  1.394  0.020  1.394
 O5G  C25  C24  aromatic  1.384  0.020  1.384
 O5G  O28  C27  single    1.348  0.020  1.348
 O5G  N7   C20  single    1.471  0.020  1.471
 O5G  N7   C16  single    1.471  0.020  1.471
 O5G  C27  C22  aromatic  1.404  0.020  1.404
 O5G  C24  C23  aromatic  1.389  0.020  1.389
 O5G  C20  C19  single    1.532  0.020  1.532
 O5G  C20  C21  single    1.539  0.020  1.539
 O5G  C16  C17  single    1.508  0.020  1.508
 O5G  C22  C23  aromatic  1.389  0.020  1.389
 O5G  C22  C21  single    1.508  0.020  1.508
 O5G  C19  O18  single    1.404  0.020  1.404
 O5G  C17  O18  single    1.406  0.020  1.406
 O5G  C11  H32  single    0.930  0.020  1.080
 O5G  C12  H33  single    0.930  0.020  1.080
 O5G  C14  H34  single    0.930  0.020  1.080
 O5G  C15  H36  single    0.970  0.020  1.090
 O5G  C15  H37  single    0.970  0.020  1.090
 O5G  C15  H35  single    0.970  0.020  1.090
 O5G  C16  H38  single    0.970  0.020  1.090
 O5G  C16  H39  single    0.970  0.020  1.090
 O5G  C17  H40  single    0.970  0.020  1.090
 O5G  C17  H41  single    0.970  0.020  1.090
 O5G  C19  H42  single    0.970  0.020  1.090
 O5G  C19  H43  single    0.970  0.020  1.090
 O5G  C20  H44  single    0.970  0.020  1.090
 O5G  C21  H45  single    0.970  0.020  1.090
 O5G  C21  H46  single    0.970  0.020  1.090
 O5G  C23  H47  single    0.930  0.020  1.080
 O5G  C24  H48  single    0.930  0.020  1.080
 O5G  C25  H49  single    0.930  0.020  1.080
 O5G  C26  H50  single    0.930  0.020  1.080
 O5G  C29  H52  single    0.970  0.020  1.090
 O5G  C29  H51  single    0.970  0.020  1.090
 O5G  C29  H53  single    0.970  0.020  1.090
 O5G  C4   H31  single    0.930  0.020  1.080
 O5G  N2   H30  single    0.860  0.020  1.020

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
 O5G  N2   C3   C6   124.25  3.000
 O5G  C6   C3   C4   129.51  3.000
 O5G  N2   C3   C4   106.11  3.000
 O5G  H32  C11  N10  116.32  3.000
 O5G  H32  C11  C12  119.97  3.000
 O5G  N10  C11  C12  123.71  3.000
 O5G  H33  C12  C13  121.05  3.000
 O5G  H33  C12  C11  119.94  3.000
 O5G  C13  C12  C11  119.01  3.000
 O5G  C15  C13  C14  121.43  3.000
 O5G  C14  C13  C12  117.22  3.000
 O5G  C15  C13  C12  121.35  3.000
 O5G  H34  C14  C9   119.98  3.000
 O5G  H34  C14  C13  120.35  3.000
 O5G  C9   C14  C13  119.67  3.000
 O5G  H35  C15  H37  108.45  3.000
 O5G  H35  C15  H36  107.17  3.000
 O5G  H37  C15  H36  107.65  3.000
 O5G  H35  C15  C13  111.42  3.000
 O5G  H37  C15  C13  111.62  3.000
 O5G  H36  C15  C13  110.35  3.000
 O5G  H39  C16  H38  106.94  3.000
 O5G  H39  C16  N7   109.22  3.000
 O5G  H38  C16  N7   110.88  3.000
 O5G  H39  C16  C17  109.20  3.000
 O5G  H38  C16  C17  109.61  3.000
 O5G  N7   C16  C17  110.90  3.000
 O5G  H41  C17  H40  108.13  3.000
 O5G  H41  C17  O18  110.79  3.000
 O5G  H40  C17  O18  108.00  3.000
 O5G  H41  C17  C16  110.18  3.000
 O5G  H40  C17  C16  109.49  3.000
 O5G  O18  C17  C16  110.18  3.000
 O5G  H43  C19  H42  108.03  3.000
 O5G  H43  C19  O18  106.90  3.000
