# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:55:01 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: {2-[(4-aminobutyl)amino]-2-oxoethyl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCNC(=O)C[P](O)(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
 PUW  PUW  '{2-[(4-aminobutyl)amino]-2-oxoethyl}phosphonic acid'  ligand  26  13  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PUW
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
 PUW  O3P   O  OP    -1  -0.878  -1.1635   1.6867  -0.5447
 PUW  P     P  P      0   1.176  -2.4196   0.8494  -0.1959
 PUW  O1P   O  O      0  -0.886  -2.5979   0.6126   1.3023
 PUW  O2P   O  OP    -1  -0.886  -3.6774   1.3099  -0.9306
 PUW  C1P   C  CH2    0  -0.854  -2.0193  -0.8352  -0.9269
 PUW  C1    C  C      0   0.501  -0.7318  -1.4389  -0.4268
 PUW  O1    O  O      0  -0.543  -0.6249  -2.6155  -0.0752
 PUW  NE    N  NH1    0  -0.658   0.3034  -0.5861  -0.4270
 PUW  CD    C  CH2    0  -0.231   1.6229  -0.9510   0.0254
 PUW  CG    C  CH2    0  -0.465   2.6027   0.1841  -0.2303
 PUW  CB    C  CH2    0  -0.429   4.0222  -0.1614   0.1963
 PUW  CA    C  CH2    0  -0.269   4.9990   0.9740  -0.0694
 PUW  N     N  NH2    0  -0.801   6.3458   0.6165   0.3533
 PUW  H1P1  H  HCH2   0   0.220  -2.8337  -1.5404  -0.7487
 PUW  H1P2  H  HCH2   0   0.232  -1.9369  -0.7171  -2.0129
 PUW  HE    H  HNH1   0   0.400   0.0354   0.4080  -0.5297
 PUW  HD1C  H  HCH2   0   0.208   1.6244  -1.2011   1.0935
 PUW  HD2C  H  HCH2   0   0.213   1.9607  -1.8493  -0.4999
 PUW  HG1C  H  HCH2   0   0.221   2.5896   0.4367  -1.2952
 PUW  HG2C  H  HCH2   0   0.220   2.2682   1.0797   0.3045
 PUW  HB1C  H  HCH2   0   0.216   4.0446  -0.4118   1.2612
 PUW  HB2C  H  HCH2   0   0.214   4.3559  -1.0570  -0.3403
 PUW  HA1C  H  HCH2   0   0.187   4.9329   1.2550  -1.1308
 PUW  HA2C  H  HCH2   0   0.211   4.6834   1.8544   0.4978
 PUW  HN1   H  HNH2   0   0.336   6.6833  -0.1423  -0.2268
 PUW  HN2   H  HNH2   0   0.345   6.9712   1.3912   0.1719

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
 PUW  O3P  P     deloc   1.549  0.020  1.549
 PUW  P    O1P   deloc   1.527  0.020  1.527
 PUW  P    O2P   deloc   1.528  0.020  1.528
 PUW  P    C1P   single  1.879  0.020  1.879
 PUW  C1P  C1    single  1.507  0.020  1.507
 PUW  C1   O1    double  1.233  0.020  1.233
 PUW  C1   NE    single  1.341  0.020  1.341
 PUW  NE   CD    single  1.442  0.020  1.442
 PUW  CD   CG    single  1.521  0.020  1.521
 PUW  CG   CB    single  1.522  0.020  1.522
 PUW  CB   CA    single  1.521  0.020  1.521
 PUW  CA   N     single  1.456  0.020  1.456
 PUW  C1P  H1P1  single  0.970  0.020  1.090
 PUW  C1P  H1P2  single  0.970  0.020  1.090
 PUW  NE   HE    single  0.860  0.020  1.020
 PUW  CD   HD1C  single  0.970  0.020  1.090
