# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:28:51 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC(=O)N[C@@H](Cc1c[nH]cn1)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
 8V0  8V0  '(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid'  ligand  30  16  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8V0
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
 8V0  C01  C  CR15  0  -0.126   2.6272  -1.5027  -1.1566
 8V0  C02  C  CR5   0   0.143   2.4120  -0.4999  -0.2518
 8V0  C04  C  CR15  0   0.088   3.1385  -2.1673   0.8628
 8V0  C06  C  CH2   0  -0.567   1.8843   0.8702  -0.5053
 8V0  C07  C  CH1   0  -0.146   0.5237   1.0939   0.1746
 8V0  C08  C  C     0   0.533   0.0663   2.5156  -0.1065
 8V0  C14  C  CH2   0  -0.588  -2.6182  -0.8606  -0.5502
 8V0  C15  C  CH2   0  -0.268  -3.8236  -1.2296   0.3001
 8V0  N03  N  N     0  -0.455   2.7344  -0.9309   1.0059
 8V0  N05  N  NR15  0  -0.561   3.0925  -2.5561  -0.4248
 8V0  N11  N  NH1   0  -0.646  -0.4345   0.1487  -0.3253
 8V0  N16  N  NH2   0  -0.801  -4.6722  -2.1580  -0.4317
 8V0  O09  O  OH1   0  -0.590   0.5290   3.3607   0.8035
 8V0  O10  O  O     0  -0.436  -0.5806   2.8449  -1.0658
 8V0  O13  O  O     0  -0.499  -2.0859   0.9253   0.9741
 8V0  H1   H  HCR5  0   0.289   2.4976  -1.5492  -2.2250
 8V0  H2   H  HCR5  0   0.279   3.4753  -2.8209   1.6527
 8V0  H3   H  HCH2  0   0.278   2.5848   1.6182  -0.1277
 8V0  H4   H  HCH2  0   0.270   1.7855   1.0372  -1.5803
 8V0  H5   H  HCH1  0   0.285   0.6538   0.9694   1.2533
 8V0  H6   H  HCH2  0   0.274  -2.9596  -0.4270  -1.4960
 8V0  H7   H  HCH2  0   0.254  -2.0554  -1.7605  -0.8156
 8V0  H8   H  HCH2  0   0.202  -3.4798  -1.6184   1.2679
 8V0  H9   H  HCH2  0   0.225  -4.4030  -0.3305   0.5143
 8V0  H11  H  HNR5  0   0.422   3.3558  -3.4602  -0.7826
 8V0  H12  H  HNH1  0   0.400  -0.1436  -0.5124  -1.0285
 8V0  H13  H  HNH2  0   0.340  -4.1920  -3.0443  -0.5302
 8V0  H14  H  HNH2  0   0.349  -5.4989  -2.3577   0.1162
 8V0  H16  H  HOH1  0   0.484   0.2884   4.2698   0.5689
 8V0  C12  C  C     0   0.572  -1.7060   0.1429   0.1135

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
 8V0  O13  C12  double    1.224  0.020  1.224
 8V0  O10  C08  double    1.203  0.020  1.203
 8V0  O09  C08  single    1.325  0.020  1.325
 8V0  C08  C07  single    1.520  0.020  1.520
 8V0  C15  C14  single    1.521  0.020  1.521
 8V0  C15  N16  single    1.455  0.020  1.455
 8V0  C12  C14  single    1.510  0.020  1.510
 8V0  C12  N11  single    1.345  0.020  1.345
 8V0  C07  N11  single    1.436  0.020  1.436
 8V0  C07  C06  single    1.537  0.020  1.537
 8V0  C06  C02  single    1.490  0.020  1.490
 8V0  N03  C02  aromatic  1.368  0.020  1.368
 8V0  N03  C04  aromatic  1.309  0.020  1.309
 8V0  C02  C01  aromatic  1.368  0.020  1.368
 8V0  C04  N05  aromatic  1.346  0.020  1.346
 8V0  C01  N05  aromatic  1.364  0.020  1.364
 8V0  C01  H1   single    0.930  0.020  1.080
 8V0  C04  H2   single    0.930  0.020  1.080
 8V0  C06  H3   single    0.970  0.020  1.090
 8V0  C06  H4   single    0.970  0.020  1.090
 8V0  C07  H5   single    0.970  0.020  1.090
 8V0  C14  H6   single    0.970  0.020  1.090
 8V0  C14  H7   single    0.970  0.020  1.090
 8V0  C15  H8   single    0.970  0.020  1.090
 8V0  C15  H9   single    0.970  0.020  1.090
 8V0  N05  H11  single    0.860  0.020  1.020
 8V0  N11  H12  single    0.860  0.020  1.020
 8V0  N16  H13  single    0.890  0.020  1.040