 O5G  H42  C19  O18  110.21  3.000
 O5G  H43  C19  C20  108.93  3.000
 O5G  H42  C19  C20  108.70  3.000
 O5G  O18  C19  C20  113.90  3.000
 O5G  H44  C20  N7   109.49  3.000
 O5G  H44  C20  C21  109.53  3.000
 O5G  N7   C20  C21  112.58  3.000
 O5G  H44  C20  C19  109.01  3.000
 O5G  C21  C20  C19  108.12  3.000
 O5G  N7   C20  C19  108.03  3.000
 O5G  H46  C21  H45  106.96  3.000
 O5G  H46  C21  C22  107.46  3.000
 O5G  H45  C21  C22  111.58  3.000
 O5G  H46  C21  C20  109.62  3.000
 O5G  H45  C21  C20  108.80  3.000
 O5G  C22  C21  C20  112.26  3.000
 O5G  C27  C22  C23  118.19  3.000
 O5G  C23  C22  C21  119.16  3.000
 O5G  C27  C22  C21  122.65  3.000
 O5G  H47  C23  C24  119.30  3.000
 O5G  H47  C23  C22  118.64  3.000
 O5G  C24  C23  C22  122.06  3.000
 O5G  H48  C24  C25  120.69  3.000
 O5G  H48  C24  C23  120.32  3.000
 O5G  C25  C24  C23  118.99  3.000
 O5G  H49  C25  C26  119.17  3.000
 O5G  H49  C25  C24  120.42  3.000
 O5G  C26  C25  C24  120.40  3.000
 O5G  H50  C26  C27  120.96  3.000
 O5G  H50  C26  C25  118.85  3.000
 O5G  C27  C26  C25  120.18  3.000
 O5G  O28  C27  C26  123.30  3.000
 O5G  O28  C27  C22  116.53  3.000
 O5G  C26  C27  C22  120.17  3.000
 O5G  H53  C29  H51  108.78  3.000
 O5G  H53  C29  H52  108.73  3.000
 O5G  H51  C29  H52  108.73  3.000
 O5G  H53  C29  O28  106.48  3.000
 O5G  H51  C29  O28  111.94  3.000
 O5G  H52  C29  O28  112.07  3.000
 O5G  H31  C4   C5   128.14  3.000
 O5G  H31  C4   C3   127.34  3.000
 O5G  C5   C4   C3   104.52  3.000
 O5G  N1   C5   C9   121.61  3.000
 O5G  N1   C5   C4   110.80  3.000
 O5G  C9   C5   C4   127.59  3.000
 O5G  O8   C6   N7   125.20  3.000
 O5G  N7   C6   C3   115.67  3.000
 O5G  O8   C6   C3   119.06  3.000
 O5G  N10  C9   C5   115.99  3.000
 O5G  C5   C9   C14  121.39  3.000
 O5G  N10  C9   C14  122.62  3.000
 O5G  N2   N1   C5   105.51  3.000
 O5G  C9   N10  C11  117.78  3.000
 O5G  H30  N2   N1   119.68  3.000
 O5G  H30  N2   C3   127.15  3.000
 O5G  N1   N2   C3   113.06  3.000
 O5G  C6   N7   C20  119.74  3.000
 O5G  C20  N7   C16  113.12  3.000
 O5G  C6   N7   C16  116.19  3.000
 O5G  C19  O18  C17  110.22  3.000
 O5G  C29  O28  C27  118.94  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
 O5G  CONST_01  C9   C5   C4   C3   180.00   0.0  0
 O5G  CONST_02  N1   C5   C4   C3     0.00   0.0  0
 O5G  CONST_03  C5   N1   N2   C3     0.00   0.0  0
 O5G  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 O5G  CONST_05  C14  C9   N10  C11    0.00   0.0  0
 O5G  CONST_06  C5   C9   N10  C11  180.00   0.0  0
 O5G  CONST_07  C9   N10  C11  C12    0.00   0.0  0
 O5G  CONST_08  C9   C14  C13  C12    0.00   0.0  0
 O5G  CONST_09  N10  C11  C12  C13    0.00   0.0  0
 O5G  CONST_10  N10  C9   C14  C13    0.00   0.0  0
 O5G  CONST_11  C5   C9   C14  C13  180.00   0.0  0
 O5G  CONST_12  C4   C5   C9   C14  180.00   0.0  0
 O5G  CONST_13  N1   C5   C9   C14    0.00   0.0  0
 O5G  CONST_14  C25  C26  C27  C22    0.00   0.0  0
 O5G  CONST_15  C25  C24  C23  C22    0.00   0.0  0
