# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:48:26 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: (2~{S})-2-azanyl-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)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
 FN6  FN6  '(2~{S})-2-azanyl-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid'  ligand  32  18  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FN6
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
 FN6  N10  N  NR15   0  -0.563  66.1001  83.1880  140.3886
 FN6  C11  C  CR15   0  -0.135  66.0412  84.4555  139.8818
 FN6  C13  C  CH2    0  -0.438  62.2615  90.4826  141.1962
 FN6  C14  C  CH1    0  -0.223  63.1930  91.2360  142.1521
 FN6  N1   N  NH1    0  -0.612  63.7295  88.5078  141.0100
 FN6  C2   C  CH1    0  -0.125  63.8582  87.0620  140.9730
 FN6  C3   C  C      0   0.391  63.1394  86.4454  139.7478
 FN6  O4   O  OC    -1  -0.608  62.4447  85.4319  139.9625
 FN6  O5   O  O      0  -0.608  63.3481  86.9908  138.6466
 FN6  C6   C  CH2    0  -0.540  65.3506  86.7120  140.8985
 FN6  C7   C  CR5    0   0.146  65.6173  85.2463  140.9138
 FN6  N8   N  N      0  -0.461  65.4247  84.4770  142.0313
 FN6  C9   C  CR15   0   0.077  65.7219  83.2519  141.6784
 FN6  C15  C  C      0   0.386  62.9262  92.7609  142.0401
 FN6  O16  O  O      0  -0.618  63.1464  93.2690  140.9198
 FN6  O17  O  OC    -1  -0.602  62.5139  93.3512  143.0580
 FN6  N18  N  NH2    0  -0.787  63.0982  90.6730  143.4912
 FN6  H1   H  HNR5   0   0.414  66.3814  82.3586  139.8907
 FN6  H2   H  HCR5   0   0.275  66.2928  84.6828  138.8595
 FN6  H3   H  HCH2   0   0.214  62.4557  90.8293  140.1799
 FN6  H4   H  HCH2   0   0.206  61.2218  90.7489  141.4205
 FN6  H5   H  HCH1   0   0.206  64.2220  91.0748  141.8066
 FN6  H6   H  HNH1   0   0.334  64.3007  88.8505  141.7746
 FN6  H8   H  HCH1   0   0.165  63.4435  86.5937  141.8815
 FN6  H10  H  HCH2   0   0.228  65.8685  87.1832  141.7418
 FN6  H11  H  HCH2   0   0.228  65.7664  87.1510  139.9889
 FN6  H13  H  HCR5   0   0.270  65.6861  82.3806  142.3146
 FN6  H14  H  HCH2   0   0.214  61.7298  88.5589  140.4555
 FN6  H15  H  HCH2   0   0.174  61.9621  88.5897  142.1921
 FN6  H17  H  HNH2   0   0.331  63.7108  91.1952  144.1059
 FN6  H18  H  HNH2   0   0.321  62.1678  90.8576  143.8499
 FN6  C12  C  CH2    0  -0.261  62.3730  88.9639  141.2418

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
 FN6  O5   C3   deloc     1.247  0.020  1.247
 FN6  O4   C3   deloc     1.247  0.020  1.247
 FN6  C3   C2   single    1.548  0.020  1.548
 FN6  C11  N10  aromatic  1.366  0.020  1.366
 FN6  C11  C7   aromatic  1.368  0.020  1.368
 FN6  N10  C9   aromatic  1.346  0.020  1.346
 FN6  O16  C15  deloc     1.250  0.020  1.250
 FN6  C7   C6   single    1.490  0.020  1.490
 FN6  C7   N8   aromatic  1.370  0.020  1.370
 FN6  C6   C2   single    1.535  0.020  1.535
 FN6  C2   N1   single    1.452  0.020  1.452
 FN6  N1   C12  single    1.450  0.020  1.450
 FN6  C9   N8   aromatic  1.309  0.020  1.309
 FN6  C13  C12  single    1.523  0.020  1.523
 FN6  C13  C14  single    1.533  0.020  1.533
 FN6  C15  O17  deloc     1.247  0.020  1.247
 FN6  C15  C14  single    1.552  0.020  1.552
 FN6  C14  N18  single    1.456  0.020  1.456
 FN6  N10  H1   single    0.860  0.020  1.020
 FN6  C11  H2   single    0.930  0.020  1.080
 FN6  C13  H3   single    0.970  0.020  1.090
 FN6  C13  H4   single    0.970  0.020  1.090
 FN6  C14  H5   single    0.970  0.020  1.090
 FN6  N1   H6   single    0.890  0.020  1.040
 FN6  C2   H8   single    0.970  0.020  1.090
 FN6  C6   H10  single    0.970  0.020  1.090
