# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Oct 21 13:31:36 2020
#
#   Inital geometry file: a 129 line input string
#   Ligand name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[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
FPP        FPP '(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate' ligand 49 24 .
2020-10-21 2020-10-21
;
CIF prepared directly in eLBOW
;
#
data_comp_FPP
#
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
FPP         C1     C   CH2    0    .       1.2440    0.4590   -1.5310
FPP         O1     O   O2     0    .      -0.0460    0.3470   -2.1350
FPP         C2     C   C1     0    .       1.0930    0.5240   -0.0330
FPP         C3     C   C      0    .       1.8820   -0.1840    0.7350
FPP         C4     C   CH3    0    .       3.0120   -0.9750    0.1300
FPP         C5     C   CH2    0    .       1.6580   -0.2090    2.2250
FPP         C6     C   CH2    0    .       0.7070   -1.3540    2.5790
FPP         C7     C   C1     0    .       0.4840   -1.3790    4.0700
FPP         C8     C   C      0    .      -0.7340   -1.3440    4.5500
FPP         C10    C   CH3    0    .      -1.9140   -1.4080    3.6150
FPP         C9     C   CH2    0    .      -0.9550   -1.2400    6.0370
FPP         C11    C   CH2    0    .      -1.0280    0.2330    6.4400
FPP         C12    C   C1     0    .      -1.2490    0.3370    7.9270
FPP         C13    C   C      0    .      -0.4320    1.0500    8.6620
FPP         C14    C   CH3    0    .      -0.5760    1.0520   10.1630
FPP         C15    C   CH3    0    .       0.6490    1.8690    8.0080
FPP         PA     P   P      0    .       0.1890    0.2830   -3.7260
FPP         O1A    O   O      0    .       0.8730    1.5170   -4.1740
FPP         O2A    O   OP    -1    .       1.1000   -0.9940   -4.0830
FPP         O3A    O   O2     0    .      -1.2310    0.1550   -4.4740
FPP         PB     P   P      0    .      -0.9220    0.0970   -6.0530
FPP         O1B    O   O      0    .      -0.0670   -1.0750   -6.3450
FPP         O2B    O   OP    -1    .      -2.3050   -0.0310   -6.8660
FPP         O3B    O   OP    -1    .      -0.1590    1.4420   -6.5010
FPP         H11    H   HCH2   0    .       1.7340    1.3660   -1.8860
FPP        H12A    H   HCH2   0    .       1.8470   -0.4070   -1.7980
FPP         H2     H   H      0    .       0.3350    1.1550    0.4060
FPP         H41    H   HCH3   0    .       3.7180   -0.2940   -0.3450
FPP         H42    H   HCH3   0    .       3.5220   -1.5380    0.9120
FPP         H43    H   HCH3   0    .       2.6150   -1.6650   -0.6140
FPP         H51    H   HCH2   0    .       1.2210    0.7370    2.5430
FPP         H52    H   HCH2   0    .       2.6110   -0.3580    2.7330
FPP         H61    H   HCH2   0    .       1.1440   -2.3010    2.2620
FPP         H62    H   HCH2   0    .      -0.2450   -1.2050    2.0720
FPP         H7     H   H      0    .       1.3280   -1.4260    4.7410
FPP        H101    H   HCH3   0    .      -1.8330   -2.2940    2.9870
FPP        H102    H   HCH3   0    .      -2.8350   -1.4570    4.1960
FPP        H103    H   HCH3   0    .      -1.9290   -0.5170    2.9870
FPP         H91    H   HCH2   0    .      -0.1280   -1.7200    6.5610
FPP         H92    H   HCH2   0    .      -1.8890   -1.7360    6.3010
FPP        H111    H   HCH2   0    .      -1.8540    0.7130    5.9160
FPP        H112    H   HCH2   0    .      -0.0930    0.7280    6.1760
FPP         H12    H   H      0    .      -2.0800   -0.1760    8.3870
FPP        H141    H   HCH3   0    .       0.1840    1.6980   10.6000
FPP        H142    H   HCH3   0    .      -1.5650    1.4220   10.4320
FPP        H143    H   HCH3   0    .      -0.4520    0.0370   10.5410
FPP        H151    H   HCH3   0    .       0.2040    2.5350    7.2680
FPP        H152    H   HCH3   0    .       1.1650    2.4610    8.7650
FPP        H153    H   HCH3   0    .       1.3610    1.2050    7.5180
#
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
FPP   C1      O1    single        1.464 0.020     1.464
FPP   C1      C2    single        1.487 0.010     1.487
FPP   C1      H11   single        0.970 0.015     1.090
