# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:41:08 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-(carboxycarbonylamino)-2-methyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(NC(=O)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
 UQK  UQK  '2-(carboxycarbonylamino)-2-methyl-propanoic acid'  ligand  19  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UQK
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
 UQK  C     C  C      0   0.429  58.7066  18.0097  12.4338
 UQK  CB    C  CH3    0  -0.647  60.2308  16.6569  13.9055
 UQK  CA    C  CT     0  -0.002  58.7703  16.8617  13.4931
 UQK  C03   C  CH3    0  -0.648  58.2127  15.5813  12.8652
 UQK  C05   C  C      0   0.340  57.7140  16.6167  15.7563
 UQK  C07   C  C      0   0.333  56.7850  17.4053  16.7399
 UQK  N     N  NH1    0  -0.632  57.9641  17.2787  14.6259
 UQK  O06   O  O      0  -0.514  58.1455  15.5030  16.0385
 UQK  O08   O  O      0  -0.587  56.3991  18.5249  16.3525
 UQK  O09   O  OC    -1  -0.578  56.5301  16.8291  17.8053
 UQK  OXT   O  OC    -1  -0.591  58.0247  19.0159  12.7167
 UQK  O     O  O      0  -0.594  59.3513  17.8134  11.3895
 UQK  HB1   H  HCH3   0   0.224  60.3226  15.8684  14.6515
 UQK  HB3   H  HCH3   0   0.219  60.8335  16.3753  13.0433
 UQK  HB2   H  HCH3   0   0.216  60.6501  17.5724  14.3277
 UQK  H031  H  HCH3   0   0.224  58.2531  14.7493  13.5665
 UQK  H032  H  HCH3   0   0.216  57.1730  15.7155  12.5600
 UQK  H033  H  HCH3   0   0.220  58.7904  15.3084  11.9832
 UQK  H     H  HNH1   0   0.372  57.5374  18.1901  14.5242

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
 UQK  O    C     deloc   1.243  0.020  1.243
 UQK  C    OXT   deloc   1.248  0.020  1.248
 UQK  C    CA    single  1.563  0.020  1.563
 UQK  C03  CA    single  1.531  0.020  1.531
 UQK  CA   CB    single  1.531  0.020  1.531
 UQK  CA   N     single  1.452  0.020  1.452
 UQK  N    C05   single  1.334  0.020  1.334
 UQK  C05  O06   double  1.227  0.020  1.227
 UQK  C05  C07   single  1.566  0.020  1.566
 UQK  O08  C07   deloc   1.246  0.020  1.246
 UQK  C07  O09   deloc   1.238  0.020  1.238
 UQK  CB   HB1   single  0.970  0.020  1.090
 UQK  CB   HB3   single  0.970  0.020  1.090
 UQK  CB   HB2   single  0.970  0.020  1.090
 UQK  C03  H031  single  0.970  0.020  1.090
 UQK  C03  H032  single  0.970  0.020  1.090
 UQK  C03  H033  single  0.970  0.020  1.090
 UQK  N    H     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
 UQK  O     C    OXT   126.96  3.000
 UQK  OXT   C    CA    117.43  3.000
 UQK  O     C    CA    115.61  3.000
 UQK  HB2   CB   HB3   108.09  3.000
 UQK  HB2   CB   HB1   108.04  3.000
 UQK  HB3   CB   HB1   107.96  3.000
 UQK  HB2   CB   CA    111.00  3.000
 UQK  HB3   CB   CA    110.43  3.000
 UQK  HB1   CB   CA    111.20  3.000
 UQK  N     CA   C03   110.97  3.000
 UQK  N     CA   CB    110.97  3.000
 UQK  C03   CA   CB    110.24  3.000
 UQK  N     CA   C     107.17  3.000
 UQK  CB    CA   C     108.64  3.000
 UQK  C03   CA   C     108.75  3.000
 UQK  H033  C03  H032  108.03  3.000
 UQK  H033  C03  H031  108.09  3.000
 UQK  H032  C03  H031  108.02  3.000
 UQK  H033  C03  CA    110.39  3.000
 UQK  H032  C03  CA    111.02  3.000
 UQK  H031  C03  CA    111.18  3.000
 UQK  O06   C05  N     125.41  3.000
 UQK  O06   C05  C07   121.40  3.000
 UQK  N     C05  C07   113.18  3.000
 UQK  O09   C07  O08   128.47  3.000
 UQK  O09   C07  C05   115.37  3.000
 UQK  O08   C07  C05   116.16  3.000
 UQK  H     N    C05   116.96  3.000
 UQK  H     N    CA    114.50  3.000
 UQK  C05   N    CA    128.54  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
 UQK  CONST_01  O06   C05  N    CA     0.00   0.0  0
 UQK  CONST_02  C07   C05  N    CA   180.00   0.0  0
 UQK  CONST_03  H     N    C05  C07    0.00   0.0  0
 UQK  Var_01    C05   N    CA   C    179.17  30.0  3
 UQK  Var_02    O     C    CA   CB    59.97  30.0  2
 UQK  Var_03    O08   C07  C05  N      0.25  30.0  2
 UQK  Var_04    H031  C03  CA   C    179.11  30.0  3
 UQK  Var_05    HB1   CB   CA   C    179.54  30.0  3

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
 UQK  plan-1  CA   0.020
 UQK  plan-1  C05  0.020
 UQK  plan-1  C07  0.020
 UQK  plan-1  N    0.020
 UQK  plan-1  O06  0.020
 UQK  plan-1  H    0.020
 UQK  plan-2  C    0.020
 UQK  plan-2  CA   0.020
 UQK  plan-2  OXT  0.020
 UQK  plan-2  O    0.020
 UQK  plan-3  C05  0.020
 UQK  plan-3  C07  0.020
 UQK  plan-3  O08  0.020
 UQK  plan-3  O09  0.020

