# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:24:25 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (1-azanyl-1-phosphono-decyl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(N)([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
 NT8  NT8  '(1-azanyl-1-phosphono-decyl)phosphonic acid'  ligand  40  19  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NT8
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
 NT8  N01   N  NH2    0  -0.832  -2.1721  -0.0914   1.9471
 NT8  C02   C  CT     0  -0.398  -2.2007  -0.1647   0.4756
 NT8  C03   C  CH2    0  -0.400  -0.8568  -0.6626  -0.0951
 NT8  C04   C  CH2    0  -0.415   0.4035   0.0786   0.3360
 NT8  C05   C  CH2    0  -0.404   1.6681  -0.5030  -0.2844
 NT8  C06   C  CH2    0  -0.408   2.9499   0.1196   0.2547
 NT8  C07   C  CH2    0  -0.410   4.2195  -0.4749  -0.3414
 NT8  C08   C  CH2    0  -0.411   5.4949   0.1136   0.2484
 NT8  C09   C  CH2    0  -0.406   6.7677  -0.4929  -0.3280
 NT8  C10   C  CH2    0  -0.419   8.0394   0.0841   0.2813
 NT8  C11   C  CH3    0  -0.662   9.3078  -0.5296  -0.2946
 NT8  P12   P  P      0   1.177  -3.4808  -1.4695   0.0585
 NT8  O13   O  O      0  -0.922  -4.8412  -1.0616   0.6407
 NT8  O14   O  OP    -1  -0.931  -3.4921  -1.6153  -1.4733
 NT8  O15   O  OP    -1  -0.943  -2.9382  -2.7425   0.7602
 NT8  P16   P  P      0   1.180  -2.5430   1.5674  -0.1632
 NT8  O17   O  OP    -1  -0.932  -1.6728   2.4854   0.7331
 NT8  O18   O  OP    -1  -0.926  -2.0964   1.5964  -1.6349
 NT8  O19   O  O      0  -0.917  -4.0371   1.8800   0.0087
 NT8  H011  H  HNH2   0   0.291  -1.8620  -0.9907   2.3010
 NT8  H012  H  HNH2   0   0.306  -1.4745   0.5915   2.2183
 NT8  H032  H  HCH2   0   0.153  -0.7360  -1.7160   0.1903
 NT8  H031  H  HCH2   0   0.179  -0.9262  -0.6457  -1.1832
 NT8  H041  H  HCH2   0   0.207   0.3122   1.1385   0.0966
 NT8  H042  H  HCH2   0   0.161   0.5043   0.0263   1.4272
 NT8  H051  H  HCH2   0   0.188   1.6956  -1.5850  -0.1049
 NT8  H052  H  HCH2   0   0.193   1.6335  -0.3846  -1.3739
 NT8  H061  H  HCH2   0   0.201   2.9348   1.2012   0.0781
 NT8  H062  H  HCH2   0   0.199   2.9747  -0.0036   1.3438
 NT8  H071  H  HCH2   0   0.203   4.2171  -1.5596  -0.1843
 NT8  H072  H  HCH2   0   0.204   4.2177  -0.3298  -1.4276
 NT8  H081  H  HCH2   0   0.205   5.5038   1.1978   0.0893
 NT8  H082  H  HCH2   0   0.204   5.4876  -0.0293   1.3351
 NT8  H091  H  HCH2   0   0.205   6.7535  -1.5780  -0.1751
 NT8  H092  H  HCH2   0   0.205   6.7846  -0.3431  -1.4134
 NT8  H101  H  HCH2   0   0.210   8.0541   1.1678   0.1283
 NT8  H102  H  HCH2   0   0.209   8.0198  -0.0660   1.3653
 NT8  H112  H  HCH3   0   0.225  10.2027  -0.0993   0.1566
 NT8  H111  H  HCH3   0   0.215   9.3375  -1.6075  -0.1240
 NT8  H113  H  HCH3   0   0.215   9.3708  -0.3678  -1.3725

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
 NT8  C11  C10   single  1.522  0.020  1.522
 NT8  C10  C09   single  1.524  0.020  1.524
 NT8  C09  C08   single  1.523  0.020  1.523
 NT8  C08  C07   single  1.523  0.020  1.523
 NT8  C07  C06   single  1.523  0.020  1.523
 NT8  C06  C05   single  1.524  0.020  1.524
 NT8  C05  C04   single  1.524  0.020  1.524
 NT8  C04  C03   single  1.524  0.020  1.524
 NT8  C03  C02   single  1.543  0.020  1.543
 NT8  O13  P12   deloc   1.535  0.020  1.535
 NT8  O15  P12   deloc   1.552  0.020  1.552
 NT8  C02  P12   single  1.875  0.020  1.875
 NT8  C02  N01   single  1.474  0.020  1.474
 NT8  C02  P16   single  1.878  0.020  1.878
 NT8  P12  O14   deloc   1.539  0.020  1.539
 NT8  O19  P16   deloc   1.536  0.020  1.536
 NT8  P16  O18   deloc   1.538  0.020  1.538
 NT8  P16  O17   deloc   1.550  0.020  1.550
 NT8  N01  H011  single  0.890  0.020  1.040
 NT8  N01  H012  single  0.890  0.020  1.040
 NT8  C03  H032  single  0.970  0.020  1.090
 NT8  C03  H031  single  0.970  0.020  1.090
 NT8  C04  H041  single  0.970  0.020  1.090
 NT8  C04  H042  single  0.970  0.020  1.090
 NT8  C05  H051  single  0.970  0.020  1.090
 NT8  C05  H052  single  0.970  0.020  1.090
