# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 19:45:43 2021
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-diazanyl-4-oxidanylidene-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)CCC(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
 88B  88B  '4-diazanyl-4-oxidanylidene-butanoic acid'  ligand  17  9  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_88B
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
 88B  N   N  NH2   0  -0.640  11.5334  39.9287   -9.9468
 88B  C   C  C     0   0.528  11.4384  40.4703   -7.6336
 88B  O   O  O     0  -0.482  10.4832  41.2186   -7.7486
 88B  C1  C  CH2   0  -0.585  12.0857  40.2101   -6.2875
 88B  C2  C  CH2   0  -0.542  11.0854  39.5988   -5.2985
 88B  C3  C  C     0   0.523  10.6569  38.2285   -5.7482
 88B  N1  N  NH1   0  -0.511  12.0037  39.7996   -8.6525
 88B  O1  O  O     0  -0.440   9.6415  37.9901   -6.3538
 88B  O2  O  OH1   0  -0.589  11.5543  37.2981   -5.4396
 88B  H1  H  HNH2  0   0.372  12.2842  40.2613  -10.5382
 88B  H2  H  HNH2  0   0.372  11.2586  39.0175  -10.2901
 88B  H3  H  HCH2  0   0.263  12.9729  39.5799   -6.3688
 88B  H4  H  HCH2  0   0.292  12.4181  41.1693   -5.8869
 88B  H5  H  HCH2  0   0.283  11.5506  39.5433   -4.3139
 88B  H6  H  HCH2  0   0.273  10.2067  40.2368   -5.2235
 88B  H7  H  HNH1  0   0.402  12.8028  39.2080   -8.4757
 88B  H8  H  HOH1  0   0.480  11.2707  36.4368   -5.7816

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
 88B  N   N1  single  1.383  0.020  1.383
 88B  N1  C   single  1.344  0.020  1.344
 88B  O   C   double  1.219  0.020  1.219
 88B  C   C1  single  1.516  0.020  1.516
 88B  O1  C3  double  1.206  0.020  1.206
 88B  C1  C2  single  1.534  0.020  1.534
 88B  C3  O2  single  1.329  0.020  1.329
 88B  C3  C2  single  1.505  0.020  1.505
 88B  N   H1  single  0.890  0.020  1.040
 88B  N   H2  single  0.890  0.020  1.040
 88B  C1  H3  single  0.970  0.020  1.090
 88B  C1  H4  single  0.970  0.020  1.090
 88B  C2  H5  single  0.970  0.020  1.090
 88B  C2  H6  single  0.970  0.020  1.090
 88B  N1  H7  single  0.860  0.020  1.020
 88B  O2  H8  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
 88B  H2  N   H1  107.41  3.000
 88B  H2  N   N1  109.01  3.000
 88B  H1  N   N1  108.99  3.000
 88B  N1  C   C1  114.07  3.000
 88B  C1  C   O   121.58  3.000
 88B  N1  C   O   124.35  3.000
 88B  H4  C1  H3  106.70  3.000
 88B  H4  C1  C2  108.19  3.000
 88B  H3  C1  C2  110.37  3.000
 88B  H4  C1  C   107.77  3.000
 88B  H3  C1  C   112.34  3.000
 88B  C2  C1  C   111.25  3.000
 88B  H6  C2  H5  108.19  3.000
 88B  H6  C2  C3  108.93  3.000
 88B  H5  C2  C3  110.19  3.000
 88B  H6  C2  C1  109.71  3.000
 88B  H5  C2  C1  108.93  3.000
 88B  C3  C2  C1  110.86  3.000
 88B  O2  C3  O1  123.14  3.000
 88B  O2  C3  C2  112.08  3.000
 88B  O1  C3  C2  124.75  3.000
 88B  H7  N1  C   119.49  3.000
 88B  H7  N1  N   119.18  3.000
 88B  C   N1  N   121.31  3.000
 88B  H8  O2  C3  110.04  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
 88B  CONST_01  O   C   N1  N     0.00   0.0  0
 88B  CONST_02  C1  C   N1  N   180.00   0.0  0
 88B  CONST_03  H7  N1  C   O   180.00   0.0  0
 88B  CONST_04  H8  O2  C3  C2  180.00   0.0  0
 88B  Var_01    C3  C2  C1  C    65.60  30.0  3
 88B  Var_02    C2  C1  C   O    60.13  30.0  3
 88B  Var_03    O1  C3  C2  C1  -97.57  30.0  2
 88B  Var_04    H1  N   N1  C   121.48  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
 88B  plan-1  N   0.020
 88B  plan-1  C   0.020
 88B  plan-1  O   0.020
 88B  plan-1  C1  0.020
 88B  plan-1  N1  0.020
 88B  plan-1  H7  0.020
 88B  plan-2  C2  0.020
 88B  plan-2  C3  0.020
 88B  plan-2  O1  0.020
 88B  plan-2  O2  0.020
 88B  plan-2  H8  0.020

