# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:43:11 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: N-[(1S)-3-hydroxy-2-oxo-1-(2-phenylethyl)propyl]-Nalpha-[(pyridin-3-ylmethoxy)carbonyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3
#
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
 P10  P10  N-[(1S)-3-hydroxy-2-oxo-1-(2-phenylethyl)propyl]-Nalpha-[(pyridin-3-ylmethoxy)carbonyl]-L-phenylalaninamide  ligand  64  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P10
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
 P10  C12   C  C     0   0.371  -3.2697   1.9673   1.6574
 P10  C2    C  CH2   0  -0.252  -3.8059   3.3708   1.6912
 P10  O1    O  OH1   0  -0.657  -4.0907   3.7457   3.0023
 P10  O13   O  O     0  -0.379  -2.9460   1.3570   2.6436
 P10  C14   C  CH1   0  -0.184  -3.1867   1.3578   0.2625
 P10  C15   C  CH2   0  -0.464  -4.4802   0.5924  -0.0271
 P10  C16   C  CH2   0  -0.514  -4.5754   0.1273  -1.4820
 P10  C17   C  CR6   0   0.135  -5.8858  -0.5585  -1.7519
 P10  C18   C  CR16  0  -0.310  -7.0125   0.1780  -2.1118
 P10  C19   C  CR16  0  -0.239  -8.2320  -0.4486  -2.3306
 P10  C20   C  CR16  0  -0.272  -8.3430  -1.8261  -2.1896
 P10  C21   C  CR16  0  -0.240  -7.2274  -2.5701  -1.8281
 P10  C22   C  CR16  0  -0.310  -6.0096  -1.9386  -1.6110
 P10  N23   N  NH1   0  -0.643  -2.0503   0.4812   0.1542
 P10  C24   C  C     0   0.582  -0.8042   0.9440   0.3217
 P10  O25   O  O     0  -0.483  -0.5551   2.1297   0.4754
 P10  C26   C  CH1   0  -0.225   0.2813  -0.1204   0.3734
 P10  C27   C  CH2   0  -0.520   0.4624  -0.5687   1.8414
 P10  C28   C  CR6   0   0.131   1.5755  -1.5680   1.9673
 P10  C29   C  CR16  0  -0.308   2.8726  -1.1522   2.2563
 P10  C30   C  CR16  0  -0.244   3.9185  -2.0649   2.3023
 P10  C31   C  CR16  0  -0.266   3.6785  -3.4105   2.0615
 P10  C32   C  CR16  0  -0.243   2.3861  -3.8373   1.7822
 P10  C33   C  CR16  0  -0.290   1.3455  -2.9213   1.7335
 P10  N34   N  NH1   0  -0.655   1.4999   0.4112  -0.1719
 P10  C35   C  C     0   0.773   2.3479  -0.3493  -0.8959
 P10  O36   O  O     0  -0.504   2.0885  -1.4278  -1.3826
 P10  O37   O  O2    0  -0.479   3.5255   0.2709  -1.0336
 P10  C38   C  CH2   0  -0.239   4.5528  -0.4302  -1.7345
 P10  C39   C  CR6   0  -0.017   5.8406   0.2730  -1.4426
 P10  C40   C  CR16  0  -0.163   6.3628   0.3158  -0.1537
 P10  C41   C  CR16  0  -0.321   7.5592   0.9748   0.0654
 P10  C42   C  CR16  0  -0.063   8.1959   1.5676  -1.0174
 P10  N43   N  N     0  -0.401   7.7117   1.5352  -2.2515
 P10  C44   C  CR16  0  -0.096   6.5595   0.9044  -2.4485
 P10  H021  H  HCH2  0   0.235  -4.6777   3.4271   1.0230
 P10  H022  H  HCH2  0   0.246  -3.0329   3.9971   1.2188
 P10  H01   H  HOH1  0   0.464  -4.4047   4.6542   2.9893
 P10  H14   H  HCH1  0   0.281  -3.0978   2.1669  -0.4709
 P10  H151  H  HCH2  0   0.260  -4.5592  -0.2601   0.6535
 P10  H152  H  HCH2  0   0.268  -5.3285   1.2455   0.1910
 P10  H161  H  HCH2  0   0.255  -4.4657   0.9936  -2.1388
 P10  H162  H  HCH2  0   0.252  -3.7539  -0.5532  -1.7173
 P10  H18   H  HCR6  0   0.247  -6.9335   1.2531  -2.2275