 8V0  N16  H14  single    0.890  0.020  1.040
 8V0  O09  H16  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
 8V0  H1   C01  N05  122.67  3.000
 8V0  H1   C01  C02  131.97  3.000
 8V0  N05  C01  C02  105.36  3.000
 8V0  N03  C02  C06  121.98  3.000
 8V0  N03  C02  C01  109.88  3.000
 8V0  C06  C02  C01  128.13  3.000
 8V0  H2   C04  N05  122.42  3.000
 8V0  H2   C04  N03  126.05  3.000
 8V0  N05  C04  N03  111.53  3.000
 8V0  H4   C06  H3   107.07  3.000
 8V0  H4   C06  C07  109.44  3.000
 8V0  H3   C06  C07  108.37  3.000
 8V0  H4   C06  C02  109.88  3.000
 8V0  H3   C06  C02  110.11  3.000
 8V0  C07  C06  C02  111.84  3.000
 8V0  H5   C07  N11  110.36  3.000
 8V0  H5   C07  C08  108.95  3.000
 8V0  N11  C07  C08  110.53  3.000
 8V0  H5   C07  C06  108.32  3.000
 8V0  N11  C07  C06  109.93  3.000
 8V0  C08  C07  C06  108.70  3.000
 8V0  O10  C08  O09  124.11  3.000
 8V0  O09  C08  C07  111.38  3.000
 8V0  O10  C08  C07  124.43  3.000
 8V0  H7   C14  H6   106.06  3.000
 8V0  H7   C14  C15  110.11  3.000
 8V0  H6   C14  C15  109.39  3.000
 8V0  H7   C14  C12  110.03  3.000
 8V0  H6   C14  C12  107.75  3.000
 8V0  C15  C14  C12  113.23  3.000
 8V0  H9   C15  H8   106.56  3.000
 8V0  H9   C15  N16  108.35  3.000
 8V0  H8   C15  N16  113.57  3.000
 8V0  H9   C15  C14  109.32  3.000
 8V0  H8   C15  C14  109.30  3.000
 8V0  N16  C15  C14  109.63  3.000
 8V0  C04  N03  C02  105.66  3.000
 8V0  H11  N05  C04  126.17  3.000
 8V0  H11  N05  C01  126.27  3.000
 8V0  C04  N05  C01  107.57  3.000
 8V0  H12  N11  C12  119.83  3.000
 8V0  H12  N11  C07  118.82  3.000
 8V0  C12  N11  C07  121.34  3.000
 8V0  H14  N16  H13  105.50  3.000
 8V0  H14  N16  C15  109.28  3.000
 8V0  H13  N16  C15  109.31  3.000
 8V0  H16  O09  C08  110.20  3.000
 8V0  O13  C12  N11  121.34  3.000
 8V0  N11  C12  C14  115.51  3.000
 8V0  O13  C12  C14  123.13  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
 8V0  CONST_01  C04  N03  C02  C01    0.00   0.0  0
 8V0  CONST_02  N03  C04  N05  C01    0.00   0.0  0
 8V0  CONST_03  N05  C04  N03  C02    0.00   0.0  0
 8V0  CONST_04  C04  N05  C01  C02    0.00   0.0  0
 8V0  CONST_05  N05  C01  C02  N03    0.00   0.0  0
 8V0  CONST_06  C06  C02  N03  C04  180.00   0.0  0
 8V0  CONST_07  N05  C01  C02  C06  180.00   0.0  0
 8V0  CONST_08  H2   C04  N05  C01  180.00   0.0  0
 8V0  CONST_09  H11  N05  C01  C02  180.00   0.0  0
 8V0  CONST_10  H1   C01  N05  C04  180.00   0.0  0
 8V0  CONST_11  O13  C12  N11  C07    0.00   0.0  0
 8V0  CONST_12  C14  C12  N11  C07  180.00   0.0  0
 8V0  CONST_13  H12  N11  C12  C14    0.00   0.0  0
 8V0  CONST_14  H16  O09  C08  C07  180.00   0.0  0
 8V0  Var_01    C07  C06  C02  C01  115.01  30.0  2
 8V0  Var_02    N16  C15  C14  C12  177.86  30.0  1
 8V0  Var_03    O13  C12  C14  C15  -24.57  30.0  1
 8V0  Var_04    H13  N16  C15  C14   68.28  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
 8V0  chir_01  C07  C08  N11  C06  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
 8V0  plan-1  C01  0.020
 8V0  plan-1  C02  0.020
 8V0  plan-1  C04  0.020
 8V0  plan-1  C06  0.020
 8V0  plan-1  N03  0.020
 8V0  plan-1  N05  0.020
 8V0  plan-1  H1   0.020
 8V0  plan-1  H2   0.020
 8V0  plan-1  H11  0.020
 8V0  plan-2  C07  0.020
 8V0  plan-2  C14  0.020
 8V0  plan-2  N11  0.020
 8V0  plan-2  O13  0.020
 8V0  plan-2  H12  0.020
 8V0  plan-2  C12  0.020
 8V0  plan-3  C07  0.020
 8V0  plan-3  C08  0.020
 8V0  plan-3  O09  0.020
 8V0  plan-3  O10  0.020
 8V0  plan-3  H16  0.020