 FN6  C6   H11  single    0.970  0.020  1.090
 FN6  C9   H13  single    0.930  0.020  1.080
 FN6  C12  H14  single    0.970  0.020  1.090
 FN6  C12  H15  single    0.970  0.020  1.090
 FN6  N18  H17  single    0.890  0.020  1.040
 FN6  N18  H18  single    0.890  0.020  1.040

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
 FN6  H1   N10  C9   126.25  3.000
 FN6  H1   N10  C11  126.33  3.000
 FN6  C9   N10  C11  107.42  3.000
 FN6  H2   C11  C7   131.80  3.000
 FN6  H2   C11  N10  122.54  3.000
 FN6  C7   C11  N10  105.66  3.000
 FN6  H4   C13  H3   106.39  3.000
 FN6  H4   C13  C12  107.78  3.000
 FN6  H3   C13  C12  109.37  3.000
 FN6  H4   C13  C14  109.23  3.000
 FN6  H3   C13  C14  108.45  3.000
 FN6  C12  C13  C14  115.27  3.000
 FN6  H5   C14  N18  107.09  3.000
 FN6  H5   C14  C15  106.43  3.000
 FN6  N18  C14  C15  115.80  3.000
 FN6  H5   C14  C13  107.53  3.000
 FN6  N18  C14  C13  110.12  3.000
 FN6  C15  C14  C13  109.48  3.000
 FN6  H6   N1   C12  107.46  3.000
 FN6  H6   N1   C2   107.81  3.000
 FN6  C12  N1   C2   113.59  3.000
 FN6  H8   C2   C6   107.98  3.000
 FN6  H8   C2   C3   107.95  3.000
 FN6  C6   C2   C3   108.79  3.000
 FN6  H8   C2   N1   111.62  3.000
 FN6  C6   C2   N1   108.33  3.000
 FN6  C3   C2   N1   112.06  3.000
 FN6  O5   C3   O4   126.93  3.000
 FN6  O4   C3   C2   116.48  3.000
 FN6  O5   C3   C2   116.56  3.000
 FN6  H11  C6   H10  106.74  3.000
 FN6  H11  C6   C7   109.62  3.000
 FN6  H10  C6   C7   109.30  3.000
 FN6  H11  C6   C2   108.60  3.000
 FN6  H10  C6   C2   108.91  3.000
 FN6  C7   C6   C2   113.45  3.000
 FN6  N8   C7   C6   122.38  3.000
 FN6  N8   C7   C11  109.53  3.000
 FN6  C6   C7   C11  128.07  3.000
 FN6  C9   N8   C7   105.88  3.000
 FN6  H13  C9   N8   126.08  3.000
 FN6  H13  C9   N10  122.40  3.000
 FN6  N8   C9   N10  111.51  3.000
 FN6  O17  C15  O16  126.70  3.000
 FN6  O17  C15  C14  117.59  3.000
 FN6  O16  C15  C14  115.71  3.000
 FN6  H18  N18  H17  104.26  3.000
 FN6  H18  N18  C14  108.34  3.000
 FN6  H17  N18  C14  108.63  3.000
 FN6  H15  C12  H14  105.97  3.000
 FN6  H15  C12  N1   112.35  3.000
 FN6  H14  C12  N1   108.59  3.000
 FN6  H15  C12  C13  109.72  3.000
 FN6  H14  C12  C13  107.74  3.000
 FN6  N1   C12  C13  112.17  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
 FN6  CONST_01  N8   C7   C11  N10     0.00   0.0  0
 FN6  CONST_02  C7   N8   C9   N10     0.00   0.0  0
 FN6  CONST_03  N8   C9   N10  C11     0.00   0.0  0
 FN6  CONST_04  C9   N8   C7   C11     0.00   0.0  0
 FN6  CONST_05  C9   N10  C11  C7      0.00   0.0  0
 FN6  CONST_06  C6   C7   C11  N10   180.00   0.0  0
 FN6  CONST_07  C9   N8   C7   C6    180.00   0.0  0
 FN6  CONST_08  H13  C9   N10  C11   180.00   0.0  0
 FN6  CONST_09  H1   N10  C11  C7    180.00   0.0  0
 FN6  CONST_10  H2   C11  C7   N8    180.00   0.0  0
 FN6  Var_01    C2   C6   C7   C11   108.11  30.0  2
 FN6  Var_02    C2   N1   C12  C13  -176.77  30.0  1
 FN6  Var_03    N1   C12  C13  C14   -55.42  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
 FN6  chir_01  C14  C13  C15  N18  negativ
 FN6  chir_02  C2   N1   C3   C6   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
 FN6  plan-1  N10  0.020
 FN6  plan-1  C11  0.020
 FN6  plan-1  C6   0.020
 FN6  plan-1  C7   0.020
 FN6  plan-1  N8   0.020
 FN6  plan-1  C9   0.020
 FN6  plan-1  H1   0.020
 FN6  plan-1  H2   0.020
 FN6  plan-1  H13  0.020
 FN6  plan-2  C2   0.020
 FN6  plan-2  C3   0.020
 FN6  plan-2  O4   0.020
 FN6  plan-2  O5   0.020
 FN6  plan-3  C14  0.020
 FN6  plan-3  C15  0.020
 FN6  plan-3  O16  0.020
 FN6  plan-3  O17  0.020

