# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:30:06 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(OCC)[P](O)(=O)CCCN
#
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
 2BW  2BW  '(S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid'  ligand  33  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2BW
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
 2BW  O3   O  OP    -1  -0.819   0.3456   1.0143   1.5998
 2BW  P    P  P      0   1.153   0.4479   0.8854   0.0946
 2BW  O4   O  O      0  -0.818   0.6961   2.1226  -0.7428
 2BW  C6   C  CH2    0  -0.707   1.7101  -0.3874  -0.3100
 2BW  C7   C  CH2    0  -0.430   3.1067   0.0327   0.1360
 2BW  C8   C  CH2    0  -0.264   4.1560  -1.0249  -0.1718
 2BW  N    N  NH2    0  -0.801   5.4765  -0.5990   0.2710
 2BW  C3   C  CH1    0   0.047  -1.0908   0.0647  -0.5839
 2BW  O2   O  O2     0  -0.498  -1.3615  -1.0444   0.2172
 2BW  C4   C  CH2    0  -0.147  -2.2541  -1.9880  -0.3468
 2BW  C5   C  CH3    0  -0.690  -2.3324  -3.1898   0.5674
 2BW  O1   O  O2     0  -0.501  -2.1950   0.9105  -0.7311
 2BW  C2   C  CH2    0  -0.160  -2.6394   1.5945   0.4293
 2BW  C1   C  CH3    0  -0.684  -4.0241   2.1376   0.1544
 2BW  H2   H  HCH2   0   0.232   1.4310  -1.3307   0.1683
 2BW  H3   H  HCH2   0   0.226   1.7050  -0.5722  -1.3891
 2BW  H4   H  HCH2   0   0.215   3.3902   0.9701  -0.3503
 2BW  H5   H  HCH2   0   0.213   3.0998   0.2304   1.2129
 2BW  H6   H  HCH2   0   0.184   3.8323  -1.9801   0.2677
 2BW  H7   H  HCH2   0   0.209   4.1929  -1.1851  -1.2531
 2BW  H8   H  HNH2   0   0.336   5.4868  -0.5497   1.2827
 2BW  H9   H  HNH2   0   0.344   6.1586  -1.3067   0.0293
 2BW  H11  H  HCH1   0   0.201  -0.8717  -0.2621  -1.6136
 2BW  H12  H  HCH2   0   0.204  -3.2510  -1.5541  -0.4813
 2BW  H13  H  HCH2   0   0.197  -1.8999  -2.2918  -1.3415
 2BW  H14  H  HCH3   0   0.228  -2.7146  -2.9167   1.5517
 2BW  H15  H  HCH3   0   0.229  -3.0062  -3.9348   0.1443
 2BW  H16  H  HCH3   0   0.227  -1.3547  -3.6561   0.6950
 2BW  H17  H  HCH2   0   0.202  -2.6668   0.9257   1.2944
 2BW  H18  H  HCH2   0   0.202  -1.9583   2.4156   0.6773
 2BW  H19  H  HCH3   0   0.224  -4.0245   2.8226  -0.6945
 2BW  H20  H  HCH3   0   0.224  -4.7326   1.3342  -0.0524
 2BW  H21  H  HCH3   0   0.226  -4.3861   2.6874   1.0234

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
 2BW  N   C8   single  1.456  0.020  1.456
 2BW  C8  C7   single  1.521  0.020  1.521
 2BW  C7  C6   single  1.525  0.020  1.525
 2BW  O4  P    deloc   1.514  0.020  1.514
 2BW  C6  P    single  1.838  0.020  1.838
 2BW  P   O3   deloc   1.514  0.020  1.514
 2BW  P   C3   single  1.871  0.020  1.871
 2BW  C3  O1   single  1.399  0.020  1.399
 2BW  C3  O2   single  1.395  0.020  1.395
 2BW  O1  C2   single  1.418  0.020  1.418
 2BW  C1  C2   single  1.513  0.020  1.513
 2BW  O2  C4   single  1.416  0.020  1.416
 2BW  C4  C5   single  1.512  0.020  1.512
 2BW  C6  H2   single  0.970  0.020  1.090
 2BW  C6  H3   single  0.970  0.020  1.090
 2BW  C7  H4   single  0.970  0.020  1.090
 2BW  C7  H5   single  0.970  0.020  1.090
 2BW  C8  H6   single  0.970  0.020  1.090
