# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 20:27:53 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  28  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 OK
;

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  OH1   0  -0.747  -2.1686   1.6393   0.6841
 PUW  P     P  P     0   1.371  -3.0713   0.4216   0.1475
 PUW  O1P   O  O     0  -0.704  -3.7274  -0.2488   1.2911
 PUW  O2P   O  OH1   0  -0.742  -4.0533   1.0156  -0.9750
 PUW  C1P   C  CH2   0  -0.870  -1.9716  -0.5789  -0.8831
 PUW  C1    C  C     0   0.536  -0.7458  -0.9941  -0.0929
 PUW  O1    O  O     0  -0.489  -0.8498  -1.6240   0.9491
 PUW  NE    N  NH1   0  -0.628   0.4209  -0.6027  -0.6165
 PUW  CD    C  CH2   0  -0.245   1.7130  -0.9184  -0.0422
 PUW  CG    C  CH2   0  -0.462   2.7319   0.1580  -0.3818
 PUW  CB    C  CH2   0  -0.431   4.1221  -0.1877   0.1346
 PUW  CA    C  CH2   0  -0.270   5.1415   0.8965  -0.1794
 PUW  N     N  NH2   0  -0.800   6.4594   0.5340   0.3222
 PUW  H3P   H  HOH1  0   0.491  -1.7488   2.1816   0.0036
 PUW  H2P   H  HOH1  0   0.496  -4.8456   1.4408  -0.6177
 PUW  H1P1  H  HCH2  0   0.327  -2.5156  -1.4770  -1.1850
 PUW  H1P2  H  HCH2  0   0.310  -1.7224  -0.0273  -1.7916
 PUW  HE    H  HNH1  0   0.404   0.4168  -0.1443  -1.5137
 PUW  HD1C  H  HCH2  0   0.244   1.6014  -1.0016   1.0386
 PUW  HD2C  H  HCH2  0   0.234   2.0607  -1.8912  -0.4053
 PUW  HG1C  H  HCH2  0   0.226   2.7722   0.2938  -1.4678
 PUW  HG2C  H  HCH2  0   0.231   2.4025   1.1114   0.0415
 PUW  HB1C  H  HCH2  0   0.220   4.0916  -0.3477   1.2165
 PUW  HB2C  H  HCH2  0   0.218   4.4507  -1.1331  -0.3110
 PUW  HA1C  H  HCH2  0   0.188   5.1237   1.0973  -1.2607
 PUW  HA2C  H  HCH2  0   0.213   4.8329   1.8259   0.3071
 PUW  HN1   H  HNH2  0   0.337   6.8057  -0.2603  -0.2024
 PUW  HN2   H  HNH2  0   0.346   7.1096   1.2855   0.1309

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     single  1.608  0.020  1.608
 PUW  P    O1P   double  1.479  0.020  1.479
 PUW  P    O2P   single  1.605  0.020  1.605
 PUW  P    C1P   single  1.809  0.020  1.809
 PUW  C1P  C1    single  1.516  0.020  1.516
 PUW  C1   O1    double  1.222  0.020  1.222
 PUW  C1   NE    single  1.337  0.020  1.337
 PUW  NE   CD    single  1.449  0.020  1.449
 PUW  CD   CG    single  1.521  0.020  1.521
 PUW  CG   CB    single  1.523  0.020  1.523
 PUW  CB   CA    single  1.521  0.020  1.521
 PUW  CA   N     single  1.456  0.020  1.456
 PUW  O3P  H3P   single  0.850  0.020  0.980
 PUW  O2P  H2P   single  0.850  0.020  0.980
 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  H3P   O3P  P     115.72  3.000
 PUW  C1P   P    O2P   100.26  3.000
 PUW  C1P   P    O1P   117.35  3.000
 PUW  O2P   P    O1P   115.91  3.000
 PUW  C1P   P    O3P   105.53  3.000
 PUW  O2P   P    O3P   107.25  3.000
 PUW  O1P   P    O3P   109.53  3.000
 PUW  H2P   O2P  P     113.91  3.000
 PUW  H1P2  C1P  H1P1  107.40  3.000
 PUW  H1P2  C1P  C1    112.80  3.000
 PUW  H1P1  C1P  C1    108.75  3.000
 PUW  H1P2  C1P  P     109.48  3.000
 PUW  H1P1  C1P  P     108.02  3.000
 PUW  C1    C1P  P     110.24  3.000
 PUW  NE    C1   O1    123.98  3.000
 PUW  NE    C1   C1P   114.90  3.000
 PUW  O1    C1   C1P   121.11  3.000
 PUW  HE    NE   CD    117.11  3.000
 PUW  HE    NE   C1    118.57  3.000
 PUW  CD    NE   C1    123.99  3.000
 PUW  HD2C  CD   HD1C  107.07  3.000
 PUW  HD2C  CD   CG    110.00  3.000
 PUW  HD1C  CD   CG    110.13  3.000
 PUW  HD2C  CD   NE    110.20  3.000
 PUW  HD1C  CD   NE    108.57  3.000
 PUW  CG    CD   NE    110.79  3.000
 PUW  HG2C  CG   HG1C  106.67  3.000
 PUW  HG2C  CG   CB    109.97  3.000
 PUW  HG1C  CG   CB    109.32  3.000
 PUW  HG2C  CG   CD    109.19  3.000
 PUW  HG1C  CG   CD    109.50  3.000
 PUW  CB    CG   CD    112.04  3.000
 PUW  HB2C  CB   HB1C  106.52  3.000
 PUW  HB2C  CB   CA    109.27  3.000
 PUW  HB1C  CB   CA    109.09  3.000
 PUW  HB2C  CB   CG    109.38  3.000
 PUW  HB1C  CB   CG    110.07  3.000
 PUW  CA    CB   CG    112.33  3.000
 PUW  HA2C  CA   HA1C  106.12  3.000
 PUW  HA2C  CA   N     108.29  3.000
 PUW  HA1C  CA   N     113.50  3.000
 PUW  HA2C  CA   CB    108.96  3.000
 PUW  HA1C  CA   CB    108.80  3.000
 PUW  N     CA   CB    110.98  3.000
 PUW  HN2   N    HN1   105.35  3.000
 PUW  HN2   N    CA    109.37  3.000
 PUW  HN1   N    CA    109.05  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  CONST_03  HE   NE   C1   C1P     0.00   0.0  0
 PUW  Var_01    C1   C1P  P    O3P    55.43  30.0  3
 PUW  Var_02    O1   C1   C1P  P      57.53  30.0  3
 PUW  Var_03    CG   CD   NE   C1   -151.43  30.0  3
 PUW  Var_04    CB   CG   CD   NE   -176.45  30.0  3
 PUW  Var_05    CA   CB   CG   CD   -178.96  30.0  3
 PUW  Var_06    N    CA   CB   CG   -179.78  30.0  3
 PUW  Var_07    HN1  N    CA   CB     67.36  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

