# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:19:40 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (2R)-N-[(4-{2-[(acetylamino)methyl]phenyl}-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-amino-2-hydroxyacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[C@H](N)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
 E2G  E2G  (2R)-N-[(4-{2-[(acetylamino)methyl]phenyl}-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-amino-2-hydroxyacetamide  peptide  44  24  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E2G
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
 E2G  C17  C  CH2   0  -0.373  -1.0049  -1.3910   1.3473
 E2G  C1   C  C     0   0.530  -2.0747  -0.6963  -0.7419
 E2G  C29  C  CH3   0  -0.792   1.6493  -3.5701   0.0049
 E2G  C28  C  C     0   0.524   2.2822  -2.2366  -0.3025
 E2G  O6   O  O     0  -0.501   3.3956  -1.9450   0.1127
 E2G  N    N  NH2   0  -0.816  -3.9917   0.7704  -0.3410
 E2G  C18  C  CR5   0   0.407   0.2413  -0.7045   1.8148
 E2G  O2   O  O     0  -0.494  -1.4662  -1.4850  -1.4515
 E2G  C19  C  CR5   0   0.392   1.9938   0.5507   2.0073
 E2G  C20  C  CH3   0  -0.752   2.9822   1.6261   1.7641
 E2G  C21  C  CR6   0   0.224   0.4798   1.1982   0.1665
 E2G  C22  C  CR16  0  -0.232  -0.3720   2.2577   0.4489
 E2G  C23  C  CR16  0  -0.281  -0.7417   3.1400  -0.5525
 E2G  C24  C  CR16  0  -0.231  -0.2556   2.9539  -1.8391
 E2G  C25  C  CR16  0  -0.322   0.5932   1.8921  -2.1114
 E2G  C26  C  CR6   0   0.118   0.9857   0.9991  -1.1169
 E2G  C27  C  CH2   0  -0.359   1.9695  -0.0929  -1.4538
 E2G  N9   N  NH1   0  -0.639   1.5371  -1.4079  -1.0563
 E2G  N8   N  NR5   0  -0.571   0.8785   0.3566   1.2435
 E2G  N7   N  N     0  -0.337   2.0245  -0.3297   2.9625
 E2G  N6   N  N     0  -0.337   0.9243  -1.1146   2.8419
 E2G  N5   N  NH1   0  -0.618  -1.9058  -0.5808   0.5812
 E2G  CA   C  CH1   0   0.063  -3.0675   0.3101  -1.3351
 E2G  H1   H  HCH2  0   0.278  -0.7345  -2.2661   0.7565
 E2G  H2   H  HCH2  0   0.298  -1.5154  -1.7694   2.2334
 E2G  H3   H  HCH3  0   0.265   1.5357  -3.6734   1.0847
 E2G  H4   H  HCH3  0   0.243   0.6770  -3.7157  -0.4631
 E2G  H5   H  HCH3  0   0.277   2.3108  -4.3700  -0.3278
 E2G  H6   H  HNH2  0   0.374  -4.4544   1.6210  -0.6310
 E2G  H7   H  HNH2  0   0.360  -4.7054   0.0772  -0.1496
 E2G  H9   H  HCH3  0   0.263   3.4687   1.5122   0.7951
 E2G  H10  H  HCH3  0   0.264   2.5154   2.6113   1.7844
 E2G  H11  H  HCH3  0   0.275   3.7487   1.5925   2.5343
 E2G  H12  H  HCR6  0   0.278  -0.7380   2.3893   1.4592
 E2G  H13  H  HCR6  0   0.269  -1.4053   3.9642  -0.3283
 E2G  H14  H  HCR6  0   0.267  -0.5389   3.6328  -2.6325
 E2G  H15  H  HCR6  0   0.265   0.9669   1.7534  -3.1185
 E2G  H16  H  HCH2  0   0.274   2.1552  -0.0695  -2.5306
