# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 08:11:50 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  20  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  -0.443   2.4458  -1.3984  -0.2261
 URQ  C4   C  C     0   0.562   2.3392  -0.2494   0.1271
 URQ  O42  O  OH1   0  -0.594   3.3855   0.5193   0.4087
 URQ  C5   C  CH1   0  -0.387   1.0324   0.4914   0.2702
 URQ  C7   C  CH3   0  -0.659   0.8544   1.4436  -0.9160
 URQ  C6   C  CH2   0  -0.256  -0.1265  -0.5014   0.3998
 URQ  N1   N  NH1   0  -0.655  -1.3848   0.1505   0.6515
 URQ  C2   C  C     0   0.659  -2.3648   0.2793  -0.2783
 URQ  O2   O  O     0  -0.541  -2.2757  -0.1716  -1.4152
 URQ  N3   N  NH2   0  -0.841  -3.4562   0.9874   0.1399
 URQ  H1   H  HOH1  0   0.479   4.2069   0.0243   0.2691
 URQ  H2   H  HCH3  0   0.248  -0.0665   2.0138  -0.8042
 URQ  H3   H  HCH3  0   0.246   1.6734   2.1587  -0.9821
 URQ  H4   H  HCH2  0   0.249  -0.2198  -1.0927  -0.5090
 URQ  H5   H  HNH2  0   0.390  -3.6313   1.0931   1.1259
 URQ  H6   H  HNH2  0   0.392  -4.2885   0.8803  -0.4158
 URQ  H7   H  HCH1  0   0.272   1.0876   1.0918   1.1846
 URQ  H8   H  HCH3  0   0.233   0.7993   0.8954  -1.8570
 URQ  H9   H  HCH2  0   0.254   0.0744  -1.1979   1.2168
 URQ  H10  H  HNH1  0   0.393  -1.5107   0.5742   1.5565

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  1.531  0.020  1.531
 URQ  C5   C6   single  1.531  0.020  1.531
 URQ  C5   C4   single  1.509  0.020  1.509
 URQ  C6   N1   single  1.439  0.020  1.439
 URQ  O41  C4   double  1.207  0.020  1.207
 URQ  N1   C2   single  1.357  0.020  1.357
 URQ  C4   O42  single  1.329  0.020  1.329
 URQ  C2   N3   single  1.367  0.020  1.367
 URQ  C2   O2   double  1.226  0.020  1.226
 URQ  O42  H1   single  0.850  0.020  0.980
 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  112.20  3.000
 URQ  O42  C4   O41  122.92  3.000
 URQ  C5   C4   O41  124.86  3.000
 URQ  H1   O42  C4   109.96  3.000
 URQ  H7   C5   C6   108.84  3.000
 URQ  H7   C5   C7   108.16  3.000
 URQ  C6   C5   C7   112.38  3.000
 URQ  H7   C5   C4   107.73  3.000
 URQ  C6   C5   C4   110.19  3.000
 URQ  C7   C5   C4   109.41  3.000
 URQ  H8   C7   H3   108.40  3.000
 URQ  H8   C7   H2   108.00  3.000
 URQ  H3   C7   H2   107.36  3.000
 URQ  H8   C7   C5   111.21  3.000
 URQ  H3   C7   C5   111.58  3.000
 URQ  H2   C7   C5   110.14  3.000
 URQ  H9   C6   H4   107.09  3.000
 URQ  H9   C6   N1   108.59  3.000
 URQ  H4   C6   N1   108.49  3.000
 URQ  H9   C6   C5   109.73  3.000
 URQ  H4   C6   C5   110.27  3.000
 URQ  N1   C6   C5   112.50  3.000
 URQ  H10  N1   C2   119.04  3.000
 URQ  H10  N1   C6   117.19  3.000
 URQ  C2   N1   C6   123.68  3.000
 URQ  N3   C2   O2   122.16  3.000
 URQ  O2   C2   N1   123.22  3.000
 URQ  N3   C2   N1   114.60  3.000
 URQ  H6   N3   H5   114.08  3.000
 URQ  H6   N3   C2   115.87  3.000
 URQ  H5   N3   C2   119.54  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
 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  CONST_06  H1   O42  C4  O41    0.00   0.0  0
 URQ  Var_01    C2   N1   C6  C5   106.21  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
 URQ  plan-2  H1   0.020