 2BW  C8  H7   single  0.970  0.020  1.090
 2BW  N   H8   single  0.890  0.020  1.040
 2BW  N   H9   single  0.890  0.020  1.040
 2BW  C3  H11  single  0.970  0.020  1.090
 2BW  C4  H12  single  0.970  0.020  1.090
 2BW  C4  H13  single  0.970  0.020  1.090
 2BW  C5  H14  single  0.970  0.020  1.090
 2BW  C5  H15  single  0.970  0.020  1.090
 2BW  C5  H16  single  0.970  0.020  1.090
 2BW  C2  H17  single  0.970  0.020  1.090
 2BW  C2  H18  single  0.970  0.020  1.090
 2BW  C1  H19  single  0.970  0.020  1.090
 2BW  C1  H20  single  0.970  0.020  1.090
 2BW  C1  H21  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
 2BW  C3   P   C6   100.44  3.000
 2BW  C3   P   O4   107.01  3.000
 2BW  C6   P   O4   109.36  3.000
 2BW  C3   P   O3   110.01  3.000
 2BW  C6   P   O3   108.92  3.000
 2BW  O4   P   O3   119.42  3.000
 2BW  H3   C6  H2   106.51  3.000
 2BW  H3   C6  C7   109.82  3.000
 2BW  H2   C6  C7   110.08  3.000
 2BW  H3   C6  P    109.31  3.000
 2BW  H2   C6  P    109.01  3.000
 2BW  C7   C6  P    111.95  3.000
 2BW  H5   C7  H4   106.51  3.000
 2BW  H5   C7  C8   109.20  3.000
 2BW  H4   C7  C8   109.10  3.000
 2BW  H5   C7  C6   109.37  3.000
 2BW  H4   C7  C6   110.09  3.000
 2BW  C8   C7  C6   112.39  3.000
 2BW  H7   C8  H6   106.13  3.000
 2BW  H7   C8  N    108.23  3.000
 2BW  H6   C8  N    113.53  3.000
 2BW  H7   C8  C7   108.98  3.000
 2BW  H6   C8  C7   108.65  3.000
 2BW  N    C8  C7   111.13  3.000
 2BW  H9   N   H8   105.40  3.000
 2BW  H9   N   C8   109.51  3.000
 2BW  H8   N   C8   109.09  3.000
 2BW  H11  C3  O1   103.76  3.000
 2BW  H11  C3  O2   109.84  3.000
 2BW  O1   C3  O2   112.83  3.000
 2BW  H11  C3  P    107.78  3.000
 2BW  O2   C3  P    107.46  3.000
 2BW  O1   C3  P    114.97  3.000
 2BW  C4   O2  C3   115.05  3.000
 2BW  H13  C4  H12  106.97  3.000
 2BW  H13  C4  C5   110.14  3.000
 2BW  H12  C4  C5   109.99  3.000
 2BW  H13  C4  O2   109.97  3.000
 2BW  H12  C4  O2   111.01  3.000
 2BW  C5   C4  O2   108.75  3.000
 2BW  H16  C5  H15  107.90  3.000
 2BW  H16  C5  H14  108.40  3.000
 2BW  H15  C5  H14  107.75  3.000
 2BW  H16  C5  C4   111.35  3.000
 2BW  H15  C5  C4   109.91  3.000
 2BW  H14  C5  C4   111.39  3.000
 2BW  C2   O1  C3   116.93  3.000
 2BW  H18  C2  H17  107.15  3.000
 2BW  H18  C2  C1   109.95  3.000
 2BW  H17  C2  C1   109.90  3.000
 2BW  H18  C2  O1   110.61  3.000
 2BW  H17  C2  O1   111.10  3.000
 2BW  C1   C2  O1   108.14  3.000
 2BW  H21  C1  H20  107.87  3.000
 2BW  H21  C1  H19  107.67  3.000
 2BW  H20  C1  H19  108.35  3.000
 2BW  H21  C1  C2   109.88  3.000
 2BW  H20  C1  C2   111.38  3.000
 2BW  H19  C1  C2   111.55  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
 2BW  Var_01  C7   C6  P   O3   -64.80  30.0  1
 2BW  Var_02  O1   C3  P   O3    80.22  30.0  3
 2BW  Var_03  C8   C7  C6  P    178.98  30.0  1
 2BW  Var_04  N    C8  C7  C6  -179.71  30.0  1
 2BW  Var_05  C1   C2  O1  C3  -164.90  30.0  3
 2BW  Var_06  C5   C4  O2  C3   174.10  30.0  3
 2BW  Var_07  H8   N   C8  C7    66.83  30.0  3
 2BW  Var_08  H14  C5  C4  O2    61.35  30.0  3
 2BW  Var_09  H19  C1  C2  O1   -59.54  30.0  3