FPP   C1     H12A   single        0.970 0.015     1.090
FPP   O1      PA    single        1.579 0.015     1.579
FPP   C2      C3    double        1.327 0.010     1.327
FPP   C2      H2    single        0.930 0.012     1.080
FPP   C3      C4    single        1.502 0.012     1.502
FPP   C3      C5    single        1.509 0.011     1.509
FPP   C4      H41   single        0.970 0.013     1.090
FPP   C4      H42   single        0.970 0.013     1.090
FPP   C4      H43   single        0.970 0.013     1.090
FPP   C5      C6    single        1.538 0.013     1.538
FPP   C5      H51   single        0.970 0.018     1.090
FPP   C5      H52   single        0.970 0.018     1.090
FPP   C6      C7    single        1.500 0.018     1.500
FPP   C6      H61   single        0.970 0.015     1.090
FPP   C6      H62   single        0.970 0.015     1.090
FPP   C7      C8    double        1.327 0.015     1.327
FPP   C7      H7    single        0.930 0.012     1.080
FPP   C8      C10   single        1.502 0.012     1.502
FPP   C8      C9    single        1.509 0.011     1.509
FPP   C10    H101   single        0.970 0.013     1.090
FPP   C10    H102   single        0.970 0.013     1.090
FPP   C10    H103   single        0.970 0.013     1.090
FPP   C9      C11   single        1.538 0.013     1.538
FPP   C9      H91   single        0.970 0.018     1.090
FPP   C9      H92   single        0.970 0.018     1.090
FPP   C11     C12   single        1.500 0.018     1.500
FPP   C11    H111   single        0.970 0.015     1.090
FPP   C11    H112   single        0.970 0.015     1.090
FPP   C12     C13   double        1.323 0.015     1.323
FPP   C12     H12   single        0.930 0.014     1.080
FPP   C13     C14   single        1.499 0.014     1.499
FPP   C13     C15   single        1.499 0.013     1.499
FPP   C14    H141   single        0.970 0.013     1.090
FPP   C14    H142   single        0.970 0.013     1.090
FPP   C14    H143   single        0.970 0.013     1.090
FPP   C15    H151   single        0.970 0.013     1.090
FPP   C15    H152   single        0.970 0.013     1.090
FPP   C15    H153   single        0.970 0.013     1.090
FPP   PA      O1A   deloc         1.477 0.013     1.477
FPP   PA      O2A   deloc         1.529 0.022     1.529
FPP   PA      O3A   single        1.592 0.030     1.592
FPP   O3A     PB    single        1.600 0.011     1.600
FPP   PB      O1B   deloc         1.491 0.022     1.491
FPP   PB      O2B   deloc         1.533 0.032     1.533
FPP   PB      O3B   deloc         1.533 0.028     1.533
#
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
FPP  H12A     C1      H11         109.45 3.000
FPP  H12A     C1      C2          109.49 3.000
FPP   H11     C1      C2          109.44 3.000
FPP  H12A     C1      O1          109.52 3.000
FPP   H11     C1      O1          109.47 3.000
FPP   C2      C1      O1          109.46 3.000
FPP   PA      O1      C1          106.81 3.000
FPP   H2      C2      C3          117.17 3.000
FPP   H2      C2      C1          117.17 3.000
FPP   C3      C2      C1          125.66 1.809
FPP   C5      C3      C4          115.30 1.014
FPP   C5      C3      C2          121.02 1.333
FPP   C4      C3      C2          123.68 1.431
FPP   H43     C4      H42         109.46 3.000
FPP   H43     C4      H41         109.52 3.000
FPP   H42     C4      H41         109.41 3.000
FPP   H43     C4      C3          109.48 3.000
FPP   H42     C4      C3          109.51 3.000
FPP   H41     C4      C3          109.45 3.000
FPP   H52     C5      H51         109.47 3.000
FPP   H52     C5      C6          109.47 3.000
FPP   H51     C5      C6          109.45 3.000
FPP   H52     C5      C3          109.45 3.000
FPP   H51     C5      C3          109.50 3.000
FPP   C6      C5      C3          112.50 2.877
FPP   H62     C6      H61         109.51 3.000
FPP   H62     C6      C7          109.48 3.000
FPP   H61     C6      C7          109.42 3.000
FPP   H62     C6      C5          109.47 3.000
FPP   H61     C6      C5          109.49 3.000
FPP   C7      C6      C5          111.56 2.076
FPP   H7      C7      C8          116.12 3.000
FPP   H7      C7      C6          116.12 3.000
