# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 04:51:43 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: (2~{S})-2-[[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)C[C@H](N)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
 FWO  FWO  '(2~{S})-2-[[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid'  ligand  33  17  .  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_FWO
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
 FWO  C10  C  CH1    0  -0.179  22.2955  -18.4750  -62.9090
 FWO  C13  C  CH2    0  -0.565  18.5090  -18.4588  -62.6275
 FWO  C15  C  C      0   0.411  23.1084  -17.2932  -62.3276
 FWO  C17  C  C      0   0.387  16.8597  -17.2546  -61.1761
 FWO  O01  O  OC    -1  -0.594  24.2281  -17.5677  -61.8589
 FWO  O02  O  O      0  -0.514  20.0810  -20.2675  -62.8677
 FWO  O03  O  O      0  -0.598  22.5809  -16.1648  -62.4099
 FWO  O04  O  O      0  -0.597  16.0607  -17.8725  -60.4462
 FWO  O05  O  OC    -1  -0.614  16.6177  -16.2520  -61.8790
 FWO  N06  N  NH1    0  -0.626  20.8852  -18.1583  -62.8285
 FWO  N07  N  NH2    0  -0.783  18.6922  -18.7367  -60.2131
 FWO  C08  C  CH2    0  -0.403  22.6912  -18.7497  -64.3696
 FWO  C09  C  CH1    0  -0.228  24.1278  -19.2060  -64.6287
 FWO  C11  C  CH3    0  -0.648  24.3311  -19.4216  -66.1257
 FWO  C12  C  CH3    0  -0.660  24.4750  -20.4752  -63.8566
 FWO  C14  C  C      0   0.524  19.8929  -19.0569  -62.7864
 FWO  C16  C  CH1    0  -0.217  18.3108  -17.7988  -61.2555
 FWO  H1   H  HCH1   0   0.222  22.4845  -19.3665  -62.3075
 FWO  H2   H  HCH2   0   0.250  18.3268  -17.7215  -63.4124
 FWO  H3   H  HCH2   0   0.237  17.7780  -19.2607  -62.7561
 FWO  H6   H  HNH1   0   0.379  20.6793  -17.1721  -62.7631
 FWO  H10  H  HCH2   0   0.211  22.4920  -17.8414  -64.9488
 FWO  H11  H  HCH2   0   0.214  22.0154  -19.5174  -64.7618
 FWO  H12  H  HCH1   0   0.213  24.8117  -18.4158  -64.3072
 FWO  H13  H  HCH3   0   0.221  25.3614  -19.7048  -66.3481
 FWO  H14  H  HCH3   0   0.209  23.6825  -20.2187  -66.4982
 FWO  H15  H  HCH3   0   0.220  24.1044  -18.5184  -66.6955
 FWO  H16  H  HCH3   0   0.225  24.4522  -20.3102  -62.7798
 FWO  H17  H  HCH3   0   0.207  23.7717  -21.2792  -64.0886
 FWO  H18  H  HCH3   0   0.220  25.4756  -20.8296  -64.1122
 FWO  H19  H  HCH1   0   0.217  18.9883  -16.9407  -61.1920
 FWO  H7   H  HNH2   0   0.336  18.6869  -18.2516  -59.3237
 FWO  H8   H  HNH2   0   0.324  17.9533  -19.4264  -60.1284

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
 FWO  C11  C09  single  1.526  0.020  1.526
 FWO  C09  C08  single  1.529  0.020  1.529
 FWO  C09  C12  single  1.526  0.020  1.526
 FWO  C08  C10  single  1.538  0.020  1.538
 FWO  O03  C15  deloc   1.248  0.020  1.248
 FWO  C10  N06  single  1.448  0.020  1.448
 FWO  C10  C15  single  1.548  0.020  1.548
 FWO  N06  C14  single  1.339  0.020  1.339
 FWO  C15  O01  deloc   1.244  0.020  1.244
 FWO  O04  C17  deloc   1.246  0.020  1.246
 FWO  C13  C14  single  1.516  0.020  1.516
 FWO  C13  C16  single  1.535  0.020  1.535
 FWO  C14  O02  double  1.228  0.020  1.228
 FWO  C17  O05  deloc   1.248  0.020  1.248
 FWO  C17  C16  single  1.552  0.020  1.552
 FWO  C16  N07  single  1.453  0.020  1.453
 FWO  C10  H1   single  0.970  0.020  1.090
 FWO  C13  H2   single  0.970  0.020  1.090
 FWO  C13  H3   single  0.970  0.020  1.090
 FWO  N06  H6   single  0.860  0.020  1.020
 FWO  N07  H7   single  0.890  0.020  1.040
