# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 11:32:39 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: (2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncc(nc2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=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
 19L  19L  '(2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid'  peptide  54  35  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_19L
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
 19L  C    C  CR6    0   0.695  -4.2494  -0.4677   2.6709
 19L  N    N  NH2    0  -0.812  -4.4754   0.3096   3.7231
 19L  O    O  O      0  -0.460  -5.3751  -3.4190   1.2964
 19L  C1   C  CR6    0   0.437  -4.7370  -2.3925   1.4577
 19L  N1   N  N      0  -0.524  -4.9389  -1.5731   2.5204
 19L  C2   C  CR66   0  -0.031  -3.6914  -1.9883   0.4832
 19L  N2   N  NR16   0  -0.736  -3.2923  -0.0498   1.7973
 19L  O1   O  O      0  -0.479  -0.4084  -1.3973  -3.0785
 19L  C3   C  CR66   0   0.546  -2.9910  -0.7991   0.6982
 19L  N3   N  N      0  -0.421  -2.0441  -0.3817  -0.1198
 19L  C4   C  CR6    0   0.110  -1.7778  -1.1488  -1.1609
 19L  N4   N  N      0  -0.349  -3.4273  -2.7385  -0.5737
 19L  C5   C  CR16   0  -0.100  -2.4799  -2.3314  -1.3988
 19L  C6   C  C      0   0.556  -0.6587  -0.7428  -2.0767
 19L  N5   N  NH1    0  -0.643  -0.0013   0.3455  -1.6833
 19L  C7   C  CH1    0  -0.230   1.2306   0.7834  -2.2834
 19L  C9   C  C      0   0.573   2.0265   1.4972  -1.1873
 19L  O3   O  O      0  -0.488   1.4568   2.0569  -0.2619
 19L  C8   C  CH2    0  -0.140   1.0249   1.6860  -3.4944
 19L  O2   O  OH1    0  -0.664   0.4015   2.8737  -3.0811
 19L  N6   N  NH1    0  -0.625   3.3481   1.4457  -1.3527
 19L  C10  C  CH1    0  -0.205   4.3258   1.9331  -0.4101
 19L  C20  C  C      0   0.417   5.6038   2.3906  -1.1495
 19L  O4   O  O      0  -0.595   5.7297   2.0391  -2.3381
 19L  C11  C  CH2    0  -0.533   4.7002   0.8391   0.6151
 19L  C12  C  CR5    0   0.030   3.5213   0.2602   1.3242
 19L  C13  C  CR15   0  -0.078   2.9797   0.7090   2.4945
 19L  C15  C  CR5    0   0.019   2.6609  -0.7946   0.8725
 19L  N7   N  NR15   0  -0.690   1.8409   0.0129   2.7899
 19L  C14  C  CR5    0   0.360   1.6165  -0.9152   1.8174
 19L  C16  C  C1     0  -0.369   2.6648  -1.6481  -0.2374
 19L  C19  C  C1     0  -0.299   0.5978  -1.8573   1.6867
 19L  C17  C  C1     0  -0.261   1.6543  -2.5796  -0.3755
 19L  C18  C  C1     0  -0.293   0.6310  -2.6847   0.5813
 19L  O5   O  OC    -1  -0.606   6.4124   3.0407  -0.4631
 19L  H1   H  HNH2   0   0.422  -5.1533   0.0194   4.4066
 19L  H2   H  HNH2   0   0.424  -3.9509   1.1489   3.9023
 19L  H20  H  HNR6   0   0.434  -2.7950   0.8190   1.9415
 19L  H19  H  HCR6   0   0.286  -2.2598  -2.9489  -2.2589
