# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 29 14:40:52 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: N~2~-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
#
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
 023  023  N~2~-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide  ligand  61  28  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_023
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
 023  C25   C  CH3   0  -0.517  -4.5601   3.8542  -0.4000
 023  N18   N  NH1   0  -0.619  -4.3126   2.4760  -0.7549
 023  C14   C  C     0   0.563  -3.6961   1.6228   0.0675
 023  O19   O  O     0  -0.494  -3.2493   1.9570   1.1577
 023  C10   C  CH1   0  -0.174  -3.5704   0.1882  -0.4397
 023  C15   C  CT    0  -0.089  -4.6629  -0.7578   0.1338
 023  C22   C  CH3   0  -0.657  -6.0466  -0.2136  -0.2254
 023  C21   C  CH3   0  -0.651  -4.4969  -2.1304  -0.5231
 023  C20   C  CH3   0  -0.651  -4.5514  -0.9162   1.6501
 023  N5    N  NH1   0  -0.635  -2.2308  -0.2631  -0.1415
 023  C2    C  C     0   0.565  -1.3768  -0.7467  -1.0595
 023  O6    O  O     0  -0.491  -1.6757  -0.9326  -2.2308
 023  C1    C  CH1   0  -0.376   0.0312  -1.0252  -0.5558
 023  C3    C  CH1   0  -0.068   0.3963  -2.4704  -0.9482
 023  C8    C  CH3   0  -0.703  -0.4940  -3.4835  -0.2374
 023  N7    N  NT    0  -0.141   1.7956  -2.7865  -0.7232
 023  O12   O  OH1   0  -0.547   2.6094  -2.5280  -1.7996
 023  C11   C  C1    0   0.226   2.3817  -3.1287   0.4200
 023  O16   O  O     0  -0.513   3.5978  -3.2486   0.5308
 023  C4    C  CH2   0  -0.421   0.9564   0.0688  -1.1262
 023  C9    C  CH2   0  -0.423   2.1806   0.3662  -0.2671
 023  C13   C  CH2   0  -0.507   3.0518   1.4662  -0.8757
 023  C17   C  CR6   0   0.140   4.2664   1.7428  -0.0352
 023  C23   C  CR16  0  -0.309   5.4003   0.9392  -0.1468
 023  C26   C  CR16  0  -0.239   6.5120   1.1561   0.6553
 023  C28   C  CR16  0  -0.275   6.5077   2.1853   1.5889
 023  C27   C  CR16  0  -0.239   5.3844   2.9924   1.7108
 023  C24   C  CR16  0  -0.317   4.2745   2.7706   0.9051
 023  H251  H  HCH3  0   0.242  -3.6357   4.3672  -0.1360
 023  H252  H  HCH3  0   0.253  -4.9985   4.3565  -1.2570
 023  H253  H  HCH3  0   0.240  -5.2508   3.9383   0.4401
 023  H18   H  HNH1  0   0.407  -4.6504   2.1469  -1.6436
 023  H10   H  HCH1  0   0.276  -3.6781   0.1811  -1.5266
 023  H5    H  HNH1  0   0.400  -1.8841  -0.0839   0.7884
 023  H221  H  HCH3  0   0.228  -6.1525  -0.0653  -1.3029
 023  H222  H  HCH3  0   0.237  -6.8155  -0.9240   0.0822
 023  H223  H  HCH3  0   0.234  -6.2674   0.7343   0.2674
 023  H211  H  HCH3  0   0.233  -3.5476  -2.5961  -0.2574
 023  H212  H  HCH3  0   0.234  -5.2895  -2.8023  -0.1888
 023  H213  H  HCH3  0   0.228  -4.5495  -2.0659  -1.6111
 023  H201  H  HCH3  0   0.235  -4.7333   0.0170   2.1819
 023  H202  H  HCH3  0   0.230  -5.2906  -1.6408   1.9964
 023  H203  H  HCH3  0   0.224  -3.5703  -1.2915   1.9468
 023  H1    H  HCH1  0   0.259   0.0499  -0.9591   0.5389
 023  H3    H  HCH1  0   0.277   0.2509  -2.5846  -2.0239
 023  H41C  H  HCH2  0   0.241   1.2560  -0.1919  -2.1438
 023  H42C  H  HCH2  0   0.244   0.3870   0.9998  -1.2098
 023  H81C  H  HCH3  0   0.263  -1.5301  -3.3480  -0.5431
 023  H82C  H  HCH3  0   0.265  -0.2082  -4.5025  -0.4936
 023  H83C  H  HCH3  0   0.240  -0.4639  -3.3738   0.8471
 023  H12   H  HOH1  0   0.468   3.5109  -2.6158  -1.4441
