# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:44:03 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
#
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
 722  722  1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium  ligand  50  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_722
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
 722  O1    O  OH1   0  -0.734  -5.5097  -0.9735   1.5176
 722  P1    P  P     0   1.422  -5.0463   0.2647   0.6139
 722  O3    O  O     0  -0.675  -6.1170   0.6631  -0.3174
 722  O2    O  OH1   0  -0.754  -4.4591   1.3685   1.6170
 722  C1    C  CH1   0  -0.872  -3.4973  -0.2685  -0.2046
 722  P2    P  P     0   1.406  -2.5190   1.1015  -0.9286
 722  O4    O  OH1   0  -0.725  -3.6739   2.0571  -1.4706
 722  O5    O  OH1   0  -0.743  -1.8046   1.8353   0.3017
 722  O6    O  O     0  -0.681  -1.5025   0.6405  -1.8969
 722  C2    C  CH2   0  -0.353  -2.6392  -1.1370   0.7261
 722  N1    N  NR6   1  -0.390  -1.3788  -1.5592   0.0914
 722  C7    C  CR16  0  -0.017  -0.2320  -1.0103   0.4902
 722  C6    C  CR6   0   0.331   0.9695  -1.3465  -0.1243
 722  C5    C  CR16  0  -0.239   0.9432  -2.2793  -1.1577
 722  C4    C  CR16  0  -0.314  -0.2710  -2.8303  -1.5362
 722  C3    C  CR16  0   0.050  -1.4303  -2.4550  -0.9048
 722  O7    O  O2    0  -0.455   2.0442  -0.7289   0.3443
 722  C8    C  CH2   0  -0.189   3.3232  -1.0118  -0.2315
 722  C9    C  CH2   0  -0.458   4.3337  -0.0962   0.4220
 722  C10   C  CH2   0  -0.426   5.7437  -0.3479  -0.0999
 722  C11   C  CH2   0  -0.413   6.7626   0.6083   0.5079
 722  C12   C  CH2   0  -0.406   8.1870   0.3520   0.0332
 722  C13   C  CH2   0  -0.419   9.1996   1.3251   0.6251
 722  C14   C  CH3   0  -0.662  10.6243   1.0503   0.1639
 722  HO1   H  HOH1  0   0.501  -5.1238  -1.0484   2.4004
 722  HO2   H  HOH1  0   0.511  -5.1169   1.8962   2.0940
 722  H1    H  HCH1  0   0.370  -3.8353  -0.8757  -1.0526
 722  HO4   H  HOH1  0   0.507  -3.3617   2.8289  -1.9664
 722  HO5   H  HOH1  0   0.496  -2.3920   2.2433   0.9543
 722  H2    H  HCH2  0   0.320  -2.3763  -0.6162   1.6438
 722  H2A   H  HCH2  0   0.344  -3.1766  -2.0433   0.9955
 722  H7    H  HCR6  0   0.355  -0.2682  -0.2992   1.3024
 722  H5    H  HCR6  0   0.332   1.8454  -2.5872  -1.6675
 722  H4    H  HCR6  0   0.321  -0.3177  -3.5591  -2.3309
 722  H3    H  HCR6  0   0.351  -2.3990  -2.8570  -1.1597
 722  H8    H  HCH2  0   0.241   3.5777  -2.0630  -0.0607
 722  H8A   H  HCH2  0   0.240   3.2908  -0.8397  -1.3123
 722  H9    H  HCH2  0   0.235   4.0515   0.9436   0.2335
 722  H9A   H  HCH2  0   0.236   4.3119  -0.2451   1.5052
 722  H10   H  HCH2  0   0.219   6.0363  -1.3803   0.1178
 722  H10A  H  HCH2  0   0.219   5.7598  -0.2475  -1.1902
 722  H11   H  HCH2  0   0.211   6.4785   1.6381   0.2656
 722  H11A  H  HCH2  0   0.211   6.7242   0.5318   1.6001
 722  H12   H  HCH2  0   0.207   8.4771  -0.6729   0.2899
 722  H12A  H  HCH2  0   0.207   8.2249   0.4126  -1.0603
 722  H13   H  HCH2  0   0.211   8.9185   2.3476   0.3548
 722  H13A  H  HCH2  0   0.210   9.1509   1.2767   1.7174
 722  H14   H  HCH3  0   0.226  11.3310   1.7585   0.5982
 722  H14A  H  HCH3  0   0.216  10.9454   0.0466   0.4490
 722  H14B  H  HCH3  0   0.216  10.7088   1.1255  -0.9220

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
 722  O1   P1    single    1.601  0.020  1.601
 722  O1   HO1   single    0.850  0.020  0.980
 722  C1   P1    single    1.831  0.020  1.831
 722  O3   P1    double    1.474  0.020  1.474
 722  P1   O2    single    1.603  0.020  1.603