 P10  H19   H  HCR6  0   0.254  -9.0959   0.1385  -2.6152
 P10  H20   H  HCR6  0   0.254  -9.2919  -2.3166  -2.3648
 P10  H21   H  HCR6  0   0.254  -7.3039  -3.6445  -1.7193
 P10  H22   H  HCR6  0   0.246  -5.1412  -2.5258  -1.3346
 P10  H23   H  HNH1  0   0.411  -2.2041  -0.5126   0.0846
 P10  H26   H  HCH1  0   0.296  -0.0129  -0.9820  -0.2278
 P10  H271  H  HCH2  0   0.265   0.6738   0.3108   2.4550
 P10  H272  H  HCH2  0   0.267  -0.4792  -0.9898   2.2001
 P10  H29   H  HCR6  0   0.250   3.0690  -0.1049   2.4535
 P10  H30   H  HCR6  0   0.253   4.9200  -1.7254   2.5351
 P10  H31   H  HCR6  0   0.254   4.4913  -4.1241   2.0975
 P10  H32   H  HCR6  0   0.253   2.1884  -4.8862   1.6018
 P10  H33   H  HCR6  0   0.246   0.3414  -3.2630   1.5079
 P10  H34   H  HNH1  0   0.398   1.8517   1.2644   0.2363
 P10  H381  H  HCH2  0   0.253   4.6020  -1.4676  -1.3973
 P10  H382  H  HCH2  0   0.254   4.3487  -0.4351  -2.8078
 P10  H40   H  HCR6  0   0.267   5.8432  -0.1642   0.6672
 P10  H41   H  HCR6  0   0.275   7.9967   1.0299   1.0525
 P10  H42   H  HCR6  0   0.268   9.1357   2.0903  -0.8773
 P10  H44   H  HCR6  0   0.264   6.1824   0.8950  -3.4668

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
 P10  C12  C2    single    1.503  0.020  1.503
 P10  C12  O13   double    1.204  0.020  1.204
 P10  C12  C14   single    1.525  0.020  1.525
 P10  C2   O1    single    1.393  0.020  1.393
 P10  C2   H021  single    0.970  0.020  1.090
 P10  C2   H022  single    0.970  0.020  1.090
 P10  O1   H01   single    0.850  0.020  0.980
 P10  C14  C15   single    1.531  0.020  1.531
 P10  C14  N23   single    1.439  0.020  1.439
 P10  C14  H14   single    0.970  0.020  1.090
 P10  C15  C16   single    1.530  0.020  1.530
 P10  C15  H151  single    0.970  0.020  1.090
 P10  C15  H152  single    0.970  0.020  1.090
 P10  C16  C17   single    1.503  0.020  1.503
 P10  C16  H161  single    0.970  0.020  1.090
 P10  C16  H162  single    0.970  0.020  1.090
 P10  C17  C18   aromatic  1.393  0.020  1.393
 P10  C17  C22   aromatic  1.393  0.020  1.393
 P10  C18  C19   aromatic  1.388  0.020  1.388
 P10  C18  H18   single    0.930  0.020  1.080
 P10  C19  C20   aromatic  1.389  0.020  1.389
 P10  C19  H19   single    0.930  0.020  1.080
 P10  C20  C21   aromatic  1.389  0.020  1.389
 P10  C20  H20   single    0.930  0.020  1.080
 P10  C21  C22   aromatic  1.389  0.020  1.389
 P10  C21  H21   single    0.930  0.020  1.080
 P10  C22  H22   single    0.930  0.020  1.080
 P10  N23  C24   single    1.340  0.020  1.340
 P10  N23  H23   single    0.860  0.020  1.020
 P10  C24  O25   double    1.221  0.020  1.221
 P10  C24  C26   single    1.521  0.020  1.521
 P10  C26  C27   single    1.546  0.020  1.546
 P10  C26  N34   single    1.437  0.020  1.437
 P10  C26  H26   single    0.970  0.020  1.090
 P10  C27  C28   single    1.501  0.020  1.501
 P10  C27  H271  single    0.970  0.020  1.090
 P10  C27  H272  single    0.970  0.020  1.090
 P10  C28  C29   aromatic  1.392  0.020  1.392
 P10  C28  C33   aromatic  1.392  0.020  1.392
 P10  C29  C30   aromatic  1.389  0.020  1.389
 P10  C29  H29   single    0.930  0.020  1.080
