# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 10:50:43 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  19  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  OC    -1  -0.578  -3.2991  -0.8114  -0.0815
 DAV  OT2   O  O      0  -0.725  -2.3901   1.2180   0.0411
 DAV  CB    C  CH2    0  -0.377   0.2427   0.2809  -0.0012
 DAV  CG    C  CH2    0  -0.466   1.5786  -0.4547   0.0008
 DAV  CD    C  CH2    0  -0.359   2.7379   0.5196   0.0224
 DAV  NE    N  NT3    1  -0.726   4.0428  -0.1952   0.0051
 DAV  C     C  C      0   0.434  -2.3297  -0.0254  -0.0216
 DAV  CA    C  CH2    0  -0.568  -0.9358  -0.6788  -0.0208
 DAV  HCB1  H  HCH2   0   0.229   0.1826   0.9260   0.8795
 DAV  HCB2  H  HCH2   0   0.158   0.1972   0.9448  -0.8690
 DAV  HCG1  H  HCH2   0   0.237   1.6524  -1.0931  -0.8853
 DAV  HCG2  H  HCH2   0   0.274   1.6390  -1.1140   0.8722
 DAV  HCD1  H  HCH2   0   0.294   2.7300   1.1351   0.9196
 DAV  HCD2  H  HCH2   0   0.287   2.7299   1.1744  -0.8466
 DAV  HT1   H  HNT3   0   0.472   4.1430  -0.8210   0.8038
 DAV  HT2   H  HNT3   0   0.478   4.8292   0.4523   0.0343
 DAV  HT3   H  HNT3   0   0.468   4.1522  -0.7604  -0.8363
 DAV  HCA1  H  HCH2   0   0.241  -0.8626  -1.3343  -0.8961
 DAV  HCA2  H  HCH2   0   0.226  -0.8746  -1.3517   0.8426

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     deloc   1.249  0.020  1.249
 DAV  OT2  C     deloc   1.246  0.020  1.246
 DAV  CB   CG    single  1.525  0.020  1.525
 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  1.488  0.020  1.488
 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  1.539  0.020  1.539
 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  HCB2  CB  HCB1  106.19  3.000
 DAV  HCB2  CB  CA    109.93  3.000
 DAV  HCB1  CB  CA    109.90  3.000
 DAV  HCB2  CB  CG    109.29  3.000
 DAV  HCB1  CB  CG    109.37  3.000
 DAV  CA    CB  CG    112.00  3.000
 DAV  HCG2  CG  HCG1  106.83  3.000
 DAV  HCG2  CG  CD    109.51  3.000
 DAV  HCG1  CG  CD    109.58  3.000
 DAV  HCG2  CG  CB    109.88  3.000
 DAV  HCG1  CG  CB    109.84  3.000
 DAV  CD    CG  CB    111.12  3.000
 DAV  HCD2  CD  HCD1  108.55  3.000
 DAV  HCD2  CD  NE    106.64  3.000
 DAV  HCD1  CD  NE    106.72  3.000
 DAV  HCD2  CD  CG    111.72  3.000
 DAV  HCD1  CD  CG    111.72  3.000
 DAV  NE    CD  CG    111.23  3.000
 DAV  HT3   NE  HT2   107.04  3.000
 DAV  HT3   NE  HT1   107.20  3.000
 DAV  HT2   NE  HT1   106.96  3.000
 DAV  HT3   NE  CD    111.72  3.000
 DAV  HT2   NE  CD    111.79  3.000
 DAV  HT1   NE  CD    111.83  3.000
 DAV  CA    C   OT2   117.86  3.000
 DAV  CA    C   OT1   115.82  3.000
 DAV  OT2   C   OT1   126.32  3.000
 DAV  HCA2  CA  HCA1  104.96  3.000
 DAV  HCA2  CA  C     108.15  3.000
 DAV  HCA1  CA  C     108.29  3.000
 DAV  HCA2  CA  CB    109.52  3.000
 DAV  HCA1  CA  CB    109.65  3.000
 DAV  C     CA  CB    115.72  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  Var_01  CB   CA  C   OT1   177.77  30.0  3
 DAV  Var_02  NE   CD  CG  CB   -179.21  30.0  3
 DAV  Var_03  C    CA  CB  CG    179.90  30.0  3
 DAV  Var_04  HT1  NE  CD  CG    -59.19  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