 19L  H18  H  HNH1   0   0.408  -0.2640   0.7796  -0.8085
 19L  H14  H  HCH1   0   0.281   1.7888  -0.0920  -2.6274
 19L  H15  H  HCH2   0   0.208   2.0045   1.8715  -3.9544
 19L  H16  H  HCH2   0   0.222   0.4264   1.1394  -4.2324
 19L  H17  H  HOH1   0   0.460   0.2374   3.4121  -3.8606
 19L  H13  H  HNH1   0   0.384   3.7302   0.9981  -2.1722
 19L  H4   H  HCH1   0   0.243   3.8956   2.7789   0.1291
 19L  H5   H  HCH2   0   0.230   5.2496   0.0483   0.0929
 19L  H6   H  HCH2   0   0.244   5.3950   1.2794   1.3322
 19L  H12  H  HCR5   0   0.273   3.3250   1.4953   3.1483
 19L  H11  H  HNR5   0   0.402   1.2837   0.1424   3.6169
 19L  H7   H  H      0   0.235   3.4487  -1.5760  -0.9814
 19L  H10  H  H      0   0.248  -0.1926  -1.9373   2.4229
 19L  H8   H  H      0   0.240   1.6486  -3.2430  -1.2305
 19L  H9   H  H      0   0.245  -0.1423  -3.4316   0.4534

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
 19L  C18  C17  aromatic  1.405  0.020  1.405
 19L  C18  C19  aromatic  1.381  0.020  1.381
 19L  C17  C16  aromatic  1.381  0.020  1.381
 19L  C19  C14  aromatic  1.394  0.020  1.394
 19L  C16  C15  aromatic  1.400  0.020  1.400
 19L  C14  C15  aromatic  1.413  0.020  1.413
 19L  C14  N7   aromatic  1.363  0.020  1.363
 19L  C15  C12  aromatic  1.434  0.020  1.434
 19L  O2   C8   single    1.404  0.020  1.404
 19L  N7   C13  aromatic  1.367  0.020  1.367
 19L  C12  C13  aromatic  1.365  0.020  1.365
 19L  C12  C11  single    1.493  0.020  1.493
 19L  C8   C7   single    1.524  0.020  1.524
 19L  C11  C10  single    1.545  0.020  1.545
 19L  O3   C9   double    1.222  0.020  1.222
 19L  C9   C7   single    1.531  0.020  1.531
 19L  C9   N6   single    1.333  0.020  1.333
 19L  C7   N5   single    1.439  0.020  1.439
 19L  N6   C10  single    1.443  0.020  1.443
 19L  C10  C20  single    1.546  0.020  1.546
 19L  N5   C6   single    1.331  0.020  1.331
 19L  C5   N4   aromatic  1.321  0.020  1.321
 19L  C5   C4   aromatic  1.396  0.020  1.396
 19L  N4   C2   aromatic  1.323  0.020  1.323
 19L  C20  O4   deloc     1.246  0.020  1.246
 19L  C20  O5   deloc     1.244  0.020  1.244
 19L  O    C1   double    1.219  0.020  1.219
 19L  C6   C4   single    1.502  0.020  1.502
 19L  C6   O1   double    1.223  0.020  1.223
 19L  C4   N3   aromatic  1.320  0.020  1.320
 19L  C2   C1   single    1.485  0.020  1.485
 19L  C2   C3   aromatic  1.397  0.020  1.397
 19L  C1   N1   single    1.357  0.020  1.357
 19L  N3   C3   aromatic  1.319  0.020  1.319
 19L  C3   N2   single    1.364  0.020  1.364
 19L  N1   C    double    1.311  0.020  1.311
 19L  N2   C    single    1.362  0.020  1.362
 19L  C    N    single    1.327  0.020  1.327
 19L  N    H1   single    0.860  0.020  1.020
