# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 02:14:51 2022
#   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  22  12  .  2022-03-23  2022-03-23
;
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   0.247  -21.4735  64.2616  -25.5050
 NWG  C02  C  C      0   0.330  -20.2308  64.7224  -26.3180
 NWG  C05  C  CH2    0  -0.540  -22.8318  64.6908  -25.9988
 NWG  C06  C  CH2    0  -0.444  -23.2020  64.0655  -27.3464
 NWG  C07  C  CH2    0  -0.305  -23.3259  62.5493  -27.2870
 NWG  C09  C  C      0   0.550  -24.0396  60.7882  -28.6438
 NWG  N08  N  N      0  -0.485  -23.7886  62.0409  -28.5542
 NWG  N10  N  NH2    0  -0.833  -23.8945  59.8692  -27.6376
 NWG  N11  N  NH2    0  -0.828  -24.6111  60.2882  -29.7954
 NWG  O03  O  OC    -1  -0.579  -19.2133  64.0268  -26.1920
 NWG  O04  O  O      0  -0.578  -20.3935  65.7589  -26.9862
 NWG  O12  O  O      0  -0.399  -21.3369  63.6003  -24.4991
 NWG  H1   H  HCH2   0   0.253  -22.8373  65.7775  -26.1010
 NWG  H2   H  HCH2   0   0.232  -23.5829  64.4238  -25.2513
 NWG  H3   H  HCH2   0   0.223  -22.4689  64.3469  -28.1049
 NWG  H4   H  HCH2   0   0.227  -24.1583  64.4830  -27.6699
 NWG  H5   H  HCH2   0   0.197  -24.0056  62.2881  -26.4604
 NWG  H6   H  HNH2   0   0.397  -23.2279  60.0798  -26.9138
 NWG  H7   H  HNH2   0   0.388  -23.9221  58.8918  -27.8778
 NWG  H8   H  HNH2   0   0.377  -24.3361  59.3564  -30.0656
 NWG  H10  H  HCH2   0   0.199  -22.3485  62.1223  -27.0083
 NWG  H11  H  HNH2   0   0.372  -24.5677  60.9330  -30.5683

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  1.379  0.020  1.379
 NWG  C09  N08  double  1.281  0.020  1.281
 NWG  C09  N10  single  1.370  0.020  1.370
 NWG  N08  C07  single  1.442  0.020  1.442
 NWG  C06  C07  single  1.522  0.020  1.522
 NWG  C06  C05  single  1.531  0.020  1.531
 NWG  O04  C02  deloc   1.244  0.020  1.244
 NWG  C05  C01  single  1.508  0.020  1.508
 NWG  C02  C01  single  1.555  0.020  1.555
 NWG  C02  O03  deloc   1.239  0.020  1.239
 NWG  C01  O12  double  1.212  0.020  1.212
 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  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  121.93  3.000
 NWG  O12  C01  C02  120.38  3.000
 NWG  C05  C01  C02  117.68  3.000
 NWG  O04  C02  O03  129.04  3.000
 NWG  O03  C02  C01  115.90  3.000
 NWG  O04  C02  C01  115.04  3.000
 NWG  H2   C05  H1   107.69  3.000
 NWG  H2   C05  C06  109.64  3.000
 NWG  H1   C05  C06  108.84  3.000
 NWG  H2   C05  C01  109.01  3.000
 NWG  H1   C05  C01  108.58  3.000
 NWG  C06  C05  C01  112.95  3.000
 NWG  H4   C06  H3   106.47  3.000
 NWG  H4   C06  C07  108.71  3.000
 NWG  H3   C06  C07  109.78  3.000
 NWG  H4   C06  C05  108.44  3.000
 NWG  H3   C06  C05  110.11  3.000
 NWG  C07  C06  C05  113.09  3.000
 NWG  H10  C07  H5   105.40  3.000
 NWG  H10  C07  N08  111.72  3.000
 NWG  H5   C07  N08  112.21  3.000
 NWG  H10  C07  C06  108.87  3.000
 NWG  H5   C07  C06  108.40  3.000
 NWG  N08  C07  C06  110.07  3.000
 NWG  N11  C09  N10  114.44  3.000
 NWG  N10  C09  N08  125.72  3.000
 NWG  N11  C09  N08  119.61  3.000
 NWG  C09  N08  C07  117.99  3.000
 NWG  H7   N10  H6   113.13  3.000
 NWG  H7   N10  C09  118.22  3.000
 NWG  H6   N10  C09  117.26  3.000
 NWG  H11  N11  H8   111.96  3.000
 NWG  H11  N11  C09  113.00  3.000
 NWG  H8   N11  C09  116.47  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_04  H11  N11  C09  N08    0.00   0.0  0
 NWG  CONST_06  H7   N10  C09  N08  180.00   0.0  0
 NWG  Var_01    C07  C06  C05  C01   63.66  30.0  1
 NWG  Var_02    C06  C05  C01  C02   66.37  30.0  1
 NWG  Var_03    N08  C07  C06  C05  174.99  30.0  3
 NWG  Var_04    O04  C02  C01  C05   24.93  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