 722  O2   HO2   single    0.850  0.020  0.980
 722  P2   C1    single    1.833  0.020  1.833
 722  C1   C2    single    1.535  0.020  1.535
 722  C1   H1    single    0.970  0.020  1.090
 722  O6   P2    double    1.478  0.020  1.478
 722  O5   P2    single    1.601  0.020  1.601
 722  O4   P2    single    1.594  0.020  1.594
 722  O4   HO4   single    0.850  0.020  0.980
 722  O5   HO5   single    0.850  0.020  0.980
 722  N1   C2    single    1.473  0.020  1.473
 722  C2   H2    single    0.970  0.020  1.090
 722  C2   H2A   single    0.970  0.020  1.090
 722  C7   N1    aromatic  1.332  0.020  1.332
 722  C3   N1    aromatic  1.341  0.020  1.341
 722  C6   C7    aromatic  1.391  0.020  1.391
 722  C7   H7    single    0.930  0.020  1.080
 722  O7   C6    single    1.325  0.020  1.325
 722  C5   C6    aromatic  1.392  0.020  1.392
 722  C5   C4    aromatic  1.386  0.020  1.386
 722  C5   H5    single    0.930  0.020  1.080
 722  C4   C3    aromatic  1.372  0.020  1.372
 722  C4   H4    single    0.930  0.020  1.080
 722  C3   H3    single    0.930  0.020  1.080
 722  C8   O7    single    1.431  0.020  1.431
 722  C8   C9    single    1.512  0.020  1.512
 722  C8   H8    single    0.970  0.020  1.090
 722  C8   H8A   single    0.970  0.020  1.090
 722  C10  C9    single    1.524  0.020  1.524
 722  C9   H9    single    0.970  0.020  1.090
 722  C9   H9A   single    0.970  0.020  1.090
 722  C11  C10   single    1.524  0.020  1.524
 722  C10  H10   single    0.970  0.020  1.090
 722  C10  H10A  single    0.970  0.020  1.090
 722  C11  C12   single    1.523  0.020  1.523
 722  C11  H11   single    0.970  0.020  1.090
 722  C11  H11A  single    0.970  0.020  1.090
 722  C13  C12   single    1.524  0.020  1.524
 722  C12  H12   single    0.970  0.020  1.090
 722  C12  H12A  single    0.970  0.020  1.090
 722  C14  C13   single    1.522  0.020  1.522
 722  C13  H13   single    0.970  0.020  1.090
 722  C13  H13A  single    0.970  0.020  1.090
 722  C14  H14   single    0.970  0.020  1.090
 722  C14  H14A  single    0.970  0.020  1.090
 722  C14  H14B  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
 722  HO1   O1   P1    117.39  3.000
 722  C1    P1   O2     99.81  3.000
 722  O2    P1   O3    118.38  3.000
 722  C1    P1   O3    114.25  3.000
 722  O2    P1   O1    106.58  3.000
 722  O3    P1   O1    110.82  3.000
 722  C1    P1   O1    105.78  3.000
 722  HO2   O2   P1    115.75  3.000
 722  H1    C1   C2    109.14  3.000
 722  H1    C1   P2    105.84  3.000
 722  C2    C1   P2    111.35  3.000
 722  H1    C1   P1    104.26  3.000
 722  C2    C1   P1    111.50  3.000
 722  P2    C1   P1    114.23  3.000
 722  O6    P2   O5    109.85  3.000
 722  O5    P2   O4    108.05  3.000
 722  O6    P2   O4    117.56  3.000
 722  O4    P2   C1    101.29  3.000
 722  O5    P2   C1    106.10  3.000
 722  O6    P2   C1    113.14  3.000
 722  HO4   O4   P2    114.70  3.000
 722  HO5   O5   P2    116.14  3.000
 722  H2A   C2   H2    108.03  3.000
 722  H2A   C2   N1    106.90  3.000
 722  H2    C2   N1    107.10  3.000
 722  H2A   C2   C1    110.20  3.000
 722  H2    C2   C1    112.08  3.000
 722  N1    C2   C1    112.28  3.000
 722  C3    N1   C7    122.05  3.000
 722  C3    N1   C2    118.61  3.000
 722  C7    N1   C2    119.30  3.000
 722  H7    C7   C6    121.36  3.000
 722  H7    C7   N1    117.86  3.000
 722  C6    C7   N1    120.78  3.000
 722  O7    C6   C5    126.16  3.000
 722  C5    C6   C7    118.27  3.000
 722  O7    C6   C7    115.58  3.000
 722  H5    C5   C4    119.28  3.000
 722  H5    C5   C6    121.67  3.000
