# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 11:07:39 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  46  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 PERFECT
;

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  OP    -1  -0.924  -5.4175  -1.2191   1.3423
 722  P1    P  P      0   1.179  -5.0421   0.1390   0.7089
 722  O3    O  O      0  -0.910  -6.0000   0.5378  -0.4185
 722  O2    O  OP    -1  -0.914  -4.8170   1.2291   1.7631
 722  C1    C  CH1    0  -0.750  -3.3822  -0.1874  -0.1050
 722  P2    P  P      0   1.194  -2.4038   1.2947  -0.6785
 722  O4    O  OP    -1  -0.892  -3.3648   2.2321  -1.4110
 722  O5    O  OP    -1  -0.901  -1.7743   1.8964   0.5924
 722  O6    O  O      0  -0.892  -1.3254   0.7002  -1.6140
 722  C2    C  CH2    0  -0.329  -2.5611  -1.0266   0.8544
 722  N1    N  NR6    1  -0.364  -1.2912  -1.5187   0.2678
 722  C7    C  CR16   0   0.018  -0.2179  -0.7438   0.3088
 722  C6    C  CR6    0   0.305   0.9838  -1.1622  -0.2650
 722  C5    C  CR16   0  -0.263   1.0138  -2.3655  -0.9461
 722  C4    C  CR16   0  -0.341  -0.1540  -3.1237  -1.0161
 722  C3    C  CR16   0   0.025  -1.2936  -2.6863  -0.3972
 722  O7    O  O2     0  -0.467   2.0149  -0.3307  -0.0909
 722  C8    C  CH2    0  -0.179   3.3134  -0.7560  -0.4923
 722  C9    C  CH2    0  -0.457   4.3290   0.2115   0.0754
 722  C10   C  CH2    0  -0.426   5.7478  -0.1815  -0.3212
 722  C11   C  CH2    0  -0.413   6.8103   0.6712   0.3606
 722  C12   C  CH2    0  -0.406   8.2281   0.2812  -0.0384
 722  C13   C  CH2    0  -0.421   9.3021   1.0831   0.6861
 722  C14   C  CH3    0  -0.661  10.7131   0.6835   0.2765
 722  H1    H  HCH1   0   0.174  -3.6021  -0.8075  -0.9860
 722  H2    H  HCH2   0   0.249  -2.2983  -0.4430   1.7344
 722  H2A   H  HCH2   0   0.246  -3.1103  -1.9075   1.1798
 722  H7    H  HCR6   0   0.321  -0.3158   0.2013   0.8297
 722  H5    H  HCR6   0   0.309   1.9105  -2.7301  -1.4275
 722  H4    H  HCR6   0   0.298  -0.1654  -4.0651  -1.5448
 722  H3    H  HCR6   0   0.319  -2.2183  -3.2430  -0.4010
 722  H8    H  HCH2   0   0.228   3.5097  -1.7657  -0.1141
 722  H8A   H  HCH2   0   0.231   3.3748  -0.7916  -1.5859
 722  H9    H  HCH2   0   0.235   4.1132   1.2249  -0.2737
 722  H9A   H  HCH2   0   0.230   4.2424   0.2209   1.1659
 722  H10   H  HCH2   0   0.216   5.9184  -1.2332  -0.0675
 722  H10A  H  HCH2   0   0.219   5.8586  -0.1075  -1.4080
 722  H11   H  HCH2   0   0.212   6.6431   1.7275   0.1248
 722  H11A  H  HCH2   0   0.210   6.7015   0.5804   1.4470
 722  H12   H  HCH2   0   0.207   8.3778  -0.7857   0.1615
 722  H12A  H  HCH2   0   0.208   8.3476   0.4064  -1.1203
 722  H13   H  HCH2   0   0.211   9.1527   2.1499   0.4925
 722  H13A  H  HCH2   0   0.211   9.1829   0.9519   1.7663
 722  H14   H  HCH3   0   0.225  11.4667   1.2647   0.8091
 722  H14A  H  HCH3   0   0.216  10.8996  -0.3712   0.4866
 722  H14B  H  HCH3   0   0.216  10.8708   0.8385  -0.7924

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    deloc     1.545  0.020  1.545
 722  C1   P1    single    1.877  0.020  1.877
 722  O3   P1    deloc     1.532  0.020  1.532
 722  P1   O2    deloc     1.533  0.020  1.533
 722  P2   C1    single    1.866  0.020  1.866
 722  C1   C2    single    1.516  0.020  1.516
 722  C1   H1    single    0.970  0.020  1.090
 722  O6   P2    deloc     1.546  0.020  1.546
 722  O5   P2    deloc     1.541  0.020  1.541
 722  O4   P2    deloc     1.529  0.020  1.529
 722  N1   C2    single    1.483  0.020  1.483
 722  C2   H2    single    0.970  0.020  1.090
 722  C2   H2A   single    0.970  0.020  1.090
 722  C7   N1    aromatic  1.324  0.020  1.324
 722  C3   N1    aromatic  1.344  0.020  1.344
 722  C6   C7    aromatic  1.396  0.020  1.396
 722  C7   H7    single    0.930  0.020  1.080
 722  O7   C6    single    1.336  0.020  1.336
 722  C5   C6    aromatic  1.383  0.020  1.383
 722  C5   C4    aromatic  1.394  0.020  1.394
 722  C5   H5    single    0.930  0.020  1.080
 722  C4   C3    aromatic  1.369  0.020  1.369
 722  C4   H4    single    0.930  0.020  1.080
 722  C3   H3    single    0.930  0.020  1.080
 722  C8   O7    single    1.424  0.020  1.424
 722  C8   C9    single    1.513  0.020  1.513
 722  C8   H8    single    0.970  0.020  1.090