 19L  N    H2   single    0.860  0.020  1.020
 19L  C10  H4   single    0.970  0.020  1.090
 19L  C11  H5   single    0.970  0.020  1.090
 19L  C11  H6   single    0.970  0.020  1.090
 19L  C16  H7   single    0.930  0.020  1.080
 19L  C17  H8   single    0.930  0.020  1.080
 19L  C18  H9   single    0.930  0.020  1.080
 19L  C19  H10  single    0.930  0.020  1.080
 19L  N7   H11  single    0.860  0.020  1.020
 19L  C13  H12  single    0.930  0.020  1.080
 19L  N6   H13  single    0.860  0.020  1.020
 19L  C7   H14  single    0.970  0.020  1.090
 19L  C8   H15  single    0.970  0.020  1.090
 19L  C8   H16  single    0.970  0.020  1.090
 19L  O2   H17  single    0.850  0.020  0.980
 19L  N5   H18  single    0.860  0.020  1.020
 19L  C5   H19  single    0.930  0.020  1.080
 19L  N2   H20  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
 19L  N2   C    N1   123.68  3.000
 19L  N2   C    N    116.65  3.000
 19L  N1   C    N    119.67  3.000
 19L  H2   N    H1   118.12  3.000
 19L  H2   N    C    122.76  3.000
 19L  H1   N    C    118.99  3.000
 19L  C2   C1   N1   117.01  3.000
 19L  N1   C1   O    122.28  3.000
 19L  C2   C1   O    120.71  3.000
 19L  C1   N1   C    121.37  3.000
 19L  N4   C2   C3   120.38  3.000
 19L  C3   C2   C1   118.92  3.000
 19L  N4   C2   C1   120.69  3.000
 19L  H20  N2   C3   118.57  3.000
 19L  H20  N2   C    121.18  3.000
 19L  C3   N2   C    120.24  3.000
 19L  N3   C3   N2   118.98  3.000
 19L  N2   C3   C2   118.75  3.000
 19L  N3   C3   C2   122.27  3.000
 19L  C4   N3   C3   116.74  3.000
 19L  C6   C4   C5   119.99  3.000
 19L  C6   C4   N3   118.29  3.000
 19L  C5   C4   N3   121.68  3.000
 19L  C5   N4   C2   117.88  3.000
 19L  H19  C5   N4   117.83  3.000
 19L  H19  C5   C4   121.13  3.000
 19L  N4   C5   C4   121.04  3.000
 19L  N5   C6   C4   114.13  3.000
 19L  C4   C6   O1   120.49  3.000
 19L  N5   C6   O1   125.37  3.000
 19L  H18  N5   C7   116.91  3.000
 19L  H18  N5   C6   118.58  3.000
 19L  C7   N5   C6   123.27  3.000
 19L  H14  C7   C8   107.03  3.000
 19L  H14  C7   C9   109.45  3.000
 19L  C8   C7   C9   111.27  3.000
 19L  H14  C7   N5   108.94  3.000
 19L  C9   C7   N5   106.77  3.000
 19L  C8   C7   N5   113.33  3.000
 19L  N6   C9   O3   125.01  3.000
 19L  N6   C9   C7   114.12  3.000
 19L  O3   C9   C7   120.87  3.000
 19L  H16  C8   H15  106.82  3.000
 19L  H16  C8   O2   112.19  3.000
 19L  H15  C8   O2   112.12  3.000
 19L  H16  C8   C7   108.26  3.000
 19L  H15  C8   C7   108.21  3.000
 19L  O2   C8   C7   109.09  3.000
 19L  H17  O2   C8   108.12  3.000
 19L  H13  N6   C10  115.08  3.000
 19L  H13  N6   C9   119.57  3.000
 19L  C10  N6   C9   125.29  3.000
 19L  H4   C10  C11  108.44  3.000
 19L  H4   C10  C20  109.45  3.000