 O5G  CONST_16  C26  C25  C24  C23    0.00   0.0  0
 O5G  CONST_17  C26  C27  C22  C23    0.00   0.0  0
 O5G  CONST_18  C27  C26  C25  C24    0.00   0.0  0
 O5G  CONST_19  C27  C22  C23  C24    0.00   0.0  0
 O5G  CONST_20  N10  C9   C5   C4     0.00   0.0  0
 O5G  CONST_21  N2   N1   C5   C4     0.00   0.0  0
 O5G  CONST_22  N1   N2   C3   C4     0.00   0.0  0
 O5G  CONST_23  N2   C3   C4   C5     0.00   0.0  0
 O5G  CONST_24  N2   N1   C5   C9   180.00   0.0  0
 O5G  CONST_25  N10  C9   C5   N1   180.00   0.0  0
 O5G  CONST_26  C15  C13  C12  C11  180.00   0.0  0
 O5G  CONST_27  C9   C14  C13  C15  180.00   0.0  0
 O5G  CONST_28  C26  C27  C22  C21  180.00   0.0  0
 O5G  CONST_29  C24  C23  C22  C21  180.00   0.0  0
 O5G  CONST_30  O28  C27  C22  C23  180.00   0.0  0
 O5G  CONST_31  O28  C27  C26  C25  180.00   0.0  0
 O5G  CONST_32  C6   C3   C4   C5   180.00   0.0  0
 O5G  CONST_33  N1   N2   C3   C6   180.00   0.0  0
 O5G  CONST_36  H34  C14  C13  C12  180.00   0.0  0
 O5G  CONST_37  H32  C11  C12  C13  180.00   0.0  0
 O5G  CONST_38  H33  C12  C13  C14  180.00   0.0  0
 O5G  CONST_39  H50  C26  C27  C22  180.00   0.0  0
 O5G  CONST_40  H48  C24  C23  C22  180.00   0.0  0
 O5G  CONST_41  H49  C25  C24  C23  180.00   0.0  0
 O5G  CONST_42  H47  C23  C24  C25  180.00   0.0  0
 O5G  CONST_43  H30  N2   C3   C4   180.00   0.0  0
 O5G  CONST_44  H31  C4   C5   C9     0.00   0.0  0
 O5G  CONST_46  O8   C6   N7   C20    0.00   0.0  0
 O5G  Var_01    C20  N7   C16  C17  -52.74  30.0  1
 O5G  Var_02    C20  C19  O18  C17   60.73  30.0  1
 O5G  Var_03    O18  C17  C16  N7    57.16  30.0  1
 O5G  Var_04    C27  C22  C21  C20  103.59  30.0  2
 O5G  Var_05    N7   C6   C3   C4   154.46  30.0  2
 O5G  Var_06    H40  C17  O18  C19  179.64  30.0  1
 O5G  Var_07    H36  C15  C13  C12   78.24  30.0  2
 O5G  Var_08    H52  C29  O28  C27  -61.67  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
 O5G  chir_01  C20  N7  C19  C21  negativ

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
 O5G  plan-1  C3   0.020
 O5G  plan-1  C4   0.020
 O5G  plan-1  C5   0.020
 O5G  plan-1  C6   0.020
 O5G  plan-1  C9   0.020
 O5G  plan-1  N1   0.020
 O5G  plan-1  N2   0.020
 O5G  plan-1  H31  0.020
 O5G  plan-1  H30  0.020
 O5G  plan-2  C11  0.020
 O5G  plan-2  C12  0.020
 O5G  plan-2  C13  0.020
 O5G  plan-2  C14  0.020
 O5G  plan-2  C15  0.020
 O5G  plan-2  C5   0.020
 O5G  plan-2  C9   0.020
 O5G  plan-2  N10  0.020
 O5G  plan-2  H32  0.020
 O5G  plan-2  H33  0.020
 O5G  plan-2  H34  0.020
 O5G  plan-3  C21  0.020
 O5G  plan-3  C22  0.020
 O5G  plan-3  C23  0.020
 O5G  plan-3  C24  0.020
 O5G  plan-3  C25  0.020
 O5G  plan-3  C26  0.020
 O5G  plan-3  C27  0.020
 O5G  plan-3  O28  0.020
 O5G  plan-3  H47  0.020
 O5G  plan-3  H48  0.020
 O5G  plan-3  H49  0.020
 O5G  plan-3  H50  0.020
 O5G  plan-4  C3   0.020
 O5G  plan-4  C16  0.020
 O5G  plan-4  C20  0.020
 O5G  plan-4  C6   0.020
 O5G  plan-4  N7   0.020
 O5G  plan-4  O8   0.020