 E2G  H17  H  HCH2  0   0.271   2.9292   0.1060  -0.9754
 E2G  H18  H  HNH1  0   0.413   0.6155  -1.6987  -1.3537
 E2G  H19  H  HNH1  0   0.416  -2.4972   0.0894   1.0532
 E2G  H20  H  HCH1  0   0.252  -2.4635   1.1803  -1.6259
 E2G  OXT  O  OH1   0  -0.659  -3.6252  -0.3085  -2.4637
 E2G  H8   H  HOH1  0   0.456  -4.1004   0.3634  -2.9630

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
 E2G  C23  C22  aromatic  1.385  0.020  1.385
 E2G  C23  C24  aromatic  1.388  0.020  1.388
 E2G  C22  C21  aromatic  1.388  0.020  1.388
 E2G  C24  C25  aromatic  1.386  0.020  1.386
 E2G  O2   C1   double    1.223  0.020  1.223
 E2G  C21  N8   single    1.424  0.020  1.424
 E2G  C21  C26  aromatic  1.394  0.020  1.394
 E2G  C25  C26  aromatic  1.393  0.020  1.393
 E2G  C1   CA   single    1.533  0.020  1.533
 E2G  C1   N5   single    1.339  0.020  1.339
 E2G  C17  N5   single    1.434  0.020  1.434
 E2G  C17  C18  single    1.498  0.020  1.498
 E2G  CA   N    single    1.458  0.019  1.458
 E2G  N8   C18  aromatic  1.363  0.020  1.363
 E2G  N8   C19  aromatic  1.366  0.020  1.366
 E2G  C26  C27  single    1.508  0.020  1.508
 E2G  C18  N6   aromatic  1.300  0.020  1.300
 E2G  C20  C19  single    1.481  0.020  1.481
 E2G  C19  N7   aromatic  1.299  0.020  1.299
 E2G  N6   N7   aromatic  1.357  0.020  1.357
 E2G  C27  N9   single    1.440  0.020  1.440
 E2G  N9   C28  single    1.345  0.020  1.345
 E2G  C28  C29  single    1.508  0.020  1.508
 E2G  C28  O6   double    1.224  0.020  1.224
 E2G  C17  H1   single    0.970  0.020  1.090
 E2G  C17  H2   single    0.970  0.020  1.090
 E2G  C29  H3   single    0.970  0.020  1.090
 E2G  C29  H4   single    0.970  0.020  1.090
 E2G  C29  H5   single    0.970  0.020  1.090
 E2G  N    H6   single    0.890  0.020  1.040
 E2G  N    H7   single    0.890  0.020  1.040
 E2G  C20  H9   single    0.970  0.020  1.090
 E2G  C20  H10  single    0.970  0.020  1.090
 E2G  C20  H11  single    0.970  0.020  1.090
 E2G  C22  H12  single    0.930  0.020  1.080
 E2G  C23  H13  single    0.930  0.020  1.080
 E2G  C24  H14  single    0.930  0.020  1.080
 E2G  C25  H15  single    0.930  0.020  1.080
 E2G  C27  H16  single    0.970  0.020  1.090
 E2G  C27  H17  single    0.970  0.020  1.090
 E2G  N9   H18  single    0.860  0.020  1.020
 E2G  N5   H19  single    0.860  0.020  1.020
 E2G  CA   H20  single    0.970  0.020  1.090
 E2G  CA   OXT  single    1.403  0.020  1.403
 E2G  OXT  H8   single    0.850  0.020  0.980

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
 E2G  H2   C17  H1   106.15  3.000
 E2G  H2   C17  N5   109.65  3.000
 E2G  H1   C17  N5   108.67  3.000
 E2G  H2   C17  C18  107.15  3.000
 E2G  H1   C17  C18  109.32  3.000
 E2G  N5   C17  C18  115.51  3.000
