# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:24:04 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCNCC([P](O)(O)=O)[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
 0M8  0M8  '[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)'  ligand  41  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0M8
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
 0M8  O1   O  OH1   0  -0.728   4.6434  -1.2887  -0.2167
 0M8  P1   P  P     0   1.387   3.0493  -1.3584  -0.2160
 0M8  O2   O  O     0  -0.714   2.3819  -1.3539  -1.5539
 0M8  O3   O  OH1   0  -0.724   2.8558  -2.6862   0.6412
 0M8  C9   C  CH1   0  -0.856   2.4601   0.0285   0.8058
 0M8  P2   P  P     0   1.376   2.4497   1.5771  -0.1623
 0M8  O5   O  O     0  -0.696   1.8618   2.7531   0.5164
 0M8  O4   O  OH1   0  -0.761   4.0417   1.6703  -0.4436
 0M8  O6   O  OH1   0  -0.761   1.7776   1.2984  -1.5809
 0M8  C8   C  CH2   0  -0.279   1.0838  -0.2079   1.4425
 0M8  N1   N  NH1   0  -0.591   0.0189  -0.1771   0.4701
 0M8  C7   C  CH2   0  -0.247  -1.2986  -0.1518   1.0766
 0M8  C6   C  CH2   0  -0.443  -2.3951  -0.1218   0.0252
 0M8  C5   C  CH2   0  -0.416  -3.7856  -0.0418   0.6420
 0M8  C4   C  CH2   0  -0.411  -4.9042  -0.0178  -0.3917
 0M8  C3   C  CH2   0  -0.406  -6.2891   0.0927   0.2337
 0M8  C2   C  CH2   0  -0.419  -7.4178   0.1103  -0.7895
 0M8  C1   C  CH3   0  -0.661  -8.7928   0.2402  -0.1484
 0M8  H1   H  HOH1  0   0.497   5.0005  -0.4406  -0.5198
 0M8  H2   H  HOH1  0   0.507   2.1965  -3.2988   0.2883
 0M8  H3   H  HCH1  0   0.354   3.1829   0.1668   1.6169
 0M8  H4   H  HOH1  0   0.498   4.3073   2.3890  -1.0350
 0M8  H5   H  HOH1  0   0.487   1.8544   0.3563  -1.8515
 0M8  H6   H  HCH2  0   0.240   1.1183  -1.1262   2.0454
 0M8  H7   H  HCH2  0   0.262   0.9178   0.6072   2.1495
 0M8  H8   H  HNH1  0   0.341   0.0808  -0.9722  -0.1550
 0M8  H10  H  HCH2  0   0.190  -1.4657  -1.0038   1.7551
 0M8  H11  H  HCH2  0   0.218  -1.3665   0.7481   1.6962
 0M8  H12  H  HCH2  0   0.218  -2.2332   0.7339  -0.6374
 0M8  H13  H  HCH2  0   0.214  -2.3241  -1.0176  -0.6022
 0M8  H14  H  HCH2  0   0.210  -3.9344  -0.8915   1.3172
 0M8  H15  H  HCH2  0   0.210  -3.8526   0.8553   1.2675
 0M8  H16  H  HCH2  0   0.207  -4.7489   0.8224  -1.0776
 0M8  H17  H  HCH2  0   0.208  -4.8516  -0.9233  -1.0065
 0M8  H18  H  HCH2  0   0.206  -6.4413  -0.7422   0.9269
 0M8  H19  H  HCH2  0   0.206  -6.3395   1.0022   0.8433
 0M8  H20  H  HCH2  0   0.210  -7.2608   0.9385  -1.4875
 0M8  H21  H  HCH2  0   0.210  -7.3761  -0.8034  -1.3906
 0M8  H22  H  HCH3  0   0.215  -8.8713   1.1646   0.4274
 0M8  H23  H  HCH3  0   0.226  -9.5870   0.2479  -0.8956
 0M8  H24  H  HCH3  0   0.215  -8.9891  -0.5884   0.5351

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
 0M8  C1  C2   single  1.523  0.020  1.523
 0M8  C2  C3   single  1.524  0.020  1.524
 0M8  C3  C4   single  1.524  0.020  1.524
 0M8  C4  C5   single  1.523  0.020  1.523
 0M8  C5  C6   single  1.523  0.020  1.523
 0M8  C7  C6   single  1.519  0.020  1.519
 0M8  C7  N1   single  1.451  0.020  1.451
 0M8  O2  P1   double  1.495  0.020  1.495
 0M8  O1  P1   single  1.596  0.020  1.596
 0M8  N1  C8   single  1.442  0.020  1.442
 0M8  C8  C9   single  1.535  0.020  1.535
 0M8  C9  P1   single  1.821  0.020  1.821
 0M8  C9  P2   single  1.826  0.020  1.826
 0M8  P1  O3   single  1.592  0.020  1.592
 0M8  O5  P2   double  1.480  0.020  1.480
 0M8  P2  O6   single  1.594  0.020  1.594
 0M8  P2  O4   single  1.619  0.020  1.619
 0M8  O1  H1   single  0.850  0.020  0.980
 0M8  O3  H2   single  0.850  0.020  0.980
 0M8  C9  H3   single  0.970  0.020  1.090
 0M8  O4  H4   single  0.850  0.020  0.980
 0M8  O6  H5   single  0.850  0.020  0.980
 0M8  C8  H6   single  0.970  0.020  1.090
 0M8  C8  H7   single  0.970  0.020  1.090
