# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:46:45 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
#
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
 26U  26U  N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide  ligand  53  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_26U
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
 26U  C15   C  CH2   0  -0.603  -3.5472  -0.1007  -0.1861
 26U  C33   C  CH2   0  -0.389  -3.4302  -1.4493  -0.8802
 26U  C17   C  CH1   0  -0.234  -4.5399  -2.4322  -0.5038
 26U  C12   C  CH3   0  -0.650  -4.2648  -3.7941  -1.1341
 26U  C49   C  CH3   0  -0.660  -5.9248  -1.9323  -0.9034
 26U  C14   C  C     0   0.586  -2.3692   0.8111  -0.4474
 26U  O32   O  O     0  -0.500  -1.4112   0.4731  -1.1337
 26U  N1    N  NT    0  -0.465  -2.4229   2.0335   0.1125
 26U  C1    C  CH1   0  -0.224  -1.3200   2.9555  -0.0495
 26U  C7    C  C     0   0.575  -0.0913   2.4487   0.6998
 26U  O22   O  O     0  -0.480  -0.1829   1.8415   1.7538
 26U  C2    C  CH2   0  -0.468  -1.8549   4.2539   0.5705
 26U  C3    C  CH2   0  -0.474  -2.8368   3.7710   1.6327
 26U  C4    C  CH2   0  -0.265  -3.4644   2.5317   1.0029
 26U  N23   N  NH1   0  -0.641   1.0835   2.7765   0.1376
 26U  C24   C  CH2   0  -0.328   2.3512   2.4125   0.7119
 26U  C25   C  CR6   0   0.073   2.7951   0.9953   0.4307
 26U  C30   C  CR16  0  -0.293   2.0815   0.1298  -0.3858
 26U  C29   C  CR16  0  -0.284   2.5443  -1.1581  -0.6269
 26U  C28   C  CR6   0   0.036   3.7280  -1.6131  -0.0540
 26U  C21   C  C     0   0.330   4.2372  -2.9927  -0.2827
 26U  N46   N  N     0  -0.653   4.9973  -3.5193   0.5995
 26U  N47   N  NH2   0  -0.822   3.7891  -3.6007  -1.4214
 26U  C27   C  CR16  0  -0.265   4.4374  -0.7453   0.7766
 26U  C26   C  CR16  0  -0.275   3.9789   0.5377   1.0097
 26U  H15   H  HCH2  0   0.262  -3.6403  -0.2469   0.8961
 26U  H15A  H  HCH2  0   0.267  -4.4627   0.4175  -0.4876
 26U  H33   H  HCH2  0   0.214  -3.4291  -1.3099  -1.9659
 26U  H33A  H  HCH2  0   0.225  -2.4656  -1.8961  -0.6276
 26U  H17   H  HCH1  0   0.212  -4.5249  -2.5564   0.5860
 26U  H12   H  HCH3  0   0.223  -3.2974  -4.1926  -0.8223
 26U  H12A  H  HCH3  0   0.224  -5.0282  -4.5226  -0.8553
 26U  H12B  H  HCH3  0   0.212  -4.2579  -3.7246  -2.2246
 26U  H49   H  HCH3  0   0.226  -6.6904  -2.6706  -0.6577
 26U  H49A  H  HCH3  0   0.229  -6.1961  -1.0066  -0.3946
 26U  H49B  H  HCH3  0   0.212  -5.9789  -1.7478  -1.9796
 26U  H1    H  HCH1  0   0.280  -1.0811   3.0956  -1.1069
 26U  H2    H  HCH2  0   0.262  -1.0616   4.8866   0.9681
 26U  H2A   H  HCH2  0   0.258  -2.3755   4.8257  -0.1998
 26U  H3    H  HCH2  0   0.245  -2.3100   3.5024   2.5483
 26U  H3A   H  HCH2  0   0.255  -3.5850   4.5211   1.8847
 26U  H4    H  HCH2  0   0.242  -4.3665   2.7854   0.4386
 26U  H4A   H  HCH2  0   0.253  -3.7386   1.7888   1.7521
 26U  HN23  H  HNH1  0   0.406   1.0839   3.2142  -0.7693
 26U  H24   H  HCH2  0   0.277   3.0998   3.1053   0.3241
 26U  H24A  H  HCH2  0   0.263   2.3176   2.5715   1.7913
 26U  H30   H  HCR6  0   0.264   1.1493   0.4431  -0.8366
