# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:32:08 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (1S)-1-[(1R)-1-fluoroethyl]-1,5-dimethylhexyl trihydrogen diphosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@](C)(O[P@](O)(=O)O[P](O)(O)=O)[C@@H](C)F
#
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
 FPG  FPG  '(1S)-1-[(1R)-1-fluoroethyl]-1,5-dimethylhexyl trihydrogen diphosphate'  ligand  43  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FPG
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
 FPG  C9    C  CH3   0  -0.659   3.5009   2.1945  -5.8825
 FPG  C7    C  CH1   0  -0.233   3.0516   2.7955  -4.5540
 FPG  C6    C  CH2   0  -0.395   1.8336   2.0787  -3.9690
 FPG  C8    C  CH3   0  -0.652   4.1988   2.7870  -3.5483
 FPG  C2    C  CH1   0   0.177  -3.0709   1.0811  -3.9894
 FPG  C1    C  CH3   0  -0.727  -2.9345  -0.2302  -3.2495
 FPG  C10   C  CH3   0  -0.679  -1.7971   0.4175  -6.0746
 FPG  C5    C  CH2   0  -0.424   0.5783   2.1451  -4.8318
 FPG  C4    C  CH2   0  -0.472  -0.6066   1.5006  -4.1220
 FPG  F     F  F     0  -0.375  -4.2476   1.0517  -4.7383
 FPG  C3    C  CT    0   0.183  -1.9047   1.4125  -4.9294
 FPG  O1    O  O2    0  -0.602  -2.1726   2.6817  -5.5944
 FPG  PA    P  P     0   1.476  -2.5449   4.0713  -4.9393
 FPG  O1A   O  O     0  -0.692  -2.0464   4.3567  -3.5826
 FPG  O2A   O  OH1   0  -0.713  -2.1865   5.1040  -6.0904
 FPG  O3A   O  O2    0  -0.683  -4.1580   4.0884  -5.0754
 FPG  PB    P  P     0   1.462  -5.1976   4.8618  -4.1022
 FPG  O2B   O  OH1   0  -0.723  -5.3098   3.8100  -2.9215
 FPG  O3B   O  O     0  -0.692  -4.8165   6.2430  -3.7680
 FPG  O1B   O  OH1   0  -0.719  -6.5630   4.6525  -4.8849
 FPG  H91   H  HCH3  0   0.227   2.7310   2.2673  -6.6512
 FPG  H92   H  HCH3  0   0.211   3.7576   1.1382  -5.7671
 FPG  H93   H  HCH3  0   0.226   4.3858   2.7090  -6.2614
 FPG  H7    H  HCH1  0   0.210   2.7694   3.8402  -4.7334
 FPG  H61   H  HCH2  0   0.216   1.6099   2.5139  -2.9886
 FPG  H62   H  HCH2  0   0.208   2.0918   1.0296  -3.7813
 FPG  H81   H  HCH3  0   0.223   3.9042   3.2524  -2.6058
 FPG  H82   H  HCH3  0   0.212   4.5178   1.7655  -3.3270
 FPG  H83   H  HCH3  0   0.224   5.0673   3.3282  -3.9277
 FPG  H2    H  HCH1  0   0.227  -3.1812   1.8843  -3.2538
 FPG  H11   H  HCH3  0   0.244  -2.8309  -1.0801  -3.9230
 FPG  H12   H  HCH3  0   0.251  -2.0717  -0.2108  -2.5865
 FPG  H13   H  HCH3  0   0.260  -3.8166  -0.3912  -2.6302
 FPG  H101  H  HCH3  0   0.252  -2.7208   0.3666  -6.6494
 FPG  H102  H  HCH3  0   0.239  -1.5754  -0.5792  -5.6966
 FPG  H103  H  HCH3  0   0.253  -0.9936   0.6925  -6.7566
 FPG  H51   H  HCH2  0   0.228   0.7624   1.6529  -5.7903
 FPG  H52   H  HCH2  0   0.212   0.3637   3.1930  -5.0589
 FPG  H41   H  HCH2  0   0.246  -0.7926   2.0346  -3.1855