 722  C4    C5   C6    119.05  3.000
 722  H4    C4   C3    119.13  3.000
 722  H4    C4   C5    120.49  3.000
 722  C3    C4   C5    120.37  3.000
 722  H3    C3   C4    123.21  3.000
 722  H3    C3   N1    117.31  3.000
 722  C4    C3   N1    119.48  3.000
 722  C8    O7   C6    119.37  3.000
 722  H8A   C8   H8    108.17  3.000
 722  H8A   C8   C9    110.56  3.000
 722  H8    C8   C9    111.01  3.000
 722  H8A   C8   O7    109.86  3.000
 722  H8    C8   O7    109.56  3.000
 722  C9    C8   O7    107.68  3.000
 722  H9A   C9   H9    107.15  3.000
 722  H9A   C9   C10   109.57  3.000
 722  H9    C9   C10   109.67  3.000
 722  H9A   C9   C8    109.41  3.000
 722  H9    C9   C8    109.19  3.000
 722  C10   C9   C8    111.73  3.000
 722  H10A  C10  H10   106.29  3.000
 722  H10A  C10  C11   109.25  3.000
 722  H10   C10  C11   109.49  3.000
 722  H10A  C10  C9    109.84  3.000
 722  H10   C10  C9    109.56  3.000
 722  C11   C10  C9    112.23  3.000
 722  H11A  C11  H11   106.09  3.000
 722  H11A  C11  C12   109.38  3.000
 722  H11   C11  C12   109.38  3.000
 722  H11A  C11  C10   109.29  3.000
 722  H11   C11  C10   109.16  3.000
 722  C12   C11  C10   113.29  3.000
 722  H12A  C12  H12   106.05  3.000
 722  H12A  C12  C13   109.23  3.000
 722  H12   C12  C13   109.29  3.000
 722  H12A  C12  C11   109.52  3.000
 722  H12   C12  C11   109.39  3.000
 722  C13   C12  C11   113.13  3.000
 722  H13A  C13  H13   106.04  3.000
 722  H13A  C13  C14   109.63  3.000
 722  H13   C13  C14   109.52  3.000
 722  H13A  C13  C12   109.26  3.000
 722  H13   C13  C12   109.27  3.000
 722  C14   C13  C12   112.88  3.000
 722  H14B  C14  H14A  107.48  3.000
 722  H14B  C14  H14   107.52  3.000
 722  H14A  C14  H14   107.60  3.000
 722  H14B  C14  C13   111.18  3.000
 722  H14A  C14  C13   111.23  3.000
 722  H14   C14  C13   111.62  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
 722  CONST_01  C5   C6   C7   N1      0.00   0.0  0
 722  CONST_02  C5   C4   C3   N1      0.00   0.0  0
 722  CONST_03  C4   C3   N1   C7      0.00   0.0  0
 722  CONST_04  C4   C5   C6   C7      0.00   0.0  0
 722  CONST_05  C3   N1   C7   C6      0.00   0.0  0
 722  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 722  CONST_07  C6   C7   N1   C2    180.00   0.0  0
 722  CONST_08  C4   C3   N1   C2    180.00   0.0  0
 722  CONST_09  O7   C6   C7   N1    180.00   0.0  0
 722  CONST_10  O7   C6   C5   C4    180.00   0.0  0
 722  CONST_11  H4   C4   C3   N1    180.00   0.0  0
 722  CONST_12  H3   C3   N1   C7    180.00   0.0  0
 722  CONST_13  H5   C5   C6   C7    180.00   0.0  0
 722  CONST_14  H7   C7   C6   C5    180.00   0.0  0
 722  Var_01    C7   N1   C2   C1    107.60  30.0  2
 722  Var_02    N1   C2   C1   P1   -179.15  30.0  3
 722  Var_03    C9   C8   O7   C6    175.78  30.0  2
 722  Var_04    P2   C1   P1   O1   -164.08  30.0  3
 722  Var_05    O6   P2   C1   P1   -163.58  30.0  2
 722  Var_06    C10  C9   C8   O7    178.45  30.0  3
 722  Var_07    C11  C10  C9   C8    177.59  30.0  1
 722  Var_08    C12  C11  C10  C9    178.35  30.0  1
 722  Var_09    C13  C12  C11  C10   179.03  30.0  3
 722  Var_10    C14  C13  C12  C11   179.10  30.0  1
 722  Var_11    H14  C14  C13  C12   179.92  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
 722  plan-1  C2  0.020
 722  plan-1  N1  0.020
 722  plan-1  C7  0.020
 722  plan-1  C6  0.020
 722  plan-1  C5  0.020
 722  plan-1  C4  0.020
 722  plan-1  C3  0.020
 722  plan-1  O7  0.020
 722  plan-1  H7  0.020
 722  plan-1  H5  0.020
 722  plan-1  H4  0.020
 722  plan-1  H3  0.020