 26U  H29   H  HCR6  0   0.254   1.9501  -1.8109  -1.2535
 26U  HN46  H  H     0   0.322   5.3018  -4.4469   0.3159
 26U  HN47  H  HNH2  0   0.394   3.5582  -3.0228  -2.2127
 26U  HN4A  H  HNH2  0   0.390   4.2234  -4.4735  -1.6764
 26U  H27   H  HCR6  0   0.253   5.3577  -1.0811   1.2351
 26U  H26   H  HCR6  0   0.251   4.5498   1.1964   1.6543

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
 26U  C4   N1    single    1.458  0.020  1.458
 26U  C1   N1    single    1.447  0.020  1.447
 26U  N1   C14   single    1.346  0.020  1.346
 26U  C2   C1    single    1.535  0.020  1.535
 26U  C7   C1    single    1.526  0.020  1.526
 26U  C1   H1    single    0.970  0.020  1.090
 26U  O22  C7    double    1.220  0.020  1.220
 26U  C7   N23   single    1.343  0.020  1.343
 26U  C24  N23   single    1.439  0.020  1.439
 26U  N23  HN23  single    0.860  0.020  1.020
 26U  C24  C25   single    1.512  0.020  1.512
 26U  C24  H24   single    0.970  0.020  1.090
 26U  C24  H24A  single    0.970  0.020  1.090
 26U  C25  C26   aromatic  1.395  0.020  1.395
 26U  C25  C30   aromatic  1.387  0.020  1.387
 26U  C26  C27   aromatic  1.382  0.020  1.382
 26U  C26  H26   single    0.930  0.020  1.080
 26U  C27  C28   aromatic  1.395  0.020  1.395
 26U  C27  H27   single    0.930  0.020  1.080
 26U  C29  C28   aromatic  1.391  0.020  1.391
 26U  C28  C21   single    1.488  0.020  1.488
 26U  C21  N46   double    1.278  0.020  1.278
 26U  C21  N47   single    1.366  0.020  1.366
 26U  N46  HN46  single    0.890  0.020  1.040
 26U  N47  HN47  single    0.890  0.020  1.040
 26U  N47  HN4A  single    0.890  0.020  1.040
 26U  C30  C29   aromatic  1.390  0.020  1.390
 26U  C29  H29   single    0.930  0.020  1.080
 26U  C30  H30   single    0.930  0.020  1.080
 26U  C3   C2    single    1.525  0.020  1.525
 26U  C2   H2    single    0.970  0.020  1.090
 26U  C2   H2A   single    0.970  0.020  1.090
 26U  C3   C4    single    1.525  0.020  1.525
 26U  C3   H3    single    0.970  0.020  1.090
 26U  C4   H4    single    0.970  0.020  1.090
 26U  C14  O32   double    1.226  0.020  1.226
 26U  C14  C15   single    1.512  0.020  1.512
 26U  C15  C33   single    1.521  0.020  1.521
 26U  C15  H15   single    0.970  0.020  1.090
 26U  C15  H15A  single    0.970  0.020  1.090
 26U  C33  C17   single    1.529  0.020  1.529
 26U  C33  H33   single    0.970  0.020  1.090
 26U  C33  H33A  single    0.970  0.020  1.090
 26U  C12  C17   single    1.526  0.020  1.526
 26U  C17  C49   single    1.526  0.020  1.526
 26U  C17  H17   single    0.970  0.020  1.090
 26U  C49  H49   single    0.970  0.020  1.090
 26U  C49  H49A  single    0.970  0.020  1.090
 26U  C49  H49B  single    0.970  0.020  1.090
 26U  C12  H12   single    0.970  0.020  1.090
 26U  C12  H12A  single    0.970  0.020  1.090
 26U  C12  H12B  single    0.970  0.020  1.090
 26U  C3   H3A   single    0.970  0.020  1.090
 26U  C4   H4A   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
 26U  H15A  C15  H15   105.32  3.000
 26U  H15A  C15  C14   108.58  3.000
 26U  H15   C15  C14   108.49  3.000
 26U  H15A  C15  C33   111.00  3.000
 26U  H15   C15  C33   109.80  3.000