 FPG  H42   H  HCH2  0   0.250  -0.3324   0.4814  -3.8382
 FPG  HO2A  H  HOH1  0   0.506  -1.2826   5.4469  -6.0607
 FPG  HO2B  H  HOH1  0   0.509  -5.6732   4.1671  -2.0993
 FPG  HO1B  H  HOH1  0   0.507  -6.7635   5.3438  -5.5311

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
 FPG  C9   C7    single  1.526  0.020  1.526
 FPG  C9   H91   single  0.970  0.020  1.090
 FPG  C9   H92   single  0.970  0.020  1.090
 FPG  C9   H93   single  0.970  0.020  1.090
 FPG  C7   C8    single  1.526  0.020  1.526
 FPG  C7   C6    single  1.530  0.020  1.530
 FPG  C7   H7    single  0.970  0.020  1.090
 FPG  C6   C5    single  1.525  0.020  1.525
 FPG  C6   H61   single  0.970  0.020  1.090
 FPG  C6   H62   single  0.970  0.020  1.090
 FPG  C8   H81   single  0.970  0.020  1.090
 FPG  C8   H82   single  0.970  0.020  1.090
 FPG  C8   H83   single  0.970  0.020  1.090
 FPG  C2   F     single  1.395  0.020  1.395
 FPG  C2   C3    single  1.534  0.020  1.534
 FPG  C2   C1    single  1.512  0.020  1.512
 FPG  C2   H2    single  0.970  0.020  1.090
 FPG  C1   H11   single  0.970  0.020  1.090
 FPG  C1   H12   single  0.970  0.020  1.090
 FPG  C1   H13   single  0.970  0.020  1.090
 FPG  C10  C3    single  1.521  0.020  1.521
 FPG  C10  H101  single  0.970  0.020  1.090
 FPG  C10  H102  single  0.970  0.020  1.090
 FPG  C10  H103  single  0.970  0.020  1.090
 FPG  C5   C4    single  1.524  0.020  1.524
 FPG  C5   H51   single  0.970  0.020  1.090
 FPG  C5   H52   single  0.970  0.020  1.090
 FPG  C4   C3    single  1.531  0.020  1.531
 FPG  C4   H41   single  0.970  0.020  1.090
 FPG  C4   H42   single  0.970  0.020  1.090
 FPG  C3   O1    single  1.458  0.020  1.458
 FPG  O1   PA    single  1.581  0.020  1.581
 FPG  PA   O3A   single  1.619  0.020  1.619
 FPG  PA   O1A   double  1.473  0.020  1.473
 FPG  PA   O2A   single  1.587  0.020  1.587
 FPG  O2A  HO2A  single  0.850  0.020  0.980
 FPG  O3A  PB    single  1.621  0.020  1.621
 FPG  PB   O3B   double  1.471  0.020  1.471
 FPG  PB   O1B   single  1.588  0.020  1.588
 FPG  PB   O2B   single  1.585  0.020  1.585
 FPG  O2B  HO2B  single  0.850  0.020  0.980
 FPG  O1B  HO1B  single  0.850  0.020  0.980

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
 FPG  H93   C9   H92   107.56  3.000
 FPG  H93   C9   H91   107.24  3.000
 FPG  H92   C9   H91   107.74  3.000
 FPG  H93   C9   C7    110.81  3.000
 FPG  H92   C9   C7    110.97  3.000
 FPG  H91   C9   C7    112.31  3.000
 FPG  H7    C7   C8    107.86  3.000
 FPG  H7    C7   C6    107.70  3.000
 FPG  C8    C7   C6    110.12  3.000
 FPG  H7    C7   C9    107.97  3.000
 FPG  C6    C7   C9    112.51  3.000
 FPG  C8    C7   C9    110.51  3.000
 FPG  H62   C6   H61   105.95  3.000
 FPG  H62   C6   C5    109.41  3.000
 FPG  H61   C6   C5    108.72  3.000
 FPG  H62   C6   C7    109.05  3.000