 19L  C11  C10  C20  109.06  3.000
 19L  H4   C10  N6   108.50  3.000
 19L  C20  C10  N6   110.35  3.000
 19L  C11  C10  N6   111.00  3.000
 19L  O5   C20  O4   127.46  3.000
 19L  O5   C20  C10  115.35  3.000
 19L  O4   C20  C10  117.15  3.000
 19L  H6   C11  H5   106.58  3.000
 19L  H6   C11  C12  110.31  3.000
 19L  H5   C11  C12  110.04  3.000
 19L  H6   C11  C10  107.73  3.000
 19L  H5   C11  C10  108.44  3.000
 19L  C12  C11  C10  113.48  3.000
 19L  C15  C12  C13  105.88  3.000
 19L  C13  C12  C11  126.37  3.000
 19L  C15  C12  C11  127.55  3.000
 19L  H12  C13  N7   120.44  3.000
 19L  H12  C13  C12  129.18  3.000
 19L  N7   C13  C12  110.38  3.000
 19L  C16  C15  C14  118.68  3.000
 19L  C14  C15  C12  107.19  3.000
 19L  C16  C15  C12  134.13  3.000
 19L  H11  N7   C14  125.68  3.000
 19L  H11  N7   C13  125.01  3.000
 19L  C14  N7   C13  109.25  3.000
 19L  C19  C14  N7   130.36  3.000
 19L  N7   C14  C15  107.29  3.000
 19L  C19  C14  C15  122.35  3.000
 19L  H7   C16  C17  120.37  3.000
 19L  H7   C16  C15  120.40  3.000
 19L  C17  C16  C15  119.23  3.000
 19L  H10  C19  C18  121.15  3.000
 19L  H10  C19  C14  121.31  3.000
 19L  C18  C19  C14  117.54  3.000
 19L  H8   C17  C18  119.24  3.000
 19L  H8   C17  C16  119.75  3.000
 19L  C18  C17  C16  121.01  3.000
 19L  H9   C18  C17  119.43  3.000
 19L  H9   C18  C19  119.38  3.000
 19L  C17  C18  C19  121.19  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
 19L  CONST_01  C4   C5   N4   C2     0.00   0.0  0
 19L  CONST_02  C4   N3   C3   C2     0.00   0.0  0
 19L  CONST_03  C5   N4   C2   C3     0.00   0.0  0
 19L  CONST_04  C5   C4   N3   C3     0.00   0.0  0
 19L  CONST_05  N4   C5   C4   N3     0.00   0.0  0
 19L  CONST_06  N4   C2   C3   N3     0.00   0.0  0
 19L  CONST_07  C17  C16  C15  C12  180.00   0.0  0
 19L  CONST_08  C19  C14  C15  C12  180.00   0.0  0
 19L  CONST_09  N7   C14  C15  C12    0.00   0.0  0
 19L  CONST_10  C14  N7   C13  C12    0.00   0.0  0
 19L  CONST_11  C19  C14  N7   C13  180.00   0.0  0
 19L  CONST_12  C15  C14  N7   C13    0.00   0.0  0
 19L  CONST_13  C16  C15  C12  C13  180.00   0.0  0
 19L  CONST_14  C14  C15  C12  C13    0.00   0.0  0
 19L  CONST_15  C18  C17  C16  C15    0.00   0.0  0
 19L  CONST_16  C18  C19  C14  C15    0.00   0.0  0
 19L  CONST_17  N7   C13  C12  C15    0.00   0.0  0
 19L  CONST_18  C18  C19  C14  N7   180.00   0.0  0
 19L  CONST_19  C16  C15  C14  N7   180.00   0.0  0
 19L  CONST_20  C17  C18  C19  C14    0.00   0.0  0
 19L  CONST_21  C17  C16  C15  C14    0.00   0.0  0
 19L  CONST_22  C19  C18  C17  C16    0.00   0.0  0
 19L  CONST_23  C19  C14  C15  C16    0.00   0.0  0
 19L  CONST_24  N2   C    N1   C1     0.00   0.0  0