 26U  C14   C15  C33   113.31  3.000
 26U  H33A  C33  H33   106.29  3.000
 26U  H33A  C33  C17   108.71  3.000
 26U  H33   C33  C17   109.06  3.000
 26U  H33A  C33  C15   108.97  3.000
 26U  H33   C33  C15   109.86  3.000
 26U  C17   C33  C15   113.68  3.000
 26U  H17   C17  C49   108.04  3.000
 26U  H17   C17  C12   107.87  3.000
 26U  C49   C17  C12   110.36  3.000
 26U  H17   C17  C33   107.90  3.000
 26U  C49   C17  C33   112.56  3.000
 26U  C12   C17  C33   109.95  3.000
 26U  H12B  C12  H12A  107.57  3.000
 26U  H12B  C12  H12   107.62  3.000
 26U  H12A  C12  H12   107.65  3.000
 26U  H12B  C12  C17   110.89  3.000
 26U  H12A  C12  C17   111.36  3.000
 26U  H12   C12  C17   111.57  3.000
 26U  H49B  C49  H49A  107.68  3.000
 26U  H49B  C49  H49   107.52  3.000
 26U  H49A  C49  H49   107.13  3.000
 26U  H49B  C49  C17   110.98  3.000
 26U  H49A  C49  C17   112.44  3.000
 26U  H49   C49  C17   110.86  3.000
 26U  N1    C14  O32   120.97  3.000
 26U  O32   C14  C15   122.63  3.000
 26U  N1    C14  C15   116.40  3.000
 26U  C4    N1   C1    113.28  3.000
 26U  C1    N1   C14   120.13  3.000
 26U  C4    N1   C14   126.37  3.000
 26U  H1    C1   C2    111.01  3.000
 26U  H1    C1   C7    109.98  3.000
 26U  C2    C1   C7    111.30  3.000
 26U  H1    C1   N1    110.90  3.000
 26U  C7    C1   N1    110.32  3.000
 26U  C2    C1   N1    103.19  3.000
 26U  N23   C7   O22   123.29  3.000
 26U  N23   C7   C1    114.69  3.000
 26U  O22   C7   C1    121.95  3.000
 26U  H2A   C2   H2    107.49  3.000
 26U  H2A   C2   C3    110.51  3.000
 26U  H2    C2   C3    113.48  3.000
 26U  H2A   C2   C1    108.92  3.000
 26U  H2    C2   C1    112.63  3.000
 26U  C3    C2   C1    103.76  3.000
 26U  H3A   C3   H3    107.90  3.000
 26U  H3A   C3   C4    111.87  3.000
 26U  H3    C3   C4    110.22  3.000
 26U  H3A   C3   C2    112.67  3.000
 26U  H3    C3   C2    110.60  3.000
 26U  C4    C3   C2    103.57  3.000
 26U  H4A   C4   H4    107.76  3.000
 26U  H4A   C4   C3    111.93  3.000
 26U  H4    C4   C3    111.34  3.000
 26U  H4A   C4   N1    111.50  3.000
 26U  H4    C4   N1    110.69  3.000
 26U  C3    C4   N1    103.65  3.000
 26U  HN23  N23  C24   117.98  3.000
 26U  HN23  N23  C7    118.91  3.000
 26U  C24   N23  C7    122.82  3.000
 26U  H24A  C24  H24   106.27  3.000
 26U  H24A  C24  C25   109.24  3.000
 26U  H24   C24  C25   109.13  3.000
 26U  H24A  C24  N23   109.32  3.000
 26U  H24   C24  N23   107.58  3.000
 26U  C25   C24  N23   114.94  3.000
 26U  C26   C25  C30   118.43  3.000
 26U  C30   C25  C24   122.91  3.000
 26U  C26   C25  C24   118.65  3.000
 26U  H30   C30  C29   118.89  3.000
 26U  H30   C30  C25   120.51  3.000
 26U  C29   C30  C25   120.59  3.000
 26U  H29   C29  C28   120.54  3.000
 26U  H29   C29  C30   118.45  3.000
 26U  C28   C29  C30   120.99  3.000
 26U  C27   C28  C21   119.61  3.000
 26U  C21   C28  C29   122.06  3.000
 26U  C27   C28  C29   118.31  3.000
 26U  N47   C21  N46   125.94  3.000
 26U  N47   C21  C28   115.36  3.000
 26U  N46   C21  C28   118.65  3.000
 26U  HN46  N46  C21   111.20  3.000
 26U  HN4A  N47  HN47  113.41  3.000
