# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:43:56 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: 5-[(diaminomethylidene)amino]-2-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(N)=NCCCC(=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
 NWG  NWG  '5-[(diaminomethylidene)amino]-2-oxopentanoic acid'  ligand  23  12  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NWG
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
 NWG  C01  C  C     0   0.300  -21.5499  64.2259  -25.4254
 NWG  C02  C  C     0   0.467  -20.2768  64.5883  -26.2092
 NWG  C05  C  CH2   0  -0.565  -22.8382  64.7447  -25.9840
 NWG  C06  C  CH2   0  -0.456  -23.2081  64.1000  -27.3262
 NWG  C07  C  CH2   0  -0.307  -23.3586  62.5872  -27.2438
 NWG  C09  C  C     0   0.554  -23.8497  60.8027  -28.6642
 NWG  N08  N  N     0  -0.488  -23.8220  62.0744  -28.5072
 NWG  N10  N  NH2   0  -0.833  -23.4900  59.8751  -27.7247
 NWG  N11  N  NH2   0  -0.830  -24.1577  60.2749  -29.8993
 NWG  O03  O  OH1   0  -0.570  -19.2628  63.8231  -25.8706
 NWG  O04  O  O     0  -0.405  -20.2427  65.4831  -27.0115
 NWG  O12  O  O     0  -0.343  -21.4458  63.5745  -24.4187
 NWG  H1   H  HCH2  0   0.284  -22.7556  65.8258  -26.1181
 NWG  H2   H  HCH2  0   0.271  -23.6249  64.5608  -25.2507
 NWG  H3   H  HCH2  0   0.235  -22.4703  64.3529  -28.0899
 NWG  H4   H  HCH2  0   0.246  -24.1534  64.5367  -27.6536
 NWG  H5   H  HCH2  0   0.205  -24.0537  62.3543  -26.4207
 NWG  H6   H  HNH2  0   0.399  -23.5686  60.1365  -26.7564
 NWG  H7   H  HNH2  0   0.390  -23.7129  58.9089  -27.8964
 NWG  H8   H  HNH2  0   0.380  -24.6789  59.4110  -29.9003
 NWG  H9   H  HOH1  0   0.492  -18.4675  64.0782  -26.3640
 NWG  H10  H  HCH2  0   0.199  -22.3948  62.1412  -26.9490
 NWG  H11  H  HNH2  0   0.375  -24.5510  60.9542  -30.5307

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
 NWG  N11  C09  single  1.378  0.020  1.378
 NWG  C09  N08  double  1.282  0.020  1.282
 NWG  C09  N10  single  1.368  0.020  1.368
 NWG  N08  C07  single  1.440  0.020  1.440
 NWG  C06  C07  single  1.522  0.020  1.522
 NWG  C06  C05  single  1.534  0.020  1.534
 NWG  O04  C02  double  1.202  0.020  1.202
 NWG  C05  C01  single  1.497  0.020  1.497
 NWG  C02  C01  single  1.538  0.020  1.538
 NWG  C02  O03  single  1.315  0.020  1.315
 NWG  C01  O12  double  1.204  0.020  1.204
 NWG  C05  H1   single  0.970  0.020  1.090
 NWG  C05  H2   single  0.970  0.020  1.090
 NWG  C06  H3   single  0.970  0.020  1.090
 NWG  C06  H4   single  0.970  0.020  1.090
 NWG  C07  H5   single  0.970  0.020  1.090
 NWG  N10  H6   single  0.890  0.020  1.040
 NWG  N10  H7   single  0.890  0.020  1.040
 NWG  N11  H8   single  0.890  0.020  1.040
 NWG  O03  H9   single  0.850  0.020  0.980
 NWG  C07  H10  single  0.970  0.020  1.090
 NWG  N11  H11  single  0.890  0.020  1.040

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
 NWG  O12  C01  C05  125.04  3.000
 NWG  O12  C01  C02  118.82  3.000
 NWG  C05  C01  C02  116.13  3.000
 NWG  O04  C02  O03  125.68  3.000
 NWG  O03  C02  C01  111.71  3.000
 NWG  O04  C02  C01  122.60  3.000
 NWG  H2   C05  H1   107.68  3.000
 NWG  H2   C05  C06  110.08  3.000
 NWG  H1   C05  C06  109.07  3.000
 NWG  H2   C05  C01  108.14  3.000
 NWG  H1   C05  C01  108.89  3.000
 NWG  C06  C05  C01  112.85  3.000
 NWG  H4   C06  H3   106.42  3.000
 NWG  H4   C06  C07  109.16  3.000
 NWG  H3   C06  C07  109.57  3.000
 NWG  H4   C06  C05  107.64  3.000
 NWG  H3   C06  C05  110.59  3.000
 NWG  C07  C06  C05  113.20  3.000
 NWG  H10  C07  H5   105.44  3.000
 NWG  H10  C07  N08  111.83  3.000
 NWG  H5   C07  N08  112.14  3.000
 NWG  H10  C07  C06  109.28  3.000
 NWG  H5   C07  C06  108.23  3.000
 NWG  N08  C07  C06  109.77  3.000
 NWG  N11  C09  N10  114.49  3.000
 NWG  N10  C09  N08  125.64  3.000
 NWG  N11  C09  N08  119.65  3.000
 NWG  C09  N08  C07  117.89  3.000
 NWG  H7   N10  H6   113.35  3.000
 NWG  H7   N10  C09  118.39  3.000
 NWG  H6   N10  C09  117.66  3.000
 NWG  H11  N11  H8   112.03  3.000
 NWG  H11  N11  C09  113.00  3.000
 NWG  H8   N11  C09  116.38  3.000
 NWG  H9   O03  C02  110.38  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
 NWG  CONST_01  N11  C09  N08  C07  180.00   0.0  0
 NWG  CONST_02  N10  C09  N08  C07    0.00   0.0  0
 NWG  CONST_03  H9   O03  C02  C01  180.00   0.0  0
 NWG  CONST_05  H11  N11  C09  N08    0.00   0.0  0
 NWG  CONST_07  H7   N10  C09  N08  180.00   0.0  0
 NWG  Var_01    C07  C06  C05  C01   59.29  30.0  1
 NWG  Var_02    C06  C05  C01  C02   67.38  30.0  1
 NWG  Var_03    N08  C07  C06  C05  174.84  30.0  3
 NWG  Var_04    O04  C02  C01  C05   17.86  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
 NWG  plan-1  C01  0.020
 NWG  plan-1  C02  0.020
 NWG  plan-1  C05  0.020
 NWG  plan-1  O12  0.020
 NWG  plan-2  C07  0.020
 NWG  plan-2  C09  0.020
 NWG  plan-2  N08  0.020
 NWG  plan-2  N10  0.020
 NWG  plan-2  N11  0.020
 NWG  plan-2  H6   0.020
 NWG  plan-2  H7   0.020
 NWG  plan-2  H8   0.020
 NWG  plan-2  H11  0.020
 NWG  plan-3  C01  0.020
 NWG  plan-3  C02  0.020
 NWG  plan-3  O03  0.020
 NWG  plan-3  O04  0.020
 NWG  plan-3  H9   0.020