 023  H11   H  H     0   0.224   1.6745  -3.2860   1.2411
 023  H91C  H  HCH2  0   0.231   1.8564   0.6710   0.7326
 023  H92C  H  HCH2  0   0.226   2.7972  -0.5215  -0.1298
 023  H131  H  HCH2  0   0.240   3.3611   1.1607  -1.8794
 023  H132  H  HCH2  0   0.240   2.4605   2.3781  -0.9931
 023  H23   H  HCR6  0   0.242   5.4144   0.1349  -0.8739
 023  H24   H  HCR6  0   0.245   3.4036   3.4080   1.0065
 023  H26   H  HCR6  0   0.252   7.3844   0.5238   0.5490
 023  H28   H  HCR6  0   0.252   7.3745   2.3587   2.2138
 023  H27   H  HCR6  0   0.253   5.3718   3.7989   2.4328

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
 023  C25  N18   single    1.445  0.020  1.445
 023  N18  C14   single    1.336  0.020  1.336
 023  C14  O19   double    1.225  0.020  1.225
 023  C14  C10   single    1.527  0.020  1.527
 023  C10  C15   single    1.555  0.020  1.555
 023  C10  N5    single    1.445  0.020  1.445
 023  C15  C22   single    1.530  0.020  1.530
 023  C15  C21   single    1.531  0.020  1.531
 023  C15  C20   single    1.529  0.020  1.529
 023  N5   C2    single    1.344  0.020  1.344
 023  C2   O6    double    1.223  0.020  1.223
 023  C2   C1    single    1.521  0.020  1.521
 023  C1   C3    single    1.541  0.020  1.541
 023  C1   C4    single    1.542  0.020  1.542
 023  C3   C8    single    1.525  0.020  1.525
 023  C3   N7    single    1.452  0.020  1.452
 023  N7   O12   single    1.374  0.020  1.374
 023  N7   C11   single    1.330  0.020  1.330
 023  C11  O16   double    1.227  0.020  1.227
 023  C4   C9    single    1.525  0.020  1.525
 023  C9   C13   single    1.529  0.020  1.529
 023  C13  C17   single    1.503  0.020  1.503
 023  C17  C23   aromatic  1.394  0.020  1.394
 023  C17  C24   aromatic  1.393  0.020  1.393
 023  C23  C26   aromatic  1.388  0.020  1.388
 023  C26  C28   aromatic  1.390  0.020  1.390
 023  C28  C27   aromatic  1.389  0.020  1.389
 023  C27  C24   aromatic  1.389  0.020  1.389
 023  C25  H251  single    0.970  0.020  1.090
 023  C25  H252  single    0.970  0.020  1.090
 023  C25  H253  single    0.970  0.020  1.090
 023  N18  H18   single    0.860  0.020  1.020
 023  C10  H10   single    0.970  0.020  1.090
 023  N5   H5    single    0.860  0.020  1.020
 023  C22  H221  single    0.970  0.020  1.090
 023  C22  H222  single    0.970  0.020  1.090
 023  C22  H223  single    0.970  0.020  1.090
 023  C21  H211  single    0.970  0.020  1.090
 023  C21  H212  single    0.970  0.020  1.090
 023  C21  H213  single    0.970  0.020  1.090
 023  C20  H201  single    0.970  0.020  1.090
 023  C20  H202  single    0.970  0.020  1.090
 023  C20  H203  single    0.970  0.020  1.090
 023  C1   H1    single    0.970  0.020  1.090
 023  C3   H3    single    0.970  0.020  1.090
 023  C4   H41C  single    0.970  0.020  1.090
 023  C4   H42C  single    0.970  0.020  1.090
 023  C8   H81C  single    0.970  0.020  1.090
 023  C8   H82C  single    0.970  0.020  1.090
 023  C8   H83C  single    0.970  0.020  1.090
 023  O12  H12   single    0.850  0.020  0.980
 023  C11  H11   single    0.930  0.020  1.080
 023  C9   H91C  single    0.970  0.020  1.090
 023  C9   H92C  single    0.970  0.020  1.090
 023  C13  H131  single    0.970  0.020  1.090
 023  C13  H132  single    0.970  0.020  1.090
 023  C23  H23   single    0.930  0.020  1.080
 023  C24  H24   single    0.930  0.020  1.080