 PUW  CD   HD2C  single  0.970  0.020  1.090
 PUW  CG   HG1C  single  0.970  0.020  1.090
 PUW  CG   HG2C  single  0.970  0.020  1.090
 PUW  CB   HB1C  single  0.970  0.020  1.090
 PUW  CB   HB2C  single  0.970  0.020  1.090
 PUW  CA   HA1C  single  0.970  0.020  1.090
 PUW  CA   HA2C  single  0.970  0.020  1.090
 PUW  N    HN1   single  0.890  0.020  1.040
 PUW  N    HN2   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
 PUW  C1P   P    O2P   104.98  3.000
 PUW  C1P   P    O1P   105.51  3.000
 PUW  O2P   P    O1P   114.98  3.000
 PUW  C1P   P    O3P   102.95  3.000
 PUW  O2P   P    O3P   113.35  3.000
 PUW  O1P   P    O3P   113.53  3.000
 PUW  H1P2  C1P  H1P1  106.71  3.000
 PUW  H1P2  C1P  C1    107.93  3.000
 PUW  H1P1  C1P  C1    108.92  3.000
 PUW  H1P2  C1P  P     107.75  3.000
 PUW  H1P1  C1P  P     110.89  3.000
 PUW  C1    C1P  P     114.32  3.000
 PUW  NE    C1   O1    122.69  3.000
 PUW  NE    C1   C1P   113.86  3.000
 PUW  O1    C1   C1P   123.43  3.000
 PUW  HE    NE   CD    120.75  3.000
 PUW  HE    NE   C1    114.27  3.000
 PUW  CD    NE   C1    123.05  3.000
 PUW  HD2C  CD   HD1C  106.25  3.000
 PUW  HD2C  CD   CG    109.46  3.000
 PUW  HD1C  CD   CG    109.45  3.000
 PUW  HD2C  CD   NE    109.86  3.000
 PUW  HD1C  CD   NE    111.37  3.000
 PUW  CG    CD   NE    110.36  3.000
 PUW  HG2C  CG   HG1C  106.42  3.000
 PUW  HG2C  CG   CB    109.49  3.000
 PUW  HG1C  CG   CB    109.65  3.000
 PUW  HG2C  CG   CD    109.35  3.000
 PUW  HG1C  CG   CD    109.15  3.000
 PUW  CB    CG   CD    112.60  3.000
 PUW  HB2C  CB   HB1C  106.45  3.000
 PUW  HB2C  CB   CA    109.20  3.000
 PUW  HB1C  CB   CA    109.13  3.000
 PUW  HB2C  CB   CG    109.41  3.000
 PUW  HB1C  CB   CG    110.11  3.000
 PUW  CA    CB   CG    112.37  3.000
 PUW  HA2C  CA   HA1C  106.10  3.000
 PUW  HA2C  CA   N     108.30  3.000
 PUW  HA1C  CA   N     113.48  3.000
 PUW  HA2C  CA   CB    108.96  3.000
 PUW  HA1C  CA   CB    108.70  3.000
 PUW  N     CA   CB    111.10  3.000
 PUW  HN2   N    HN1   105.36  3.000
 PUW  HN2   N    CA    109.37  3.000
 PUW  HN1   N    CA    109.01  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
 PUW  CONST_01  CD   NE   C1   C1P   180.00   0.0  0
 PUW  CONST_02  CD   NE   C1   O1      0.00   0.0  0
 PUW  Var_01    C1   C1P  P    O3P    56.23  30.0  3
 PUW  Var_02    O1   C1   C1P  P     134.83  30.0  3
 PUW  Var_03    CG   CD   NE   C1    174.28  30.0  3
 PUW  Var_04    CB   CG   CD   NE   -178.51  30.0  3
 PUW  Var_05    CA   CB   CG   CD    179.66  30.0  3
 PUW  Var_06    N    CA   CB   CG    179.77  30.0  3
 PUW  Var_07    HN1  N    CA   CB     65.73  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
 PUW  plan-1  C1P  0.020
 PUW  plan-1  C1   0.020
 PUW  plan-1  O1   0.020
 PUW  plan-1  NE   0.020
 PUW  plan-1  CD   0.020
 PUW  plan-1  HE   0.020

