# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 14:18:46 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  20  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 GRAND
;

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  -0.159  -0.4275  -0.2884  -0.0453
 NCD  C61   C  C     0   0.538  -1.5359  -0.1553  -1.0824
 NCD  O61   O  OH1   0  -0.581  -1.4471   0.9536  -1.7962
 NCD  O62   O  O     0  -0.440  -2.4205  -0.9653  -1.1973
 NCD  N1    N  NH1   0  -0.661   0.7705   0.4272  -0.3754
 NCD  C2    C  C     0   0.683   1.4876   0.0673  -1.4778
 NCD  O2    O  O     0  -0.535   1.1944  -0.9223  -2.1389
 NCD  N3    N  NH2   0  -0.842   2.5198   0.8918  -1.7888
 NCD  C5    C  CH2   0  -0.623  -0.9601   0.1908   1.3006
 NCD  C4    C  C     0   0.562  -0.0498  -0.1870   2.4428
 NCD  O4    O  O     0  -0.433   0.7516  -1.0851   2.4150
 NCD  O5    O  OH1   0  -0.589  -0.2679   0.5713   3.5079
 NCD  H61   H  HCH1  0   0.297  -0.2100  -1.3554   0.0300
 NCD  H611  H  HOH1  0   0.486  -2.1873   1.0091  -2.4194
 NCD  H11   H  HNH1  0   0.400   0.8898   1.3543   0.0029
 NCD  H31   H  HNH2  0   0.399   3.1923   0.5487  -2.4538
 NCD  H32   H  HNH2  0   0.398   2.8868   1.5271  -1.0996
 NCD  H51   H  HCH2  0   0.296  -1.1354   1.2692   1.2956
 NCD  H52   H  HCH2  0   0.323  -1.9306  -0.2730   1.5011
 NCD  HO51  H  HOH1  0   0.484   0.2944   0.2830   4.2429

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  1.524  0.020  1.524
 NCD  C6   N1    single  1.434  0.020  1.434
 NCD  C6   C5    single  1.525  0.020  1.525
 NCD  C6   H61   single  0.970  0.020  1.090
 NCD  C61  O61   single  1.322  0.020  1.322
 NCD  C61  O62   double  1.205  0.020  1.205
 NCD  O61  H611  single  0.850  0.020  0.980
 NCD  N1   C2    single  1.363  0.020  1.363
 NCD  N1   H11   single  0.890  0.020  1.040
 NCD  C2   O2    double  1.226  0.020  1.226
 NCD  C2   N3    single  1.357  0.020  1.357
 NCD  N3   H31   single  0.890  0.020  1.040
 NCD  N3   H32   single  0.890  0.020  1.040
 NCD  C5   C4    single  1.509  0.020  1.509
 NCD  C5   H51   single  0.970  0.020  1.090
 NCD  C5   H52   single  0.970  0.020  1.090
 NCD  C4   O4    double  1.204  0.020  1.204
 NCD  C4   O5    single  1.326  0.020  1.326
 NCD  O5   HO51  single  0.850  0.020  0.980

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   108.42  3.000
 NCD  H61   C6   N1   109.71  3.000
 NCD  C5    C6   N1   109.77  3.000
 NCD  H61   C6   C61  106.10  3.000
 NCD  C5    C6   C61  108.61  3.000
 NCD  N1    C6   C61  114.04  3.000
 NCD  O62   C61  O61  124.18  3.000
 NCD  O62   C61  C6   122.70  3.000
 NCD  O61   C61  C6   113.07  3.000
 NCD  H611  O61  C61  110.12  3.000
 NCD  H11   N1   C2   118.94  3.000
 NCD  H11   N1   C6   118.12  3.000
 NCD  C2    N1   C6   119.59  3.000
 NCD  N3    C2   O2   123.29  3.000
 NCD  N3    C2   N1   115.14  3.000
 NCD  O2    C2   N1   121.56  3.000
 NCD  H32   N3   H31  115.10  3.000
 NCD  H32   N3   C2   120.25  3.000
 NCD  H31   N3   C2   116.91  3.000
 NCD  H52   C5   H51  106.08  3.000
 NCD  H52   C5   C4   106.88  3.000
 NCD  H51   C5   C4   110.33  3.000
 NCD  H52   C5   C6   109.77  3.000
 NCD  H51   C5   C6   111.24  3.000
 NCD  C4    C5   C6   112.26  3.000
 NCD  O5    C4   O4   123.70  3.000
 NCD  O5    C4   C5   111.45  3.000
 NCD  O4    C4   C5   124.82  3.000
 NCD  HO51  O5   C4   110.10  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_01  O2    C2   N1   C6    0.00   0.0  0
 NCD  CONST_02  N3    C2   N1   C6  180.00   0.0  0
 NCD  CONST_04  H31   N3   C2   O2    0.00   0.0  0
 NCD  CONST_06  H611  O61  C61  C6  180.00   0.0  0
 NCD  CONST_07  HO51  O5   C4   C5  180.00   0.0  0
 NCD  Var_01    O4    C4   C5   C6  -22.17  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-2  H611  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
 NCD  plan-3  HO51  0.020