 722  C8   H8A   single    0.970  0.020  1.090
 722  C10  C9    single    1.525  0.020  1.525
 722  C9   H9    single    0.970  0.020  1.090
 722  C9   H9A   single    0.970  0.020  1.090
 722  C11  C10   single    1.523  0.020  1.523
 722  C10  H10   single    0.970  0.020  1.090
 722  C10  H10A  single    0.970  0.020  1.090
 722  C11  C12   single    1.524  0.020  1.524
 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    1.523  0.020  1.523
 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  C1    P1   O2    106.97  3.000
 722  O2    P1   O3    114.37  3.000
 722  C1    P1   O3    106.20  3.000
 722  O2    P1   O1    112.27  3.000
 722  O3    P1   O1    112.25  3.000
 722  C1    P1   O1    103.87  3.000
 722  H1    C1   C2    107.65  3.000
 722  H1    C1   P2    107.85  3.000
 722  C2    C1   P2    110.49  3.000
 722  H1    C1   P1    105.58  3.000
 722  C2    C1   P1    107.50  3.000
 722  P2    C1   P1    117.30  3.000
 722  O6    P2   O5    111.36  3.000
 722  O5    P2   O4    114.36  3.000
 722  O6    P2   O4    112.58  3.000
 722  O4    P2   C1    107.73  3.000
 722  O5    P2   C1    105.72  3.000
 722  O6    P2   C1    104.25  3.000
 722  H2A   C2   H2    108.32  3.000
 722  H2A   C2   N1    106.38  3.000
 722  H2    C2   N1    106.92  3.000
 722  H2A   C2   C1    111.35  3.000
 722  H2    C2   C1    110.22  3.000
 722  N1    C2   C1    113.40  3.000
 722  C3    N1   C7    121.68  3.000
 722  C3    N1   C2    118.86  3.000
 722  C7    N1   C2    119.18  3.000
 722  H7    C7   C6    122.47  3.000
 722  H7    C7   N1    116.87  3.000
 722  C6    C7   N1    120.63  3.000
 722  O7    C6   C5    126.08  3.000
 722  C5    C6   C7    118.81  3.000
 722  O7    C6   C7    115.10  3.000
 722  H5    C5   C4    119.28  3.000
 722  H5    C5   C6    122.05  3.000
 722  C4    C5   C6    118.67  3.000
 722  H4    C4   C3    119.43  3.000
 722  H4    C4   C5    120.50  3.000
 722  C3    C4   C5    120.07  3.000
 722  H3    C3   C4    123.16  3.000
 722  H3    C3   N1    116.84  3.000
 722  C4    C3   N1    120.00  3.000
 722  C8    O7   C6    118.75  3.000
 722  H8A   C8   H8    107.72  3.000
 722  H8A   C8   C9    110.95  3.000
 722  H8    C8   C9    109.84  3.000
 722  H8A   C8   O7    110.00  3.000
 722  H8    C8   O7    109.96  3.000
 722  C9    C8   O7    108.38  3.000
 722  H9A   C9   H9    107.14  3.000
 722  H9A   C9   C10   109.58  3.000
 722  H9    C9   C10   109.84  3.000
 722  H9A   C9   C8    109.05  3.000
 722  H9    C9   C8    109.90  3.000
 722  C10   C9   C8    111.23  3.000
 722  H10A  C10  H10   106.20  3.000
 722  H10A  C10  C11   109.62  3.000
 722  H10   C10  C11   108.98  3.000
 722  H10A  C10  C9    109.57  3.000
 722  H10   C10  C9    109.40  3.000
 722  C11   C10  C9    112.85  3.000
 722  H11A  C11  H11   106.16  3.000
 722  H11A  C11  C12   109.33  3.000
 722  H11   C11  C12   109.43  3.000
 722  H11A  C11  C10   109.15  3.000
 722  H11   C11  C10   109.69  3.000
 722  C12   C11  C10   112.86  3.000
 722  H12A  C12  H12   106.05  3.000
 722  H12A  C12  C13   109.42  3.000
 722  H12   C12  C13   109.23  3.000
 722  H12A  C12  C11   109.32  3.000
 722  H12   C12  C11   109.19  3.000
 722  C13   C12  C11   113.37  3.000
 722  H13A  C13  H13   106.05  3.000
 722  H13A  C13  C14   109.57  3.000
 722  H13   C13  C14   109.55  3.000
 722  H13A  C13  C12   109.23  3.000
 722  H13   C13  C12   109.43  3.000
 722  C14   C13  C12   112.78  3.000
 722  H14B  C14  H14A  107.52  3.000
 722  H14B  C14  H14   107.62  3.000
 722  H14A  C14  H14   107.63  3.000
 722  H14B  C14  C13   111.11  3.000
 722  H14A  C14  C13   111.11  3.000
 722  H14   C14  C13   111.66  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     85.78  30.0  2
 722  Var_02    N1   C2   C1   P1    172.11  30.0  3
 722  Var_03    C9   C8   O7   C6   -167.79  30.0  2
 722  Var_04    P2   C1   P1   O1   -167.31  30.0  3
 722  Var_05    O6   P2   C1   P1   -165.23  30.0  3
 722  Var_06    C10  C9   C8   O7   -179.78  30.0  3
 722  Var_07    C11  C10  C9   C8   -173.37  30.0  1
 722  Var_08    C12  C11  C10  C9   -179.84  30.0  1
 722  Var_09    C13  C12  C11  C10  -177.30  30.0  3
 722  Var_10    C14  C13  C12  C11  -179.94  30.0  1
 722  Var_11    H14  C14  C13  C12  -179.72  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