 19L  CONST_25  C3   N2   C    N1     0.00   0.0  0
 19L  CONST_26  C6   C4   N3   C3   180.00   0.0  0
 19L  CONST_27  C6   C4   C5   N4   180.00   0.0  0
 19L  CONST_28  C16  C15  C12  C11    0.00   0.0  0
 19L  CONST_29  C14  C15  C12  C11  180.00   0.0  0
 19L  CONST_30  N7   C13  C12  C11  180.00   0.0  0
 19L  CONST_31  C1   N1   C    N    180.00   0.0  0
 19L  CONST_32  C3   N2   C    N    180.00   0.0  0
 19L  CONST_33  H19  C5   N4   C2   180.00   0.0  0
 19L  CONST_34  H7   C16  C15  C12    0.00   0.0  0
 19L  CONST_35  H11  N7   C13  C12  180.00   0.0  0
 19L  CONST_36  H8   C17  C16  C15  180.00   0.0  0
 19L  CONST_37  H10  C19  C14  C15  180.00   0.0  0
 19L  CONST_38  H12  C13  C12  C15  180.00   0.0  0
 19L  CONST_39  H9   C18  C19  C14  180.00   0.0  0
 19L  CONST_40  H20  N2   C    N1   180.00   0.0  0
 19L  CONST_41  H1   N    C    N1     0.00   0.0  0
 19L  CONST_42  H2   N    C    N1   180.00   0.0  0
 19L  CONST_43  C7   N5   C6   C4   180.00   0.0  0
 19L  CONST_44  H18  N5   C6   C4     0.00   0.0  0
 19L  CONST_45  C7   N5   C6   O1     0.00   0.0  0
 19L  CONST_46  C10  N6   C9   C7   180.00   0.0  0
 19L  CONST_47  C10  N6   C9   O3     0.00   0.0  0
 19L  CONST_48  H13  N6   C9   C7     0.00   0.0  0
 19L  Var_01    C5   C4   C6   O1     4.49  30.0  2
 19L  Var_02    C15  C12  C11  C10   83.97  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
 19L  chir_01  C7   C8  C9   N5   negativ
 19L  chir_02  C10  N6  C11  C20  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
 19L  plan-1  C11  0.020
 19L  plan-1  C12  0.020
 19L  plan-1  C13  0.020
 19L  plan-1  C15  0.020
 19L  plan-1  N7   0.020
 19L  plan-1  C14  0.020
 19L  plan-1  C16  0.020
 19L  plan-1  C19  0.020
 19L  plan-1  C17  0.020
 19L  plan-1  C18  0.020
 19L  plan-1  H12  0.020
 19L  plan-1  H11  0.020
 19L  plan-1  H7   0.020
 19L  plan-1  H10  0.020
 19L  plan-1  H8   0.020
 19L  plan-1  H9   0.020
 19L  plan-2  C10  0.020
 19L  plan-2  C20  0.020
 19L  plan-2  O4   0.020
 19L  plan-2  O5   0.020
 19L  plan-3  C    0.020
 19L  plan-3  N    0.020
 19L  plan-3  O    0.020
 19L  plan-3  C1   0.020
 19L  plan-3  N1   0.020
 19L  plan-3  C2   0.020
 19L  plan-3  N2   0.020
 19L  plan-3  C3   0.020
 19L  plan-3  N3   0.020
 19L  plan-3  C4   0.020
 19L  plan-3  N4   0.020
 19L  plan-3  C5   0.020
 19L  plan-3  C6   0.020
 19L  plan-3  H1   0.020
 19L  plan-3  H2   0.020
 19L  plan-3  H20  0.020
 19L  plan-3  H19  0.020
 19L  plan-4  O1   0.020
 19L  plan-4  C4   0.020
 19L  plan-4  C6   0.020
 19L  plan-4  N5   0.020
 19L  plan-4  C7   0.020
 19L  plan-4  H18  0.020
 19L  plan-5  C7   0.020
 19L  plan-5  C9   0.020
 19L  plan-5  O3   0.020
 19L  plan-5  N6   0.020
 19L  plan-5  C10  0.020
 19L  plan-5  H13  0.020