FPP   C8      C7      C6          127.77 1.289
FPP   C9      C8      C10         115.30 1.014
FPP   C9      C8      C7          121.02 1.333
FPP   C10     C8      C7          123.68 1.431
FPP  H103     C10    H102         109.40 3.000
FPP  H103     C10    H101         109.50 3.000
FPP  H102     C10    H101         109.49 3.000
FPP  H103     C10     C8          109.48 3.000
FPP  H102     C10     C8          109.44 3.000
FPP  H101     C10     C8          109.52 3.000
FPP   H92     C9      H91         109.46 3.000
FPP   H92     C9      C11         109.49 3.000
FPP   H91     C9      C11         109.49 3.000
FPP   H92     C9      C8          109.47 3.000
FPP   H91     C9      C8          109.43 3.000
FPP   C11     C9      C8          112.50 2.877
FPP  H112     C11    H111         109.49 3.000
FPP  H112     C11     C12         109.47 3.000
FPP  H111     C11     C12         109.45 3.000
FPP  H112     C11     C9          109.43 3.000
FPP  H111     C11     C9          109.50 3.000
FPP   C12     C11     C9          111.56 2.076
FPP   H12     C12     C13         116.04 3.000
FPP   H12     C12     C11         116.04 3.000
FPP   C13     C12     C11         127.92 1.941
FPP   C15     C13     C14         114.59 1.031
FPP   C15     C13     C12         122.69 1.953
FPP   C14     C13     C12         122.69 1.953
FPP  H143     C14    H142         109.50 3.000
FPP  H143     C14    H141         109.50 3.000
FPP  H142     C14    H141         109.45 3.000
FPP  H143     C14     C13         109.45 3.000
FPP  H142     C14     C13         109.44 3.000
FPP  H141     C14     C13         109.49 3.000
FPP  H153     C15    H152         109.49 3.000
FPP  H153     C15    H151         109.49 3.000
FPP  H152     C15    H151         109.42 3.000
FPP  H153     C15     C13         109.45 3.000
FPP  H152     C15     C13         109.48 3.000
FPP  H151     C15     C13         109.51 3.000
FPP   O3A     PA      O2A         106.94 1.880
FPP   O3A     PA      O1A         111.24 2.719
FPP   O2A     PA      O1A         114.42 3.527
FPP   O3A     PA      O1          102.67 2.380
FPP   O2A     PA      O1          108.07 2.651
FPP   O1A     PA      O1          110.65 3.490
FPP   PB      O3A     PA          139.87 1.000
FPP   O3B     PB      O2B         108.70 2.785
FPP   O3B     PB      O1B         113.32 2.534
FPP   O2B     PB      O1B         113.32 2.534
FPP   O3B     PB      O3A         104.48 1.135
FPP   O2B     PB      O3A         104.48 1.135
FPP   O1B     PB      O3A         110.47 1.644
#
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
FPP Var_01         C4      C3      C2      C1            5.01   0.0 2
FPP Var_02         C10     C8      C7      C6            5.68   0.0 2
FPP Var_03         C14     C13     C12     C11        -174.36   0.0 2
FPP Var_04         O1A     PA      O1      C1          -60.02  30.0 3
FPP Var_05         C3      C2      C1      O1          135.58  30.0 3
FPP Var_06         C6      C5      C3      C2           89.95  30.0 3
FPP Var_07         C7      C6      C5      C3          179.96  30.0 3
FPP Var_08         C8      C7      C6      C5          125.69  30.0 3
FPP Var_09         C11     C9      C8      C7           90.00  30.0 3
FPP Var_10         C12     C11     C9      C8          180.00  30.0 3
FPP Var_11         C13     C12     C11     C9          125.64  30.0 3
FPP Var_12         O1B     PB      O3A     PA           60.01  30.0 3
FPP Var_13         H41     C4      C3      C2           63.06  30.0 3
FPP Var_14        H101     C10     C8      C7           54.92  30.0 3
FPP Var_15        H141     C14     C13     C12        -179.91  30.0 3
FPP Var_16        H151     C15     C13     C12          54.86  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
FPP plan-1     C1 0.020
FPP plan-1     C2 0.020
FPP plan-1     C3 0.020
FPP plan-1     C4 0.020
FPP plan-1     C5 0.020
FPP plan-1     H2 0.020
FPP plan-2     C6 0.020
FPP plan-2     C7 0.020
FPP plan-2     C8 0.020
FPP plan-2    C10 0.020
FPP plan-2     C9 0.020
FPP plan-2     H7 0.020
FPP plan-3    C11 0.020
FPP plan-3    C12 0.020
FPP plan-3    C13 0.020
FPP plan-3    C14 0.020
FPP plan-3    C15 0.020
FPP plan-3    H12 0.020
