# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 18:25:39 2022
#   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  16  9  .  2022-03-10  2022-03-10
;
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  -0.645  11.6341  39.7601   -9.8690
 88B  C   C  C      0   0.507  11.6503  40.6759   -7.6693
 88B  O   O  O      0  -0.607  11.0465  41.6922   -7.9799
 88B  C1  C  CH2    0  -0.529  12.0739  40.3926   -6.2413
 88B  C2  C  CH2    0  -0.518  11.0423  39.5647   -5.4730
 88B  C3  C  C      0   0.389  10.8868  38.0977   -5.9226
 88B  N1  N  NH1    0  -0.362  11.9950  39.7011   -8.5352
 88B  O1  O  O      0  -0.569   9.7916  37.5597   -5.6783
 88B  O2  O  OC    -1  -0.669  11.8729  37.5615   -6.4789
 88B  H1  H  HNH2   0   0.376  12.4398  39.5332  -10.4356
 88B  H2  H  HNH2   0   0.347  10.9198  39.0689  -10.0648
 88B  H3  H  HCH2   0   0.159  13.0362  39.8793   -6.2165
 88B  H4  H  HCH2   0   0.292  12.2067  41.3561   -5.7482
 88B  H5  H  HCH2   0   0.225  11.3482  39.5482   -4.4209
 88B  H6  H  HCH2   0   0.201  10.0709  40.0644   -5.4854
 88B  H7  H  HNH1   0   0.403  12.3004  38.8229   -8.1281

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  1.349  0.020  1.349
 88B  O   C   double  1.222  0.020  1.222
 88B  C   C1  single  1.516  0.020  1.516
 88B  O1  C3  deloc   1.244  0.020  1.244
 88B  C1  C2  single  1.530  0.020  1.530
 88B  C3  O2  deloc   1.253  0.020  1.253
 88B  C3  C2  single  1.542  0.020  1.542
 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

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  107.49  3.000
 88B  H2  N   N1  109.96  3.000
 88B  H1  N   N1  108.85  3.000
 88B  N1  C   C1  113.47  3.000
 88B  C1  C   O   122.19  3.000
 88B  N1  C   O   124.34  3.000
 88B  H4  C1  H3  107.34  3.000
 88B  H4  C1  C2  109.46  3.000
 88B  H3  C1  C2  109.20  3.000
 88B  H4  C1  C   107.15  3.000
 88B  H3  C1  C   110.84  3.000
 88B  C2  C1  C   112.69  3.000
 88B  H6  C2  H5  105.43  3.000
 88B  H6  C2  C3  110.00  3.000
 88B  H5  C2  C3  107.08  3.000
 88B  H6  C2  C1  110.27  3.000
 88B  H5  C2  C1  107.59  3.000
 88B  C3  C2  C1  115.88  3.000
 88B  O2  C3  O1  126.51  3.000
 88B  O2  C3  C2  117.20  3.000
 88B  O1  C3  C2  116.28  3.000
 88B  H7  N1  C   116.41  3.000
 88B  H7  N1  N   120.15  3.000
 88B  C   N1  N   121.45  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  Var_01    C3  C2  C1  C     69.31  30.0  3
 88B  Var_02    C2  C1  C   O     92.87  30.0  3
 88B  Var_03    O1  C3  C2  C1  -155.29  30.0  2
 88B  Var_04    H1  N   N1  C    133.66  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