 E2G  CA   C1   N5   114.04  3.000
 E2G  N5   C1   O2   124.49  3.000
 E2G  CA   C1   O2   121.40  3.000
 E2G  H5   C29  H4   108.21  3.000
 E2G  H5   C29  H3   107.21  3.000
 E2G  H4   C29  H3   108.66  3.000
 E2G  H5   C29  C28  109.39  3.000
 E2G  H4   C29  C28  113.92  3.000
 E2G  H3   C29  C28  109.23  3.000
 E2G  N9   C28  O6   123.18  3.000
 E2G  O6   C28  C29  121.57  3.000
 E2G  N9   C28  C29  115.25  3.000
 E2G  H7   N    H6   107.91  3.000
 E2G  H7   N    CA   111.44  3.000
 E2G  H6   N    CA   111.49  3.000
 E2G  N6   C18  N8   109.34  3.000
 E2G  N6   C18  C17  122.64  3.000
 E2G  N8   C18  C17  127.95  3.000
 E2G  N7   C19  N8   109.52  3.000
 E2G  N7   C19  C20  126.66  3.000
 E2G  N8   C19  C20  123.82  3.000
 E2G  H11  C20  H10  108.45  3.000
 E2G  H11  C20  H9   108.17  3.000
 E2G  H10  C20  H9   107.57  3.000
 E2G  H11  C20  C19  109.38  3.000
 E2G  H10  C20  C19  111.56  3.000
 E2G  H9   C20  C19  111.59  3.000
 E2G  N8   C21  C26  120.69  3.000
 E2G  C26  C21  C22  121.26  3.000
 E2G  N8   C21  C22  117.97  3.000
 E2G  H12  C22  C23  120.47  3.000
 E2G  H12  C22  C21  119.34  3.000
 E2G  C23  C22  C21  120.19  3.000
 E2G  H13  C23  C24  120.61  3.000
 E2G  H13  C23  C22  119.96  3.000
 E2G  C24  C23  C22  119.43  3.000
 E2G  H14  C24  C25  119.80  3.000
 E2G  H14  C24  C23  120.25  3.000
 E2G  C25  C24  C23  119.95  3.000
 E2G  H15  C25  C26  118.98  3.000
 E2G  H15  C25  C24  119.47  3.000
 E2G  C26  C25  C24  121.55  3.000
 E2G  C27  C26  C25  119.24  3.000
 E2G  C27  C26  C21  123.09  3.000
 E2G  C25  C26  C21  117.62  3.000
 E2G  H17  C27  H16  106.19  3.000
 E2G  H17  C27  N9   108.04  3.000
 E2G  H16  C27  N9   110.03  3.000
 E2G  H17  C27  C26  110.12  3.000
 E2G  H16  C27  C26  108.39  3.000
 E2G  N9   C27  C26  113.81  3.000
 E2G  H18  N9   C27  117.07  3.000
 E2G  H18  N9   C28  119.50  3.000
 E2G  C27  N9   C28  123.42  3.000
 E2G  C21  N8   C19  124.59  3.000
 E2G  C19  N8   C18  104.95  3.000
 E2G  C21  N8   C18  130.26  3.000
 E2G  N6   N7   C19  107.90  3.000
 E2G  N7   N6   C18  108.29  3.000
 E2G  H19  N5   C1   116.43  3.000
 E2G  H19  N5   C17  119.52  3.000
 E2G  C1   N5   C17  123.96  3.000
 E2G  OXT  CA   H20  110.80  3.000
 E2G  OXT  CA   N    116.31  3.000
 E2G  H20  CA   N    106.49  3.000
 E2G  OXT  CA   C1   106.22  3.000
 E2G  H20  CA   C1   105.45  3.000
 E2G  N    CA   C1   111.10  3.000
 E2G  H8   OXT  CA   107.80  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
 E2G  CONST_03  N7   C19  N8   C18     0.00   0.0  0
 E2G  CONST_04  C19  N7   N6   C18     0.00   0.0  0
 E2G  CONST_07  N6   C18  N8   C19     0.00   0.0  0
 E2G  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 E2G  CONST_09  N6   C18  N8   C21   180.00   0.0  0
 E2G  CONST_10  N7   C19  N8   C21   180.00   0.0  0