 0M8  N1  H8   single  0.890  0.020  1.040
 0M8  C7  H10  single  0.970  0.020  1.090
 0M8  C7  H11  single  0.970  0.020  1.090
 0M8  C6  H12  single  0.970  0.020  1.090
 0M8  C6  H13  single  0.970  0.020  1.090
 0M8  C5  H14  single  0.970  0.020  1.090
 0M8  C5  H15  single  0.970  0.020  1.090
 0M8  C4  H16  single  0.970  0.020  1.090
 0M8  C4  H17  single  0.970  0.020  1.090
 0M8  C3  H18  single  0.970  0.020  1.090
 0M8  C3  H19  single  0.970  0.020  1.090
 0M8  C2  H20  single  0.970  0.020  1.090
 0M8  C2  H21  single  0.970  0.020  1.090
 0M8  C1  H22  single  0.970  0.020  1.090
 0M8  C1  H23  single  0.970  0.020  1.090
 0M8  C1  H24  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
 0M8  H1   O1  P1   114.00  3.000
 0M8  C9   P1  O3   107.08  3.000
 0M8  O3   P1  O2   115.46  3.000
 0M8  C9   P1  O2   110.83  3.000
 0M8  O3   P1  O1    99.10  3.000
 0M8  C9   P1  O1   106.87  3.000
 0M8  O2   P1  O1   116.45  3.000
 0M8  H2   O3  P1   114.51  3.000
 0M8  H3   C9  C8   107.70  3.000
 0M8  H3   C9  P2   106.82  3.000
 0M8  C8   C9  P2   110.21  3.000
 0M8  H3   C9  P1   107.35  3.000
 0M8  P2   C9  P1   110.50  3.000
 0M8  C8   C9  P1   113.93  3.000
 0M8  O6   P2  O4   105.66  3.000
 0M8  O4   P2  O5   115.13  3.000
 0M8  O6   P2  O5   112.31  3.000
 0M8  O4   P2  C9    97.77  3.000
 0M8  O6   P2  C9   109.01  3.000
 0M8  O5   P2  C9   115.66  3.000
 0M8  H4   O4  P2   114.75  3.000
 0M8  H5   O6  P2   112.30  3.000
 0M8  H7   C8  H6   105.87  3.000
 0M8  H7   C8  N1   107.96  3.000
 0M8  H6   C8  N1   114.26  3.000
 0M8  H7   C8  C9   106.86  3.000
 0M8  H6   C8  C9   109.16  3.000
 0M8  N1   C8  C9   112.28  3.000
 0M8  H8   N1  C7   109.09  3.000
 0M8  H8   N1  C8   110.73  3.000
 0M8  C7   N1  C8   112.89  3.000
 0M8  H11  C7  H10  106.12  3.000
 0M8  H11  C7  C6   109.31  3.000
 0M8  H10  C7  C6   109.39  3.000
 0M8  H11  C7  N1   107.90  3.000
 0M8  H10  C7  N1   112.44  3.000
 0M8  C6   C7  N1   111.50  3.000
 0M8  H13  C6  H12  106.43  3.000
 0M8  H13  C6  C5   109.51  3.000
 0M8  H12  C6  C5   109.82  3.000
 0M8  H13  C6  C7   109.47  3.000
 0M8  H12  C6  C7   109.13  3.000
 0M8  C5   C6  C7   112.31  3.000
 0M8  H15  C5  H14  105.96  3.000
 0M8  H15  C5  C4   109.25  3.000
 0M8  H14  C5  C4   109.31  3.000
 0M8  H15  C5  C6   109.27  3.000
 0M8  H14  C5  C6   109.44  3.000
 0M8  C4   C5  C6   113.35  3.000
 0M8  H17  C4  H16  106.00  3.000
 0M8  H17  C4  C3   109.51  3.000
 0M8  H16  C4  C3   109.28  3.000
 0M8  H17  C4  C5   109.42  3.000
 0M8  H16  C4  C5   109.44  3.000
 0M8  C3   C4  C5   112.96  3.000
 0M8  H19  C3  H18  105.90  3.000
 0M8  H19  C3  C2   109.26  3.000
 0M8  H18  C3  C2   109.31  3.000
 0M8  H19  C3  C4   109.29  3.000
 0M8  H18  C3  C4   109.31  3.000
 0M8  C2   C3  C4   113.49  3.000
 0M8  H21  C2  H20  106.02  3.000
 0M8  H21  C2  C1   109.69  3.000
 0M8  H20  C2  C1   109.49  3.000
 0M8  H21  C2  C3   109.33  3.000
 0M8  H20  C2  C3   109.31  3.000
 0M8  C1   C2  C3   112.78  3.000
 0M8  H24  C1  H23  107.65  3.000
 0M8  H24  C1  H22  107.42  3.000
 0M8  H23  C1  H22  107.63  3.000
 0M8  H24  C1  C2   111.18  3.000
 0M8  H23  C1  C2   111.71  3.000
 0M8  H22  C1  C2   111.05  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
 0M8  Var_01  C8   C9  P1  O1  -153.84  30.0  1
 0M8  Var_02  N1   C8  C9  P1   -70.88  30.0  2
 0M8  Var_03  O5   P2  C9  P1   174.10  30.0  3
 0M8  Var_04  C7   N1  C8  C9  -169.34  30.0  1
 0M8  Var_05  C6   C7  N1  C8  -179.91  30.0  1
 0M8  Var_06  C5   C6  C7  N1  -177.84  30.0  3
 0M8  Var_07  C4   C5  C6  C7  -179.70  30.0  1
 0M8  Var_08  C3   C4  C5  C6  -178.75  30.0  1
 0M8  Var_09  C2   C3  C4  C5  -179.69  30.0  1
 0M8  Var_10  C1   C2  C3  C4  -179.22  30.0  1
 0M8  Var_11  H22  C1  C2  C3    60.00  30.0  3

