# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:04:38 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2S)-3-(carbamoylamino)-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CNC(N)=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
 URQ  URQ  '(2S)-3-(carbamoylamino)-2-methylpropanoic acid'  ligand  19  10  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_URQ
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
 URQ  O41  O  O      0  -0.604   2.3546  -1.4557  -0.0768
 URQ  C4   C  C      0   0.431   2.4070  -0.2322   0.1601
 URQ  O42  O  OC    -1  -0.621   3.4424   0.4390   0.3446
 URQ  C5   C  CH1    0  -0.416   1.0743   0.5484   0.2226
 URQ  C7   C  CH3    0  -0.652   1.0502   1.6310  -0.8557
 URQ  C6   C  CH2    0  -0.222  -0.1353  -0.3732   0.1272
 URQ  N1   N  NH1    0  -0.656  -1.3677   0.3616   0.3270
 URQ  C2   C  C      0   0.655  -2.5623  -0.0559  -0.1495
 URQ  O2   O  O      0  -0.551  -2.6885  -1.0392  -0.8750
 URQ  N3   N  NH2    0  -0.844  -3.6286   0.7358   0.1832
 URQ  H2   H  HCH3   0   0.220   0.1503   2.2441  -0.7972
 URQ  H3   H  HCH3   0   0.226   1.9094   2.2926  -0.7579
 URQ  H4   H  HCH2   0   0.223  -0.1653  -0.8426  -0.8559
 URQ  H5   H  HNH2   0   0.387  -3.5615   1.3523   0.9763
 URQ  H6   H  HNH2   0   0.389  -4.5369   0.3201   0.0626
 URQ  H7   H  HCH1   0   0.219   1.0484   1.0514   1.1993
 URQ  H8   H  HCH3   0   0.211   1.0803   1.1872  -1.8540
 URQ  H9   H  HCH2   0   0.220  -0.0462  -1.1792   0.8617
 URQ  H10  H  HNH1   0   0.385  -1.3506   1.1106   1.0004

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
 URQ  C7   C5   single  1.528  0.020  1.528
 URQ  C5   C6   single  1.524  0.020  1.524
 URQ  C5   C4   single  1.546  0.020  1.546
 URQ  C6   N1   single  1.449  0.020  1.449
 URQ  O41  C4   deloc   1.247  0.020  1.247
 URQ  N1   C2   single  1.352  0.020  1.352
 URQ  C4   O42  deloc   1.248  0.020  1.248
 URQ  C2   N3   single  1.369  0.020  1.369
 URQ  C2   O2   double  1.228  0.020  1.228
 URQ  C7   H2   single  0.970  0.020  1.090
 URQ  C7   H3   single  0.970  0.020  1.090
 URQ  C6   H4   single  0.970  0.020  1.090
 URQ  N3   H5   single  0.890  0.020  1.040
 URQ  N3   H6   single  0.890  0.020  1.040
 URQ  C5   H7   single  0.970  0.020  1.090
 URQ  C7   H8   single  0.970  0.020  1.090
 URQ  C6   H9   single  0.970  0.020  1.090
 URQ  N1   H10  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
 URQ  C5   C4  O42  115.97  3.000
 URQ  O42  C4  O41  126.21  3.000
 URQ  C5   C4  O41  117.83  3.000
 URQ  H7   C5  C6   108.29  3.000
 URQ  H7   C5  C7   107.61  3.000
 URQ  C6   C5  C7   111.83  3.000
 URQ  H7   C5  C4   106.70  3.000
 URQ  C6   C5  C4   112.11  3.000
 URQ  C7   C5  C4   110.04  3.000
 URQ  H8   C7  H3   107.88  3.000
 URQ  H8   C7  H2   107.45  3.000
 URQ  H3   C7  H2   107.74  3.000
 URQ  H8   C7  C5   110.89  3.000
 URQ  H3   C7  C5   110.77  3.000
 URQ  H2   C7  C5   111.93  3.000
 URQ  H9   C6  H4   106.89  3.000
 URQ  H9   C6  N1   110.51  3.000
 URQ  H4   C6  N1   108.63  3.000
 URQ  H9   C6  C5   109.81  3.000
 URQ  H4   C6  C5   109.81  3.000
 URQ  N1   C6  C5   111.10  3.000
 URQ  H10  N1  C2   118.70  3.000
 URQ  H10  N1  C6   117.06  3.000
 URQ  C2   N1  C6   123.12  3.000
 URQ  N3   C2  O2   121.76  3.000
 URQ  O2   C2  N1   123.09  3.000
 URQ  N3   C2  N1   115.08  3.000
 URQ  H6   N3  H5   114.05  3.000
 URQ  H6   N3  C2   115.79  3.000
 URQ  H5   N3  C2   119.58  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
 URQ  CONST_01  O2   C2  N1  C6    0.00   0.0  0
 URQ  CONST_02  N3   C2  N1  C6  180.00   0.0  0
 URQ  CONST_03  H10  N1  C2  O2  180.00   0.0  0
 URQ  Var_01    C2   N1  C6  C5  155.94  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
 URQ  chir_01  C5  C7  C6  C4  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
 URQ  plan-1  C6   0.020
 URQ  plan-1  N1   0.020
 URQ  plan-1  C2   0.020
 URQ  plan-1  O2   0.020
 URQ  plan-1  N3   0.020
 URQ  plan-1  H5   0.020
 URQ  plan-1  H6   0.020
 URQ  plan-1  H10  0.020
 URQ  plan-2  O41  0.020
 URQ  plan-2  C4   0.020
 URQ  plan-2  O42  0.020
 URQ  plan-2  C5   0.020