 E2G  CONST_11  C24  C25  C26  C21     0.00   0.0  0
 E2G  CONST_12  C25  C24  C23  C22     0.00   0.0  0
 E2G  CONST_13  C25  C26  C21  C22     0.00   0.0  0
 E2G  CONST_14  N8   C21  C22  C23   180.00   0.0  0
 E2G  CONST_15  C26  C21  C22  C23     0.00   0.0  0
 E2G  CONST_16  C26  C25  C24  C23     0.00   0.0  0
 E2G  CONST_17  N8   C21  C26  C25   180.00   0.0  0
 E2G  CONST_18  N7   N6   C18  N8      0.00   0.0  0
 E2G  CONST_19  N6   N7   C19  N8      0.00   0.0  0
 E2G  CONST_20  C21  N8   C18  C17     0.00   0.0  0
 E2G  CONST_21  C19  N8   C18  C17   180.00   0.0  0
 E2G  CONST_22  N7   N6   C18  C17   180.00   0.0  0
 E2G  CONST_23  C20  C19  N8   C18   180.00   0.0  0
 E2G  CONST_24  C21  N8   C19  C20     0.00   0.0  0
 E2G  CONST_25  N6   N7   C19  C20   180.00   0.0  0
 E2G  CONST_26  C27  C26  C21  C22   180.00   0.0  0
 E2G  CONST_27  C27  C26  C25  C24   180.00   0.0  0
 E2G  CONST_28  N8   C21  C26  C27     0.00   0.0  0
 E2G  CONST_29  H13  C23  C22  C21   180.00   0.0  0
 E2G  CONST_30  H15  C25  C26  C21   180.00   0.0  0
 E2G  CONST_31  H14  C24  C23  C22   180.00   0.0  0
 E2G  CONST_32  H12  C22  C23  C24   180.00   0.0  0
 E2G  CONST_33  O2   C1   N5   C17     0.00   0.0  0
 E2G  CONST_34  CA   C1   N5   C17   180.00   0.0  0
 E2G  CONST_35  C27  N9   C28  C29   180.00   0.0  0
 E2G  CONST_36  C27  N9   C28  O6      0.00   0.0  0
 E2G  CONST_37  H18  N9   C28  C29     0.00   0.0  0
 E2G  CONST_38  H19  N5   C1   O2    180.00   0.0  0
 E2G  Var_01    N9   C27  C26  C21    53.76  30.0  2
 E2G  Var_02    N5   C17  C18  N8    -26.85  30.0  1
 E2G  Var_03    H9   C20  C19  N8    -62.87  30.0  2
 E2G  Var_04    C18  C17  N5   C1    106.49  30.0  1
 E2G  Var_05    C26  C27  N9   C28  -127.03  30.0  2
 E2G  Var_06    H3   C29  C28  O6     60.91  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
 E2G  chir_01  CA  C1  N  OXT  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
 E2G  plan-1  C17  0.020
 E2G  plan-1  C18  0.020
 E2G  plan-1  C19  0.020
 E2G  plan-1  C20  0.020
 E2G  plan-1  C21  0.020
 E2G  plan-1  N8   0.020
 E2G  plan-1  N7   0.020
 E2G  plan-1  N6   0.020
 E2G  plan-2  C21  0.020
 E2G  plan-2  C22  0.020
 E2G  plan-2  C23  0.020
 E2G  plan-2  C24  0.020
 E2G  plan-2  C25  0.020
 E2G  plan-2  C26  0.020
 E2G  plan-2  C27  0.020
 E2G  plan-2  N8   0.020
 E2G  plan-2  H12  0.020
 E2G  plan-2  H13  0.020
 E2G  plan-2  H14  0.020
 E2G  plan-2  H15  0.020
 E2G  plan-3  C17  0.020
 E2G  plan-3  C1   0.020
 E2G  plan-3  O2   0.020
 E2G  plan-3  N5   0.020
 E2G  plan-3  CA   0.020
 E2G  plan-3  H19  0.020
 E2G  plan-4  C29  0.020
 E2G  plan-4  C28  0.020
 E2G  plan-4  O6   0.020
 E2G  plan-4  C27  0.020
 E2G  plan-4  N9   0.020
 E2G  plan-4  H18  0.020