 023  C26  H26   single    0.930  0.020  1.080
 023  C28  H28   single    0.930  0.020  1.080
 023  C27  H27   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
 023  H253  C25  H252  108.45  3.000
 023  H253  C25  H251  108.32  3.000
 023  H252  C25  H251  108.42  3.000
 023  H253  C25  N18   111.80  3.000
 023  H252  C25  N18   108.46  3.000
 023  H251  C25  N18   111.31  3.000
 023  H18   N18  C14   119.33  3.000
 023  H18   N18  C25   118.14  3.000
 023  C14   N18  C25   122.49  3.000
 023  C10   C14  O19   121.47  3.000
 023  C10   C14  N18   115.70  3.000
 023  O19   C14  N18   122.83  3.000
 023  H10   C10  N5    107.14  3.000
 023  H10   C10  C15   107.08  3.000
 023  N5    C10  C15   112.67  3.000
 023  H10   C10  C14   109.18  3.000
 023  N5    C10  C14   107.53  3.000
 023  C15   C10  C14   113.04  3.000
 023  C20   C15  C21   108.95  3.000
 023  C20   C15  C22   109.62  3.000
 023  C21   C15  C22   108.45  3.000
 023  C20   C15  C10   112.19  3.000
 023  C21   C15  C10   108.13  3.000
 023  C22   C15  C10   109.42  3.000
 023  H223  C22  H222  107.20  3.000
 023  H223  C22  H221  107.93  3.000
 023  H222  C22  H221  107.34  3.000
 023  H223  C22  C15   112.72  3.000
 023  H222  C22  C15   109.85  3.000
 023  H221  C22  C15   111.56  3.000
 023  H213  C21  H212  107.86  3.000
 023  H213  C21  H211  108.07  3.000
 023  H212  C21  H211  107.13  3.000
 023  H213  C21  C15   111.70  3.000
 023  H212  C21  C15   109.99  3.000
 023  H211  C21  C15   111.90  3.000
 023  H203  C20  H202  107.11  3.000
 023  H203  C20  H201  108.18  3.000
 023  H202  C20  H201  107.50  3.000
 023  H203  C20  C15   111.77  3.000
 023  H202  C20  C15   109.52  3.000
 023  H201  C20  C15   112.53  3.000
 023  H5    N5   C2    118.38  3.000
 023  H5    N5   C10   116.97  3.000
 023  C2    N5   C10   124.10  3.000
 023  C1    C2   O6    121.03  3.000
 023  C1    C2   N5    115.33  3.000
 023  O6    C2   N5    123.62  3.000
 023  H1    C1   C4    108.43  3.000
 023  H1    C1   C3    107.85  3.000
 023  C4    C1   C3    115.39  3.000
 023  H1    C1   C2    109.59  3.000
 023  C4    C1   C2    107.64  3.000
 023  C3    C1   C2    107.85  3.000
 023  H3    C3   N7    104.97  3.000
 023  H3    C3   C8    108.19  3.000
 023  N7    C3   C8    110.23  3.000
 023  H3    C3   C1    108.51  3.000
 023  N7    C3   C1    113.14  3.000
 023  C8    C3   C1    111.47  3.000
 023  H83C  C8   H82C  108.72  3.000
 023  H83C  C8   H81C  107.04  3.000
 023  H82C  C8   H81C  107.47  3.000
 023  H83C  C8   C3    112.38  3.000
 023  H82C  C8   C3    111.03  3.000
 023  H81C  C8   C3    110.01  3.000
 023  C11   N7   O12   117.45  3.000
 023  C11   N7   C3    127.88  3.000
 023  O12   N7   C3    114.10  3.000
 023  H12   O12  N7    104.22  3.000
 023  H11   C11  O16   123.94  3.000
 023  H11   C11  N7    113.39  3.000
 023  O16   C11  N7    122.66  3.000
 023  H42C  C4   H41C  105.93  3.000
 023  H42C  C4   C9    107.14  3.000
 023  H41C  C4   C9    110.57  3.000
 023  H42C  C4   C1    108.63  3.000
 023  H41C  C4   C1    109.86  3.000
 023  C9    C4   C1    114.31  3.000
 023  H92C  C9   H91C  106.23  3.000
 023  H92C  C9   C13   108.29  3.000
 023  H91C  C9   C13   109.39  3.000
 023  H92C  C9   C4    111.49  3.000
 023  H91C  C9   C4    109.34  3.000
 023  C13   C9   C4    111.93  3.000
 023  H132  C13  H131  106.70  3.000