 P10  C30  C31   aromatic  1.388  0.020  1.388
 P10  C30  H30   single    0.930  0.020  1.080
 P10  C31  C32   aromatic  1.389  0.020  1.389
 P10  C31  H31   single    0.930  0.020  1.080
 P10  C32  C33   aromatic  1.387  0.020  1.387
 P10  C32  H32   single    0.930  0.020  1.080
 P10  C33  H33   single    0.930  0.020  1.080
 P10  N34  C35   single    1.350  0.020  1.350
 P10  N34  H34   single    0.860  0.020  1.020
 P10  C35  O36   double    1.211  0.020  1.211
 P10  C35  O37   single    1.338  0.020  1.338
 P10  O37  C38   single    1.428  0.020  1.428
 P10  C38  C39   single    1.496  0.020  1.496
 P10  C38  H381  single    0.970  0.020  1.090
 P10  C38  H382  single    0.970  0.020  1.090
 P10  C39  C40   aromatic  1.391  0.020  1.391
 P10  C39  C44   aromatic  1.388  0.020  1.388
 P10  C40  C41   aromatic  1.383  0.020  1.383
 P10  C40  H40   single    0.930  0.020  1.080
 P10  C41  C42   aromatic  1.389  0.020  1.389
 P10  C41  H41   single    0.930  0.020  1.080
 P10  C42  N43   aromatic  1.326  0.020  1.326
 P10  C42  H42   single    0.930  0.020  1.080
 P10  N43  C44   aromatic  1.328  0.020  1.328
 P10  C44  H44   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
 P10  C14   C12  O13   122.15  3.000
 P10  C14   C12  C2    114.42  3.000
 P10  O13   C12  C2    123.43  3.000
 P10  H022  C2   H021  105.47  3.000
 P10  H022  C2   O1    113.21  3.000
 P10  H021  C2   O1    113.32  3.000
 P10  H022  C2   C12   105.73  3.000
 P10  H021  C2   C12   108.48  3.000
 P10  O1    C2   C12   110.21  3.000
 P10  H01   O1   C2    107.96  3.000
 P10  H14   C14  N23   109.59  3.000
 P10  H14   C14  C15   108.13  3.000
 P10  N23   C14  C15   110.40  3.000
 P10  H14   C14  C12   108.76  3.000
 P10  N23   C14  C12   110.81  3.000
 P10  C15   C14  C12   109.09  3.000
 P10  H152  C15  H151  106.60  3.000
 P10  H152  C15  C16   108.86  3.000
 P10  H151  C15  C16   110.50  3.000
 P10  H152  C15  C14   108.63  3.000
 P10  H151  C15  C14   109.45  3.000
 P10  C16   C15  C14   112.61  3.000
 P10  H162  C16  H161  106.79  3.000
 P10  H162  C16  C17   109.43  3.000
 P10  H161  C16  C17   109.95  3.000
 P10  H162  C16  C15   110.32  3.000
 P10  H161  C16  C15   108.92  3.000
 P10  C17   C16  C15   111.32  3.000
 P10  C22   C17  C18   118.55  3.000
 P10  C22   C17  C16   120.75  3.000
 P10  C18   C17  C16   120.67  3.000
 P10  H18   C18  C19   119.65  3.000
 P10  H18   C18  C17   119.52  3.000
 P10  C19   C18  C17   120.83  3.000
 P10  H19   C19  C20   120.04  3.000
 P10  H19   C19  C18   119.84  3.000
 P10  C20   C19  C18   120.11  3.000
 P10  H20   C20  C21   120.24  3.000
 P10  H20   C20  C19   120.19  3.000
 P10  C21   C20  C19   119.57  3.000
 P10  H21   C21  C22   119.84  3.000
 P10  H21   C21  C20   120.07  3.000
 P10  C22   C21  C20   120.10  3.000
 P10  H22   C22  C21   119.73  3.000
 P10  H22   C22  C17   119.42  3.000
 P10  C21   C22  C17   120.84  3.000
 P10  H23   N23  C24   119.41  3.000
 P10  H23   N23  C14   119.02  3.000
 P10  C24   N23  C14   120.97  3.000
 P10  C26   C24  O25   121.97  3.000
 P10  C26   C24  N23   115.23  3.000
