# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:15:55 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 4-carboxybutan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]CCCCC(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
 DAV  DAV  '4-carboxybutan-1-aminium '  ligand  20  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DAV
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
 DAV  OT1   O  OH1   0  -0.597  -3.2749  -0.8329   0.0194
 DAV  OT2   O  O     0  -0.444  -2.4491   1.2379   0.0167
 DAV  CB    C  CH2   0  -0.429   0.2375   0.3264  -0.0014
 DAV  CG    C  CH2   0  -0.451   1.5634  -0.4252  -0.0093
 DAV  CD    C  CH2   0  -0.302   2.7283   0.5429  -0.0049
 DAV  NE    N  NT3   1  -0.776   4.0268  -0.1810  -0.0244
 DAV  C     C  C     0   0.552  -2.2761   0.0446   0.0132
 DAV  CA    C  CH2   0  -0.581  -0.9365  -0.6382   0.0022
 DAV  HOT1  H  HOH1  0   0.479  -4.1247  -0.3673   0.0265
 DAV  HCB1  H  HCH2  0   0.242   0.1901   0.9752   0.8766
 DAV  HCB2  H  HCH2  0   0.242   0.1825   0.9778  -0.8770
 DAV  HCG1  H  HCH2  0   0.251   1.6214  -1.0670  -0.8933
 DAV  HCG2  H  HCH2  0   0.251   1.6259  -1.0791   0.8655
 DAV  HCD1  H  HCH2  0   0.292   2.7298   1.1662   0.8867
 DAV  HCD2  H  HCH2  0   0.292   2.7181   1.1891  -0.8801
 DAV  HT1   H  HNT3  0   0.469   4.1327  -0.7947   0.7831
 DAV  HT2   H  HNT3  0   0.478   4.8163   0.4636  -0.0129
 DAV  HT3   H  HNT3  0   0.469   4.1259  -0.7586  -0.8586
 DAV  HCA1  H  HCH2  0   0.281  -0.8961  -1.2954  -0.8721
 DAV  HCA2  H  HCH2  0   0.281  -0.8851  -1.3029   0.8702

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
 DAV  OT1  C     single  1.330  0.020  1.330
 DAV  OT1  HOT1  single  0.850  0.020  0.980
 DAV  OT2  C     double  1.206  0.020  1.206
 DAV  CB   CG    single  1.524  0.020  1.524
 DAV  CB   CA    single  1.520  0.020  1.520
 DAV  CB   HCB1  single  0.970  0.020  1.090
 DAV  CB   HCB2  single  0.970  0.020  1.090
 DAV  CG   CD    single  1.515  0.020  1.515
 DAV  CG   HCG1  single  0.970  0.020  1.090
 DAV  CG   HCG2  single  0.970  0.020  1.090
 DAV  CD   NE    single  1.487  0.020  1.487
 DAV  CD   HCD1  single  0.970  0.020  1.090
 DAV  CD   HCD2  single  0.970  0.020  1.090
 DAV  NE   HT1   single  0.890  0.020  1.040
 DAV  NE   HT2   single  0.890  0.020  1.040
 DAV  NE   HT3   single  0.890  0.020  1.040
 DAV  C    CA    single  1.504  0.020  1.504
 DAV  CA   HCA1  single  0.970  0.020  1.090
 DAV  CA   HCA2  single  0.970  0.020  1.090

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
 DAV  HOT1  OT1  C     109.99  3.000
 DAV  HCB2  CB   HCB1  106.72  3.000
 DAV  HCB2  CB   CA    109.97  3.000
 DAV  HCB1  CB   CA    109.96  3.000
 DAV  HCB2  CB   CG    109.50  3.000
 DAV  HCB1  CB   CG    109.55  3.000
 DAV  CA    CB   CG    111.05  3.000
 DAV  HCG2  CG   HCG1  107.00  3.000
 DAV  HCG2  CG   CD    109.62  3.000
 DAV  HCG1  CG   CD    109.66  3.000
 DAV  HCG2  CG   CB    109.90  3.000
 DAV  HCG1  CG   CB    109.85  3.000
 DAV  CD    CG   CB    110.72  3.000
 DAV  HCD2  CD   HCD1  108.60  3.000
 DAV  HCD2  CD   NE    106.67  3.000
 DAV  HCD1  CD   NE    106.77  3.000
 DAV  HCD2  CD   CG    111.72  3.000
 DAV  HCD1  CD   CG    111.69  3.000
 DAV  NE    CD   CG    111.13  3.000
 DAV  HT3   NE   HT2   106.99  3.000
 DAV  HT3   NE   HT1   107.27  3.000
 DAV  HT2   NE   HT1   106.93  3.000
 DAV  HT3   NE   CD    111.81  3.000
 DAV  HT2   NE   CD    111.62  3.000
 DAV  HT1   NE   CD    111.92  3.000
 DAV  CA    C    OT2   125.26  3.000
 DAV  CA    C    OT1   111.69  3.000
 DAV  OT2   C    OT1   123.05  3.000
 DAV  HCA2  CA   HCA1  105.49  3.000
 DAV  HCA2  CA   C     108.18  3.000
 DAV  HCA1  CA   C     108.14  3.000
 DAV  HCA2  CA   CB    110.56  3.000
 DAV  HCA1  CA   CB    110.53  3.000
 DAV  C     CA   CB    113.59  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
 DAV  CONST_01  HOT1  OT1  C   OT2     0.00   0.0  0
 DAV  Var_01    CB    CA   C   OT1  -179.85  30.0  3
 DAV  Var_02    NE    CD   CG  CB   -179.51  30.0  3
 DAV  Var_03    C     CA   CB  CG    179.87  30.0  3
 DAV  Var_04    HT1   NE   CD  CG    -59.66  30.0  3

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
 DAV  plan-1  OT1   0.020
 DAV  plan-1  OT2   0.020
 DAV  plan-1  C     0.020
 DAV  plan-1  CA    0.020
 DAV  plan-1  HOT1  0.020

