# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 02:27:32 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2S)-2-ammonio-3-(5-tert-butyl-3-oxidoisoxazol-4-yl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])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
 CE2  CE2  (2S)-2-ammonio-3-(5-tert-butyl-3-oxidoisoxazol-4-yl)propanoate  ligand  31  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CE2
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
 CE2  C12   C  CH3    0  -0.635  -1.0629   2.4007  -0.9462
 CE2  C7    C  CT     0  -0.234  -1.9971   1.6236  -0.0080
 CE2  C5    C  CR5    0   0.481  -1.6225   0.1635  -0.0374
 CE2  C3    C  CR5    0  -0.257  -0.4689  -0.4982   0.2139
 CE2  C2    C  CR5    0   0.389  -0.7987  -1.8899  -0.0151
 CE2  O4    O  OC    -1  -0.648   0.0121  -2.8759   0.0708
 CE2  N1    N  N      0  -0.298  -2.0691  -2.0046  -0.3595
 CE2  O8    O  O      0  -0.384  -2.5774  -0.7123  -0.3665
 CE2  C6    C  CH2    0  -0.567   0.8732  -0.0093   0.6509
 CE2  C11   C  CH1    0  -0.212   1.9785  -0.2227  -0.3864
 CE2  C25   C  C      0   0.436   3.2882   0.4729   0.0601
 CE2  O28   O  OC    -1  -0.587   3.2547   1.7121   0.0558
 CE2  O27   O  O      0  -0.590   4.2237  -0.2744   0.4048
 CE2  N24   N  NT3    1  -0.845   2.2225  -1.6766  -0.5760
 CE2  C13   C  CH3    0  -0.635  -1.8465   2.1537   1.4249
 CE2  C14   C  CH3    0  -0.638  -3.4418   1.8454  -0.4641
 CE2  H121  H  HCH3   0   0.232  -0.0130   2.2902  -0.6719
 CE2  H122  H  HCH3   0   0.232  -1.1745   2.0668  -1.9789
 CE2  H123  H  HCH3   0   0.232  -1.3027   3.4651  -0.9107
 CE2  H61   H  HCH2   0   0.263   0.8450   1.0543   0.8794
 CE2  H62   H  HCH2   0   0.260   1.1683  -0.5081   1.5813
 CE2  H11   H  HCH1   0   0.281   1.6548   0.1845  -1.3451
 CE2  H241  H  HNT3   0   0.468   1.3575  -2.2804  -0.3097
 CE2  H242  H  HNT3   0   0.439   2.4898  -1.8866  -1.5341
 CE2  H243  H  HNT3   0   0.424   3.0247  -1.9262   0.0091
 CE2  H131  H  HCH3   0   0.231  -2.1184   3.2104   1.4643
 CE2  H132  H  HCH3   0   0.233  -2.4942   1.6137   2.1169
 CE2  H133  H  HCH3   0   0.234  -0.8228   2.0639   1.7890
 CE2  H141  H  HCH3   0   0.232  -3.6039   1.5166  -1.4912
 CE2  H142  H  HCH3   0   0.232  -4.1616   1.3328   0.1746
 CE2  H143  H  HCH3   0   0.231  -3.6662   2.9127  -0.4220

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
 CE2  C12  C7    single    1.535  0.020  1.535
 CE2  C12  H121  single    0.970  0.020  1.090
 CE2  C12  H122  single    0.970  0.020  1.090
 CE2  C12  H123  single    0.970  0.020  1.090
 CE2  C7   C5    single    1.508  0.020  1.508
 CE2  C7   C13   single    1.535  0.020  1.535
 CE2  C7   C14   single    1.531  0.020  1.531
 CE2  C5   C3    aromatic  1.353  0.020  1.353
 CE2  C5   O8    aromatic  1.337  0.020  1.337
 CE2  C3   C2    aromatic  1.449  0.020  1.449
 CE2  C3   C6    single    1.494  0.020  1.494
 CE2  C2   O4    single    1.279  0.020  1.279
 CE2  C2   N1    aromatic  1.321  0.020  1.321
 CE2  N1   O8    aromatic  1.389  0.020  1.389
 CE2  C6   C11   single    1.531  0.020  1.531
 CE2  C6   H61   single    0.970  0.020  1.090
 CE2  C6   H62   single    0.970  0.020  1.090
 CE2  C11  C25   single    1.549  0.020  1.549
 CE2  C11  N24   single    1.486  0.020  1.486
 CE2  C11  H11   single    0.970  0.020  1.090
 CE2  C25  O28   deloc     1.240  0.020  1.240
 CE2  C25  O27   deloc     1.246  0.020  1.246
 CE2  N24  H241  single    0.890  0.020  1.040
 CE2  N24  H242  single    0.890  0.020  1.040
 CE2  N24  H243  single    0.890  0.020  1.040
 CE2  C13  H131  single    0.970  0.020  1.090
 CE2  C13  H132  single    0.970  0.020  1.090