 26U  HN4A  N47  C21   117.06  3.000
 26U  HN47  N47  C21   118.34  3.000
 26U  H27   C27  C26   119.92  3.000
 26U  H27   C27  C28   119.47  3.000
 26U  C26   C27  C28   120.61  3.000
 26U  H26   C26  C27   119.32  3.000
 26U  H26   C26  C25   119.63  3.000
 26U  C27   C26  C25   121.06  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
 26U  CONST_01  C28   C27  C26  C25     0.00   0.0  0
 26U  CONST_02  C28   C29  C30  C25     0.00   0.0  0
 26U  CONST_03  C27   C26  C25  C30     0.00   0.0  0
 26U  CONST_04  C27   C28  C29  C30     0.00   0.0  0
 26U  CONST_05  C26   C27  C28  C29     0.00   0.0  0
 26U  CONST_06  C26   C25  C30  C29     0.00   0.0  0
 26U  CONST_07  C27   C26  C25  C24   180.00   0.0  0
 26U  CONST_08  C29   C30  C25  C24   180.00   0.0  0
 26U  CONST_09  C21   C28  C29  C30   180.00   0.0  0
 26U  CONST_10  C26   C27  C28  C21   180.00   0.0  0
 26U  CONST_11  H27   C27  C26  C25   180.00   0.0  0
 26U  CONST_12  H29   C29  C30  C25   180.00   0.0  0
 26U  CONST_13  H26   C26  C25  C30   180.00   0.0  0
 26U  CONST_14  H30   C30  C29  C28   180.00   0.0  0
 26U  CONST_15  C4    N1   C14  C15     0.00   0.0  0
 26U  CONST_16  C1    N1   C14  C15   180.00   0.0  0
 26U  CONST_17  C4    N1   C14  O32   180.00   0.0  0
 26U  CONST_18  C1    N1   C14  O32     0.00   0.0  0
 26U  CONST_19  C24   N23  C7   C1    180.00   0.0  0
 26U  CONST_20  HN23  N23  C7   C1      0.00   0.0  0
 26U  CONST_21  HN46  N46  C21  C28   180.00   0.0  0
 26U  CONST_23  HN4A  N47  C21  C28   180.00   0.0  0
 26U  CONST_24  C24   N23  C7   O22     0.00   0.0  0
 26U  Var_01    C2    C3   C4   N1     28.21  30.0  1
 26U  Var_02    C3    C4   N1   C1    -10.21  30.0  1
 26U  Var_03    C4    C3   C2   C1    -35.73  30.0  1
 26U  Var_04    C26   C25  C24  N23  -176.64  30.0  2
 26U  Var_05    N46   C21  C28  C29  -154.34  30.0  2
 26U  Var_06    N1    C14  C15  C33   178.52  30.0  1
 26U  Var_07    C25   C24  N23  C7     80.73  30.0  2
 26U  Var_08    C12   C17  C33  C15  -174.35  30.0  3
 26U  Var_09    C14   C15  C33  C17   173.82  30.0  2
 26U  Var_10    H12   C12  C17  C33    57.98  30.0  3
 26U  Var_11    H49   C49  C17  C33   177.79  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
 26U  chir_01  C1  N1  C2  C7  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
 26U  plan-1  C24   0.020
 26U  plan-1  C25   0.020
 26U  plan-1  C30   0.020
 26U  plan-1  C29   0.020
 26U  plan-1  C28   0.020
 26U  plan-1  C21   0.020
 26U  plan-1  C27   0.020
 26U  plan-1  C26   0.020
 26U  plan-1  H30   0.020
 26U  plan-1  H29   0.020
 26U  plan-1  H27   0.020
 26U  plan-1  H26   0.020
 26U  plan-2  C1    0.020
 26U  plan-2  C7    0.020
 26U  plan-2  O22   0.020
 26U  plan-2  N23   0.020
 26U  plan-2  C24   0.020
 26U  plan-2  HN23  0.020
 26U  plan-3  C15   0.020
 26U  plan-3  C14   0.020
 26U  plan-3  O32   0.020
 26U  plan-3  N1    0.020
 26U  plan-3  C1    0.020
 26U  plan-3  C4    0.020
 26U  plan-4  C28   0.020
 26U  plan-4  C21   0.020
 26U  plan-4  N46   0.020
 26U  plan-4  N47   0.020
 26U  plan-4  HN46  0.020
 26U  plan-4  HN47  0.020
 26U  plan-4  HN4A  0.020