 023  H132  C13  C17   110.11  3.000
 023  H131  C13  C17   109.64  3.000
 023  H132  C13  C9    109.54  3.000
 023  H131  C13  C9    108.99  3.000
 023  C17   C13  C9    111.73  3.000
 023  C24   C17  C23   118.33  3.000
 023  C24   C17  C13   121.20  3.000
 023  C23   C17  C13   120.43  3.000
 023  H23   C23  C26   119.54  3.000
 023  H23   C23  C17   119.46  3.000
 023  C26   C23  C17   121.00  3.000
 023  H26   C26  C28   120.07  3.000
 023  H26   C26  C23   119.82  3.000
 023  C28   C26  C23   120.10  3.000
 023  H28   C28  C27   120.26  3.000
 023  H28   C28  C26   120.27  3.000
 023  C27   C28  C26   119.47  3.000
 023  H27   C27  C24   119.76  3.000
 023  H27   C27  C28   120.07  3.000
 023  C24   C27  C28   120.17  3.000
 023  H24   C24  C27   119.58  3.000
 023  H24   C24  C17   119.49  3.000
 023  C27   C24  C17   120.93  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
 023  CONST_01  C28   C26  C23  C17     0.00   0.0  0
 023  CONST_02  C28   C27  C24  C17     0.00   0.0  0
 023  CONST_03  C27   C24  C17  C23     0.00   0.0  0
 023  CONST_04  C27   C28  C26  C23     0.00   0.0  0
 023  CONST_05  C24   C17  C23  C26     0.00   0.0  0
 023  CONST_06  C24   C27  C28  C26     0.00   0.0  0
 023  CONST_07  C26   C23  C17  C13   180.00   0.0  0
 023  CONST_08  C27   C24  C17  C13   180.00   0.0  0
 023  CONST_09  H26   C26  C23  C17   180.00   0.0  0
 023  CONST_10  H27   C27  C24  C17   180.00   0.0  0
 023  CONST_11  H24   C24  C17  C23   180.00   0.0  0
 023  CONST_12  H28   C28  C26  C23   180.00   0.0  0
 023  CONST_13  H23   C23  C26  C28   180.00   0.0  0
 023  CONST_14  O19   C14  N18  C25     0.00   0.0  0
 023  CONST_15  C10   C14  N18  C25   180.00   0.0  0
 023  CONST_16  O6    C2   N5   C10     0.00   0.0  0
 023  CONST_17  C1    C2   N5   C10   180.00   0.0  0
 023  CONST_18  O16   C11  N7   C3    180.00   0.0  0
 023  CONST_19  O16   C11  N7   O12     0.00   0.0  0
 023  CONST_20  H18   N18  C14  O19   180.00   0.0  0
 023  CONST_21  H5    N5   C2   O6    180.00   0.0  0
 023  Var_01    C23   C17  C13  C9     82.33  30.0  2
 023  Var_02    C17   C13  C9   C4   -179.23  30.0  3
 023  Var_03    C13   C9   C4   C1   -179.47  30.0  3
 023  Var_04    H251  C25  N18  C14    56.38  30.0  3
 023  Var_05    H221  C22  C15  C10    55.22  30.0  3
 023  Var_06    H211  C21  C15  C10    64.61  30.0  3
 023  Var_07    H201  C20  C15  C10    64.47  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
 023  chir_01  C10  C14  C15  N5  positiv
 023  chir_02  C1   C2   C3   C4  negativ
 023  chir_03  C3   N7   C1   C8  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
 023  plan-1  C13  0.020
 023  plan-1  C17  0.020
 023  plan-1  C23  0.020
 023  plan-1  C26  0.020
 023  plan-1  C28  0.020
 023  plan-1  C27  0.020
 023  plan-1  C24  0.020
 023  plan-1  H23  0.020
 023  plan-1  H24  0.020
 023  plan-1  H26  0.020
 023  plan-1  H28  0.020
 023  plan-1  H27  0.020
 023  plan-2  C25  0.020
 023  plan-2  N18  0.020
 023  plan-2  C14  0.020
 023  plan-2  O19  0.020
 023  plan-2  C10  0.020
 023  plan-2  H18  0.020
 023  plan-3  C10  0.020
 023  plan-3  N5   0.020
 023  plan-3  C2   0.020
 023  plan-3  O6   0.020
 023  plan-3  C1   0.020
 023  plan-3  H5   0.020
 023  plan-4  C3   0.020
 023  plan-4  N7   0.020
 023  plan-4  O12  0.020
 023  plan-4  C11  0.020
 023  plan-4  O16  0.020
 023  plan-4  H11  0.020

