# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 04:33:07 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: (Z)-3-(aminocarbonylamino)-2-azanyl-prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)N/C=C(N)/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
 UAL  UAL  '(Z)-3-(aminocarbonylamino)-2-azanyl-prop-2-enoic acid'  peptide  16  10  .  2016-04-26  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UAL
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
 UAL  C     C  C      0   0.390  104.6395  6.9016  24.9796
 UAL  N     N  NH2    0  -0.849  106.8810  6.5809  23.9362
 UAL  O     O  O      0  -0.590  103.6833  6.3956  25.5970
 UAL  C1    C  C      0   0.665  106.6902  2.4463  24.7133
 UAL  N1    N  NH1    0  -0.686  106.7903  3.8018  24.5829
 UAL  N2    N  NH2    0  -0.848  107.8339  1.7641  24.4268
 UAL  O2    O  O      0  -0.527  105.6457  1.8863  25.0211
 UAL  CA    C  C      0  -0.050  105.7843  5.9846  24.5750
 UAL  CB    C  C1     0  -0.043  105.7434  4.6769  24.8655
 UAL  OXT   O  OC    -1  -0.606  104.7705  8.0983  24.6441
 UAL  HN    H  HNH2   0   0.352  107.1726  6.1010  23.0951
 UAL  HN2   H  HNH2   0   0.394  107.8634  0.7967  24.7008
 UAL  HN2A  H  HNH2   0   0.393  108.7246  2.2326  24.4168
 UAL  HB    H  H      0   0.255  104.8823  4.2487  25.3522
 UAL  H5    H  HNH2   0   0.354  106.6511  7.5387  23.7087
 UAL  H6    H  HNH1   0   0.396  107.6863  4.2035  24.3504

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
 UAL  C   O     deloc   1.231  0.020  1.231
 UAL  C   OXT   deloc   1.250  0.020  1.250
 UAL  N   CA    single  1.458  0.019  1.458
 UAL  N   HN    single  0.890  0.020  1.040
 UAL  C1  O2    double  1.224  0.020  1.224
 UAL  N1  C1    single  1.365  0.020  1.365
 UAL  N1  CB    single  1.393  0.020  1.393
 UAL  N2  C1    single  1.362  0.020  1.362
 UAL  N2  HN2   single  0.890  0.020  1.040
 UAL  N2  HN2A  single  0.890  0.020  1.040
 UAL  CA  C     single  1.525  0.021  1.525
 UAL  CA  CB    double  1.521  0.033  1.521
 UAL  CB  HB    single  0.930  0.020  1.080
 UAL  N   H5    single  0.890  0.020  1.040
 UAL  N1  H6    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
 UAL  OXT   C   CA   120.80  1.700
 UAL  CA    C   O    120.80  1.700
 UAL  OXT   C   O    127.05  3.000
 UAL  H5    N   HN   109.14  3.000
 UAL  H5    N   CA   109.12  3.000
 UAL  HN    N   CA   113.74  3.000
 UAL  O2    C1  N2   122.68  3.000
 UAL  N2    C1  N1   114.56  3.000
 UAL  O2    C1  N1   122.72  3.000
 UAL  H6    N1  CB   117.64  3.000
 UAL  H6    N1  C1   118.83  3.000
 UAL  CB    N1  C1   123.30  3.000
 UAL  HN2A  N2  HN2  115.11  3.000
 UAL  HN2A  N2  C1   120.79  3.000
 UAL  HN2   N2  C1   116.68  3.000
 UAL  CB    CA  N    110.40  1.500
 UAL  CB    CA  C    110.50  1.500
 UAL  N     CA  C    111.00  2.800
 UAL  HB    CB  CA   120.66  3.000
 UAL  HB    CB  N1   116.25  3.000
 UAL  CA    CB  N1   123.09  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
 UAL  CONST_01  CB  N1  C1  O2     0.00   0.0  0
 UAL  CONST_02  CB  N1  C1  N2   180.00   0.0  0
 UAL  CONST_03  H6  N1  C1  O2   180.00   0.0  0
 UAL  Var_01    N1  CB  CA  C   -176.57   0.0  2
 UAL  Var_02    O   C   CA  N   -177.10  30.0  2
 UAL  Var_03    CA  CB  N1  C1  -171.11  30.0  2
 UAL  Var_04    HN  N   CA  C   -131.59  30.0  2

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
 UAL  plan-1  C1    0.020
 UAL  plan-1  N1    0.020
 UAL  plan-1  N2    0.020
 UAL  plan-1  O2    0.020
 UAL  plan-1  CB    0.020
 UAL  plan-1  HN2   0.020
 UAL  plan-1  HN2A  0.020
 UAL  plan-1  H6    0.020
 UAL  plan-2  C     0.020
 UAL  plan-2  O     0.020
 UAL  plan-2  CA    0.020
 UAL  plan-2  OXT   0.020
 UAL  plan-3  C     0.020
 UAL  plan-3  N     0.020
 UAL  plan-3  N1    0.020
 UAL  plan-3  CA    0.020
 UAL  plan-3  CB    0.020
 UAL  plan-3  HB    0.020