 FPG  H61   C6   C7    108.58  3.000
 FPG  C5    C6   C7    114.76  3.000
 FPG  H83   C8   H82   107.55  3.000
 FPG  H83   C8   H81   107.67  3.000
 FPG  H82   C8   H81   107.61  3.000
 FPG  H83   C8   C7    111.49  3.000
 FPG  H82   C8   C7    110.99  3.000
 FPG  H81   C8   C7    111.34  3.000
 FPG  H2    C2   C3    109.26  3.000
 FPG  H2    C2   F     106.92  3.000
 FPG  C3    C2   F     108.47  3.000
 FPG  H2    C2   C1    108.46  3.000
 FPG  C3    C2   C1    114.75  3.000
 FPG  F     C2   C1    108.70  3.000
 FPG  H13   C1   H12   107.34  3.000
 FPG  H13   C1   H11   108.24  3.000
 FPG  H12   C1   H11   108.37  3.000
 FPG  H13   C1   C2    109.47  3.000
 FPG  H12   C1   C2    110.75  3.000
 FPG  H11   C1   C2    112.50  3.000
 FPG  H103  C10  H102  107.36  3.000
 FPG  H103  C10  H101  107.88  3.000
 FPG  H102  C10  H101  108.25  3.000
 FPG  H103  C10  C3    111.01  3.000
 FPG  H102  C10  C3    110.60  3.000
 FPG  H101  C10  C3    111.59  3.000
 FPG  H52   C5   H51   106.41  3.000
 FPG  H52   C5   C4    110.44  3.000
 FPG  H51   C5   C4    110.42  3.000
 FPG  H52   C5   C6    108.71  3.000
 FPG  H51   C5   C6    109.75  3.000
 FPG  C4    C5   C6    110.99  3.000
 FPG  H42   C4   H41   105.99  3.000
 FPG  H42   C4   C3    107.21  3.000
 FPG  H41   C4   C3    109.59  3.000
 FPG  H42   C4   C5    108.67  3.000
 FPG  H41   C4   C5    108.93  3.000
 FPG  C3    C4   C5    115.97  3.000
 FPG  O1    C3   C4    110.26  3.000
 FPG  O1    C3   C10   103.83  3.000
 FPG  C4    C3   C10   112.00  3.000
 FPG  O1    C3   C2    109.15  3.000
 FPG  C4    C3   C2    109.50  3.000
 FPG  C10   C3   C2    111.95  3.000
 FPG  PA    O1   C3    128.29  3.000
 FPG  O3A   PA   O2A    99.04  3.000
 FPG  O2A   PA   O1A   117.73  3.000
 FPG  O3A   PA   O1A   114.36  3.000
 FPG  O2A   PA   O1    102.60  3.000
 FPG  O1A   PA   O1    118.18  3.000
 FPG  O3A   PA   O1    102.07  3.000
 FPG  HO2A  O2A  PA    114.79  3.000
 FPG  PB    O3A  PA    126.42  3.000
 FPG  O1B   PB   O3B   117.29  3.000
 FPG  O1B   PB   O2B   102.64  3.000
 FPG  O3B   PB   O2B   118.17  3.000
 FPG  O2B   PB   O3A   100.14  3.000
 FPG  O1B   PB   O3A   101.11  3.000
 FPG  O3B   PB   O3A   114.73  3.000
 FPG  HO2B  O2B  PB    114.51  3.000
 FPG  HO1B  O1B  PB    114.42  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
 FPG  Var_01  C5   C6  C7   C9   -62.03  30.0  3
 FPG  Var_02  C4   C5  C6   C7  -175.57  30.0  3
 FPG  Var_03  C3   C4  C5   C6  -175.69  30.0  3
 FPG  Var_04  O3A  PA  O1   C3   -97.57  30.0  3
 FPG  Var_05  O3B  PB  O3A  PA    45.13  30.0  3
 FPG  Var_06  H81  C8  C7   C9   177.62  30.0  3
 FPG  Var_07  H91  C9  C7   C6    61.59  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FPG  chir_01  C2  F    C3   C1   positiv
 FPG  chir_02  C3  C2   C10  C4   positiv
 FPG  chir_03  PA  O3A  O1A  O2A  both