 P10  O25   C24  N23   122.74  3.000
 P10  H26   C26  N34   108.16  3.000
 P10  H26   C26  C27   109.02  3.000
 P10  N34   C26  C27   111.62  3.000
 P10  H26   C26  C24   109.96  3.000
 P10  N34   C26  C24   109.47  3.000
 P10  C27   C26  C24   108.60  3.000
 P10  H272  C27  H271  107.02  3.000
 P10  H272  C27  C28   110.79  3.000
 P10  H271  C27  C28   110.20  3.000
 P10  H272  C27  C26   108.83  3.000
 P10  H271  C27  C26   108.81  3.000
 P10  C28   C27  C26   111.08  3.000
 P10  C33   C28  C29   118.62  3.000
 P10  C33   C28  C27   120.69  3.000
 P10  C29   C28  C27   120.62  3.000
 P10  H29   C29  C30   119.51  3.000
 P10  H29   C29  C28   119.68  3.000
 P10  C30   C29  C28   120.81  3.000
 P10  H30   C30  C31   120.08  3.000
 P10  H30   C30  C29   119.84  3.000
 P10  C31   C30  C29   120.08  3.000
 P10  H31   C31  C32   120.19  3.000
 P10  H31   C31  C30   120.24  3.000
 P10  C32   C31  C30   119.57  3.000
 P10  H32   C32  C33   119.80  3.000
 P10  H32   C32  C31   120.07  3.000
 P10  C33   C32  C31   120.13  3.000
 P10  H33   C33  C32   119.59  3.000
 P10  H33   C33  C28   119.62  3.000
 P10  C32   C33  C28   120.79  3.000
 P10  H34   N34  C35   118.32  3.000
 P10  H34   N34  C26   117.06  3.000
 P10  C35   N34  C26   121.87  3.000
 P10  O37   C35  O36   124.04  3.000
 P10  O37   C35  N34   110.30  3.000
 P10  O36   C35  N34   125.64  3.000
 P10  C38   O37  C35   117.14  3.000
 P10  H382  C38  H381  107.92  3.000
 P10  H382  C38  C39   110.77  3.000
 P10  H381  C38  C39   110.33  3.000
 P10  H382  C38  O37   110.49  3.000
 P10  H381  C38  O37   110.33  3.000
 P10  C39   C38  O37   107.02  3.000
 P10  C44   C39  C40   117.57  3.000
 P10  C44   C39  C38   121.21  3.000
 P10  C40   C39  C38   121.22  3.000
 P10  H40   C40  C41   120.38  3.000
 P10  H40   C40  C39   120.54  3.000
 P10  C41   C40  C39   119.08  3.000
 P10  H41   C41  C42   120.29  3.000
 P10  H41   C41  C40   121.26  3.000
 P10  C42   C41  C40   118.44  3.000
 P10  H42   C42  N43   116.64  3.000
 P10  H42   C42  C41   120.16  3.000
 P10  N43   C42  C41   123.20  3.000
 P10  C44   N43  C42   117.80  3.000
 P10  H44   C44  N43   116.38  3.000
 P10  H44   C44  C39   119.72  3.000
 P10  N43   C44  C39   123.90  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
 P10  CONST_01  C20  C19  C18  C17     0.00   0.0  0
 P10  CONST_02  C20  C21  C22  C17     0.00   0.0  0
 P10  CONST_03  C21  C22  C17  C18     0.00   0.0  0
 P10  CONST_04  C21  C20  C19  C18     0.00   0.0  0
 P10  CONST_05  C22  C17  C18  C19     0.00   0.0  0
 P10  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 P10  CONST_07  C31  C30  C29  C28     0.00   0.0  0
 P10  CONST_08  C31  C32  C33  C28     0.00   0.0  0
 P10  CONST_09  C32  C33  C28  C29     0.00   0.0  0
 P10  CONST_10  C32  C31  C30  C29     0.00   0.0  0
 P10  CONST_11  C33  C28  C29  C30     0.00   0.0  0
 P10  CONST_12  C33  C32  C31  C30     0.00   0.0  0
 P10  CONST_13  C42  C41  C40  C39     0.00   0.0  0
 P10  CONST_14  C42  N43  C44  C39     0.00   0.0  0
 P10  CONST_15  N43  C44  C39  C40     0.00   0.0  0
 P10  CONST_16  N43  C42  C41  C40     0.00   0.0  0