 NT8  C06  H061  single  0.970  0.020  1.090
 NT8  C06  H062  single  0.970  0.020  1.090
 NT8  C07  H071  single  0.970  0.020  1.090
 NT8  C07  H072  single  0.970  0.020  1.090
 NT8  C08  H081  single  0.970  0.020  1.090
 NT8  C08  H082  single  0.970  0.020  1.090
 NT8  C09  H091  single  0.970  0.020  1.090
 NT8  C09  H092  single  0.970  0.020  1.090
 NT8  C10  H101  single  0.970  0.020  1.090
 NT8  C10  H102  single  0.970  0.020  1.090
 NT8  C11  H112  single  0.970  0.020  1.090
 NT8  C11  H111  single  0.970  0.020  1.090
 NT8  C11  H113  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
 NT8  H012  N01  H011  107.07  3.000
 NT8  H012  N01  C02   108.31  3.000
 NT8  H011  N01  C02   108.07  3.000
 NT8  P16   C02  P12   116.22  3.000
 NT8  P16   C02  C03   109.31  3.000
 NT8  P12   C02  C03   106.73  3.000
 NT8  P16   C02  N01   107.30  3.000
 NT8  P12   C02  N01   105.67  3.000
 NT8  C03   C02  N01   111.63  3.000
 NT8  H031  C03  H032  106.33  3.000
 NT8  H031  C03  C04   109.11  3.000
 NT8  H032  C03  C04   107.57  3.000
 NT8  H031  C03  C02   107.98  3.000
 NT8  H032  C03  C02   108.02  3.000
 NT8  C04   C03  C02   117.30  3.000
 NT8  H042  C04  H041  105.81  3.000
 NT8  H042  C04  C05   108.09  3.000
 NT8  H041  C04  C05   110.55  3.000
 NT8  H042  C04  C03   109.52  3.000
 NT8  H041  C04  C03   109.96  3.000
 NT8  C05   C04  C03   112.67  3.000
 NT8  H052  C05  H051  105.66  3.000
 NT8  H052  C05  C06   109.51  3.000
 NT8  H051  C05  C06   108.91  3.000
 NT8  H052  C05  C04   109.70  3.000
 NT8  H051  C05  C04   109.31  3.000
 NT8  C06   C05  C04   113.46  3.000
 NT8  H062  C06  H061  105.74  3.000
 NT8  H062  C06  C07   109.03  3.000
 NT8  H061  C06  C07   109.49  3.000
 NT8  H062  C06  C05   108.94  3.000
 NT8  H061  C06  C05   109.55  3.000
 NT8  C07   C06  C05   113.78  3.000
 NT8  H072  C07  H071  105.85  3.000
 NT8  H072  C07  C08   109.51  3.000
 NT8  H071  C07  C08   109.19  3.000
 NT8  H072  C07  C06   109.56  3.000
 NT8  H071  C07  C06   109.16  3.000
 NT8  C08   C07  C06   113.30  3.000
 NT8  H082  C08  H081  105.84  3.000
 NT8  H082  C08  C09   109.20  3.000
 NT8  H081  C08  C09   109.40  3.000
 NT8  H082  C08  C07   109.15  3.000
 NT8  H081  C08  C07   109.44  3.000
 NT8  C09   C08  C07   113.53  3.000
 NT8  H092  C09  H091  105.89  3.000
 NT8  H092  C09  C10   109.35  3.000
 NT8  H091  C09  C10   109.27  3.000
 NT8  H092  C09  C08   109.47  3.000
 NT8  H091  C09  C08   109.31  3.000
 NT8  C10   C09  C08   113.29  3.000
 NT8  H102  C10  H101  105.93  3.000
 NT8  H102  C10  C11   109.53  3.000
 NT8  H101  C10  C11   109.58  3.000
 NT8  H102  C10  C09   109.22  3.000
 NT8  H101  C10  C09   109.29  3.000
 NT8  C11   C10  C09   113.05  3.000
 NT8  H113  C11  H111  107.40  3.000
 NT8  H113  C11  H112  107.62  3.000
 NT8  H111  C11  H112  107.61  3.000
 NT8  H113  C11  C10   111.21  3.000
 NT8  H111  C11  C10   111.20  3.000
 NT8  H112  C11  C10   111.60  3.000
 NT8  O15   P12  O14   112.03  3.000
 NT8  O14   P12  O13   113.34  3.000
 NT8  O15   P12  O13   110.88  3.000
 NT8  O14   P12  C02   107.00  3.000
 NT8  O15   P12  C02   103.39  3.000
 NT8  O13   P12  C02   109.62  3.000
 NT8  O19   P16  O18   112.68  3.000
 NT8  O18   P16  O17   112.27  3.000
 NT8  O19   P16  O17   111.15  3.000
 NT8  O17   P16  C02   104.31  3.000
 NT8  O18   P16  C02   106.86  3.000
 NT8  O19   P16  C02   109.08  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
 NT8  Var_01  C04   C03  C02  N01   -53.47  30.0  2
 NT8  Var_02  O13   P12  C02  N01    59.12  30.0  3
 NT8  Var_03  O19   P16  C02  N01   -77.18  30.0  3
 NT8  Var_04  C05   C04  C03  C02   179.78  30.0  1
 NT8  Var_05  C06   C05  C04  C03  -173.44  30.0  1
 NT8  Var_06  C07   C06  C05  C04   178.91  30.0  1
 NT8  Var_07  C08   C07  C06  C05  -177.53  30.0  1
 NT8  Var_08  C09   C08  C07  C06   179.08  30.0  1
 NT8  Var_09  C10   C09  C08  C07  -179.10  30.0  1
 NT8  Var_10  C11   C10  C09  C08   179.77  30.0  1
 NT8  Var_11  H011  N01  C02  C03   -52.55  30.0  3
 NT8  Var_12  H112  C11  C10  C09   179.93  30.0  3