 FWO  N07  H8   single  0.890  0.020  1.040
 FWO  C08  H10  single  0.970  0.020  1.090
 FWO  C08  H11  single  0.970  0.020  1.090
 FWO  C09  H12  single  0.970  0.020  1.090
 FWO  C11  H13  single  0.970  0.020  1.090
 FWO  C11  H14  single  0.970  0.020  1.090
 FWO  C11  H15  single  0.970  0.020  1.090
 FWO  C12  H16  single  0.970  0.020  1.090
 FWO  C12  H17  single  0.970  0.020  1.090
 FWO  C12  H18  single  0.970  0.020  1.090
 FWO  C16  H19  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
 FWO  H1   C10  C08  109.44  3.000
 FWO  H1   C10  N06  108.46  3.000
 FWO  C08  C10  N06  110.03  3.000
 FWO  H1   C10  C15  109.00  3.000
 FWO  N06  C10  C15  108.89  3.000
 FWO  C08  C10  C15  110.98  3.000
 FWO  H3   C13  H2   107.41  3.000
 FWO  H3   C13  C16  109.52  3.000
 FWO  H2   C13  C16  109.30  3.000
 FWO  H3   C13  C14  107.99  3.000
 FWO  H2   C13  C14  110.08  3.000
 FWO  C16  C13  C14  112.40  3.000
 FWO  O03  C15  O01  127.18  3.000
 FWO  O01  C15  C10  116.47  3.000
 FWO  O03  C15  C10  116.33  3.000
 FWO  C16  C17  O05  115.73  3.000
 FWO  C16  C17  O04  117.10  3.000
 FWO  O05  C17  O04  127.15  3.000
 FWO  H6   N06  C14  120.15  3.000
 FWO  H6   N06  C10  114.58  3.000
 FWO  C14  N06  C10  125.22  3.000
 FWO  H8   N07  H7   104.39  3.000
 FWO  H8   N07  C16  107.91  3.000
 FWO  H7   N07  C16  108.62  3.000
 FWO  H11  C08  H10  106.23  3.000
 FWO  H11  C08  C09  108.05  3.000
 FWO  H10  C08  C09  109.19  3.000
 FWO  H11  C08  C10  107.85  3.000
 FWO  H10  C08  C10  107.89  3.000
 FWO  C09  C08  C10  117.12  3.000
 FWO  H12  C09  C12  108.06  3.000
 FWO  H12  C09  C11  107.89  3.000
 FWO  C12  C09  C11  110.41  3.000
 FWO  H12  C09  C08  108.79  3.000
 FWO  C12  C09  C08  112.10  3.000
 FWO  C11  C09  C08  109.48  3.000
 FWO  H15  C11  H14  107.59  3.000
 FWO  H15  C11  H13  107.71  3.000
 FWO  H14  C11  H13  107.54  3.000
 FWO  H15  C11  C09  111.57  3.000
 FWO  H14  C11  C09  111.00  3.000
 FWO  H13  C11  C09  111.24  3.000
 FWO  H18  C12  H17  107.53  3.000
 FWO  H18  C12  H16  107.44  3.000
 FWO  H17  C12  H16  107.92  3.000
 FWO  H18  C12  C09  111.11  3.000
 FWO  H17  C12  C09  110.98  3.000
 FWO  H16  C12  C09  111.68  3.000
 FWO  N06  C14  O02  123.09  3.000
 FWO  O02  C14  C13  122.40  3.000
 FWO  N06  C14  C13  114.51  3.000
 FWO  H19  C16  N07  107.56  3.000
 FWO  H19  C16  C17  107.50  3.000
 FWO  N07  C16  C17  115.79  3.000
 FWO  H19  C16  C13  107.98  3.000
 FWO  N07  C16  C13  109.25  3.000
 FWO  C17  C16  C13  108.49  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
 FWO  CONST_01  C13  C14  N06  C10   180.00   0.0  0
 FWO  CONST_02  O02  C14  N06  C10     0.00   0.0  0
 FWO  CONST_03  H6   N06  C14  C13     0.00   0.0  0
 FWO  Var_01    C11  C09  C08  C10  -179.78  30.0  1
 FWO  Var_02    C16  C13  C14  O02   112.49  30.0  1
 FWO  Var_03    H13  C11  C09  C08   177.43  30.0  3
 FWO  Var_04    H16  C12  C09  C08   -64.46  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
 FWO  chir_01  C10  C08  N06  C15  positiv
 FWO  chir_02  C16  N07  C13  C17  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
 FWO  plan-1  C10  0.020
 FWO  plan-1  C13  0.020
 FWO  plan-1  O02  0.020
 FWO  plan-1  N06  0.020
 FWO  plan-1  C14  0.020
 FWO  plan-1  H6   0.020
 FWO  plan-2  C10  0.020
 FWO  plan-2  C15  0.020
 FWO  plan-2  O01  0.020
 FWO  plan-2  O03  0.020
 FWO  plan-3  C17  0.020
 FWO  plan-3  O04  0.020
 FWO  plan-3  O05  0.020
 FWO  plan-3  C16  0.020