 P10  CONST_17  C44  C39  C40  C41     0.00   0.0  0
 P10  CONST_18  C44  N43  C42  C41     0.00   0.0  0
 P10  CONST_19  C19  C18  C17  C16   180.00   0.0  0
 P10  CONST_20  C21  C22  C17  C16   180.00   0.0  0
 P10  CONST_21  C30  C29  C28  C27   180.00   0.0  0
 P10  CONST_22  C32  C33  C28  C27   180.00   0.0  0
 P10  CONST_23  C41  C40  C39  C38   180.00   0.0  0
 P10  CONST_24  N43  C44  C39  C38   180.00   0.0  0
 P10  CONST_25  H19  C19  C18  C17   180.00   0.0  0
 P10  CONST_26  H21  C21  C22  C17   180.00   0.0  0
 P10  CONST_27  H22  C22  C17  C18   180.00   0.0  0
 P10  CONST_28  H20  C20  C19  C18   180.00   0.0  0
 P10  CONST_29  H18  C18  C19  C20   180.00   0.0  0
 P10  CONST_30  H30  C30  C29  C28   180.00   0.0  0
 P10  CONST_31  H32  C32  C33  C28   180.00   0.0  0
 P10  CONST_32  H33  C33  C28  C29   180.00   0.0  0
 P10  CONST_33  H31  C31  C30  C29   180.00   0.0  0
 P10  CONST_34  H29  C29  C30  C31   180.00   0.0  0
 P10  CONST_35  H41  C41  C40  C39   180.00   0.0  0
 P10  CONST_36  H44  C44  C39  C40   180.00   0.0  0
 P10  CONST_37  H42  C42  C41  C40   180.00   0.0  0
 P10  CONST_38  H40  C40  C41  C42   180.00   0.0  0
 P10  CONST_39  O25  C24  N23  C14     0.00   0.0  0
 P10  CONST_40  C26  C24  N23  C14   180.00   0.0  0
 P10  CONST_41  H23  N23  C24  O25   180.00   0.0  0
 P10  Var_01    C18  C17  C16  C15    86.40  30.0  2
 P10  Var_02    C29  C28  C27  C26    92.61  30.0  2
 P10  Var_03    C40  C39  C38  O37    64.53  30.0  2
 P10  Var_04    C17  C16  C15  C14  -177.09  30.0  3
 P10  Var_05    C39  C38  O37  C35  -164.98  30.0  3
 P10  Var_06    O13  C12  C2   O1    -10.63  30.0  1
 P10  Var_07    O36  C35  N34  C26    15.19  30.0  2

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
 P10  chir_01  C14  C12  C15  N23  positiv
 P10  chir_02  C26  N34  C24  C27  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
 P10  plan-1  C16  0.020
 P10  plan-1  C17  0.020
 P10  plan-1  C18  0.020
 P10  plan-1  C19  0.020
 P10  plan-1  C20  0.020
 P10  plan-1  C21  0.020
 P10  plan-1  C22  0.020
 P10  plan-1  H18  0.020
 P10  plan-1  H19  0.020
 P10  plan-1  H20  0.020
 P10  plan-1  H21  0.020
 P10  plan-1  H22  0.020
 P10  plan-2  C27  0.020
 P10  plan-2  C28  0.020
 P10  plan-2  C29  0.020
 P10  plan-2  C30  0.020
 P10  plan-2  C31  0.020
 P10  plan-2  C32  0.020
 P10  plan-2  C33  0.020
 P10  plan-2  H29  0.020
 P10  plan-2  H30  0.020
 P10  plan-2  H31  0.020
 P10  plan-2  H32  0.020
 P10  plan-2  H33  0.020
 P10  plan-3  C38  0.020
 P10  plan-3  C39  0.020
 P10  plan-3  C40  0.020
 P10  plan-3  C41  0.020
 P10  plan-3  C42  0.020
 P10  plan-3  N43  0.020
 P10  plan-3  C44  0.020
 P10  plan-3  H40  0.020
 P10  plan-3  H41  0.020
 P10  plan-3  H42  0.020
 P10  plan-3  H44  0.020
 P10  plan-4  C14  0.020
 P10  plan-4  N23  0.020
 P10  plan-4  C24  0.020
 P10  plan-4  O25  0.020
 P10  plan-4  C26  0.020
 P10  plan-4  H23  0.020
 P10  plan-5  C12  0.020
 P10  plan-5  C2   0.020
 P10  plan-5  O13  0.020
 P10  plan-5  C14  0.020
 P10  plan-6  N34  0.020
 P10  plan-6  C35  0.020
 P10  plan-6  O36  0.020
 P10  plan-6  O37  0.020