 CE2  C13  H133  single    0.970  0.020  1.090
 CE2  C14  H141  single    0.970  0.020  1.090
 CE2  C14  H142  single    0.970  0.020  1.090
 CE2  C14  H143  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
 CE2  H123  C12  H122  107.86  3.000
 CE2  H123  C12  H121  107.58  3.000
 CE2  H122  C12  H121  107.79  3.000
 CE2  H123  C12  C7    109.88  3.000
 CE2  H122  C12  C7    111.18  3.000
 CE2  H121  C12  C7    112.38  3.000
 CE2  C14   C7   C13   108.70  3.000
 CE2  C14   C7   C5    111.65  3.000
 CE2  C13   C7   C5    109.16  3.000
 CE2  C14   C7   C12   108.59  3.000
 CE2  C13   C7   C12   109.62  3.000
 CE2  C5    C7   C12   109.09  3.000
 CE2  O8    C5   C3    109.53  3.000
 CE2  O8    C5   C7    117.50  3.000
 CE2  C3    C5   C7    132.97  3.000
 CE2  C6    C3   C2    124.42  3.000
 CE2  C6    C3   C5    131.31  3.000
 CE2  C2    C3   C5    104.25  3.000
 CE2  N1    C2   O4    124.05  3.000
 CE2  N1    C2   C3    110.09  3.000
 CE2  O4    C2   C3    125.84  3.000
 CE2  O8    N1   C2    105.81  3.000
 CE2  N1    O8   C5    110.30  3.000
 CE2  H62   C6   H61   105.88  3.000
 CE2  H62   C6   C11   108.50  3.000
 CE2  H61   C6   C11   107.29  3.000
 CE2  H62   C6   C3    109.95  3.000
 CE2  H61   C6   C3    110.98  3.000
 CE2  C11   C6   C3    113.88  3.000
 CE2  H11   C11  N24   107.56  3.000
 CE2  H11   C11  C25   109.67  3.000
 CE2  N24   C11  C25   109.72  3.000
 CE2  H11   C11  C6    109.22  3.000
 CE2  N24   C11  C6    109.96  3.000
 CE2  C25   C11  C6    110.65  3.000
 CE2  O27   C25  O28   128.37  3.000
 CE2  O27   C25  C11   116.44  3.000
 CE2  O28   C25  C11   115.16  3.000
 CE2  H243  N24  H242  106.39  3.000
 CE2  H243  N24  H241  110.35  3.000
 CE2  H242  N24  H241  108.97  3.000
 CE2  H243  N24  C11   107.11  3.000
 CE2  H242  N24  C11   111.43  3.000
 CE2  H241  N24  C11   112.41  3.000
 CE2  H133  C13  H132  107.75  3.000
 CE2  H133  C13  H131  107.55  3.000
 CE2  H132  C13  H131  107.96  3.000
 CE2  H133  C13  C7    112.05  3.000
 CE2  H132  C13  C7    111.28  3.000
 CE2  H131  C13  C7    110.08  3.000
 CE2  H143  C14  H142  107.53  3.000
 CE2  H143  C14  H141  107.50  3.000
 CE2  H142  C14  H141  108.17  3.000
 CE2  H143  C14  C7    108.91  3.000
 CE2  H142  C14  C7    112.35  3.000
 CE2  H141  C14  C7    112.16  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
 CE2  CONST_01  N1    C2   C3  C5      0.00   0.0  0
 CE2  CONST_02  C2    N1   O8  C5      0.00   0.0  0
 CE2  CONST_03  N1    O8   C5  C3      0.00   0.0  0
 CE2  CONST_04  O8    N1   C2  C3      0.00   0.0  0
 CE2  CONST_05  O8    C5   C3  C2      0.00   0.0  0
 CE2  CONST_06  C2    C3   C5  C7    180.00   0.0  0
 CE2  CONST_07  N1    O8   C5  C7    180.00   0.0  0
 CE2  CONST_08  O4    C2   C3  C5    180.00   0.0  0
 CE2  CONST_09  O8    N1   C2  O4    180.00   0.0  0
 CE2  CONST_10  C6    C3   C2  N1    180.00   0.0  0
 CE2  CONST_11  C6    C3   C5  O8    180.00   0.0  0
 CE2  Var_01    C3    C5   C7  C12    56.59  30.0  2
 CE2  Var_02    C11   C6   C3  C5   -115.03  30.0  2
 CE2  Var_03    H121  C12  C7  C5    -58.47  30.0  3
 CE2  Var_04    H131  C13  C7  C5   -179.76  30.0  3
 CE2  Var_05    H141  C14  C7  C5    -61.37  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
 CE2  chir_01  C11  C6  C25  N24  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
 CE2  plan-1  C7   0.020
 CE2  plan-1  C5   0.020
 CE2  plan-1  C3   0.020
 CE2  plan-1  C2   0.020
 CE2  plan-1  O4   0.020
 CE2  plan-1  N1   0.020
 CE2  plan-1  O8   0.020
 CE2  plan-1  C6   0.020
 CE2  plan-2  C11  0.020
 CE2  plan-2  C25  0.020
 CE2  plan-2  O28  0.020
 CE2  plan-2  O27  0.020

