# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 22:38:47 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: N-carbamoyl-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)N[C@@H](CC(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
 NCD  NCD  'N-carbamoyl-L-aspartic acid'  ligand  18  12  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NCD
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
 NCD  C6   C  CH1    0  -0.166  -0.4664  -0.3079  -0.0228
 NCD  C61  C  C      0   0.403  -1.5255  -0.1217  -1.1342
 NCD  O61  O  OC    -1  -0.607  -1.3754   0.8239  -1.9288
 NCD  O62  O  O      0  -0.625  -2.4722  -0.9362  -1.1078
 NCD  N1   N  NH1    0  -0.643   0.7762   0.3803  -0.2949
 NCD  C2   C  C      0   0.657   1.5264   0.0417  -1.3715
 NCD  O2   O  O      0  -0.552   1.3716  -1.0069  -1.9907
 NCD  N3   N  NH2    0  -0.848   2.4833   0.9558  -1.7230
 NCD  C5   C  CH2    0  -0.597  -1.0138   0.1889   1.3104
 NCD  C4   C  C      0   0.408  -0.0949  -0.0978   2.5124
 NCD  O4   O  O      0  -0.615   0.4023  -1.2399   2.5777
 NCD  O5   O  OC    -1  -0.621   0.0537   0.8215   3.3435
 NCD  H61  H  HCH1   0   0.218  -0.2559  -1.3738   0.0810
 NCD  H11  H  HNH1   0   0.373   0.8235   1.3405   0.0100
 NCD  H31  H  HNH2   0   0.386   3.2273   0.6120  -2.3070
 NCD  H32  H  HNH2   0   0.386   2.7797   1.6381  -1.0439
 NCD  H51  H  HCH2   0   0.205  -1.2339   1.2598   1.2444
 NCD  H52  H  HCH2   0   0.238  -1.9717  -0.3091   1.4892

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
 NCD  C6   C61  single  1.546  0.020  1.546
 NCD  C6   N1   single  1.446  0.020  1.446
 NCD  C6   C5   single  1.524  0.020  1.524
 NCD  C6   H61  single  0.970  0.020  1.090
 NCD  C61  O61  deloc   1.244  0.020  1.244
 NCD  C61  O62  deloc   1.249  0.020  1.249
 NCD  N1   C2   single  1.355  0.020  1.355
 NCD  N1   H11  single  0.890  0.020  1.040
 NCD  C2   O2   double  1.228  0.020  1.228
 NCD  C2   N3   single  1.369  0.020  1.369
 NCD  N3   H31  single  0.890  0.020  1.040
 NCD  N3   H32  single  0.890  0.020  1.040
 NCD  C5   C4   single  1.540  0.020  1.540
 NCD  C5   H51  single  0.970  0.020  1.090
 NCD  C5   H52  single  0.970  0.020  1.090
 NCD  C4   O4   deloc   1.247  0.020  1.247
 NCD  C4   O5   deloc   1.248  0.020  1.248

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
 NCD  H61  C6   C5   107.72  3.000
 NCD  H61  C6   N1   108.47  3.000
 NCD  C5   C6   N1   108.54  3.000
 NCD  H61  C6   C61  108.55  3.000
 NCD  C5   C6   C61  110.08  3.000
 NCD  N1   C6   C61  113.32  3.000
 NCD  O62  C61  O61  126.90  3.000
 NCD  O62  C61  C6   115.17  3.000
 NCD  O61  C61  C6   117.90  3.000
 NCD  H11  N1   C2   116.87  3.000
 NCD  H11  N1   C6   115.88  3.000
 NCD  C2   N1   C6   120.41  3.000
 NCD  N3   C2   O2   121.93  3.000
 NCD  N3   C2   N1   115.09  3.000
 NCD  O2   C2   N1   122.98  3.000
 NCD  H32  N3   H31  113.90  3.000
 NCD  H32  N3   C2   119.00  3.000
 NCD  H31  N3   C2   115.95  3.000
 NCD  H52  C5   H51  106.20  3.000
 NCD  H52  C5   C4   108.06  3.000
 NCD  H51  C5   C4   110.43  3.000
 NCD  H52  C5   C6   107.99  3.000
 NCD  H51  C5   C6   109.76  3.000
 NCD  C4   C5   C6   114.06  3.000
 NCD  O5   C4   O4   126.30  3.000
 NCD  O5   C4   C5   116.98  3.000
 NCD  O4   C4   C5   116.69  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
 NCD  CONST_03  H11  N1  C2  O2  180.00   0.0  0
 NCD  Var_01    O4   C4  C5  C6  -44.79  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
 NCD  chir_01  C6  C61  N1  C5  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
 NCD  plan-1  C6   0.020
 NCD  plan-1  N1   0.020
 NCD  plan-1  C2   0.020
 NCD  plan-1  O2   0.020
 NCD  plan-1  N3   0.020
 NCD  plan-1  H11  0.020
 NCD  plan-1  H31  0.020
 NCD  plan-1  H32  0.020
 NCD  plan-2  C6   0.020
 NCD  plan-2  C61  0.020
 NCD  plan-2  O61  0.020
 NCD  plan-2  O62  0.020
 NCD  plan-3  C5   0.020
 NCD  plan-3  C4   0.020
 NCD  plan-3  O4   0.020
 NCD  plan-3  O5   0.020

