# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:35:08 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-methylbut-2-en-1-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCO[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
 4LR  4LR  '3-methylbut-2-en-1-yl dihydrogen phosphate'  ligand  21  10  .  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_4LR
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
 4LR  OAD  O  OH1   0  -0.744  -2.4680  -0.2889   1.4526
 4LR  PAJ  P  P     0   1.457  -1.9114   0.1587   0.0210
 4LR  OAE  O  OH1   0  -0.733  -2.5242  -0.8293  -1.0708
 4LR  OAC  O  O     0  -0.714  -2.1355   1.6056  -0.1595
 4LR  OAH  O  O2    0  -0.588  -0.4066  -0.3551  -0.0817
 4LR  CAG  C  CH2   0  -0.235   0.6185   0.2758   0.7198
 4LR  CAF  C  C1    0  -0.308   1.8859  -0.4744   0.5079
 4LR  CAI  C  C     0   0.105   3.0073  -0.0074  -0.0479
 4LR  CAB  C  CH3   0  -0.705   4.2185  -0.8836  -0.1664
 4LR  CAA  C  CH3   0  -0.721   3.1973   1.3778  -0.5878
 4LR  H1   H  HOH1  0   0.495  -2.4074  -1.2335   1.6483
 4LR  H2   H  HOH1  0   0.503  -3.4406  -0.6343  -1.3080
 4LR  H3   H  HCH2  0   0.248   0.7046   1.3263   0.4427
 4LR  H4   H  HCH2  0   0.245   0.3307   0.2303   1.7740
 4LR  H5   H  H     0   0.242   1.8779  -1.5005   0.8649
 4LR  H6   H  HCH3  0   0.239   4.5293  -0.9703  -1.2103
 4LR  H7   H  HCH3  0   0.240   5.0645  -0.4505   0.3726
 4LR  H8   H  HCH3  0   0.241   4.0438  -1.8861   0.2221
 4LR  H9   H  HCH3  0   0.245   2.3027   1.9951  -0.5581
 4LR  H10  H  HCH3  0   0.245   3.9801   1.8959  -0.0289
 4LR  H11  H  HCH3  0   0.243   3.5368   1.3312  -1.6249

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
 4LR  OAC  PAJ  double  1.475  0.020  1.475
 4LR  OAE  PAJ  single  1.595  0.020  1.595
 4LR  PAJ  OAD  single  1.600  0.020  1.600
 4LR  PAJ  OAH  single  1.593  0.020  1.593
 4LR  CAG  OAH  single  1.446  0.020  1.446
 4LR  CAG  CAF  single  1.488  0.020  1.488
 4LR  CAF  CAI  double  1.336  0.020  1.336
 4LR  CAB  CAI  single  1.500  0.020  1.500
 4LR  CAI  CAA  single  1.499  0.020  1.499
 4LR  OAD  H1   single  0.850  0.020  0.980
 4LR  OAE  H2   single  0.850  0.020  0.980
 4LR  CAG  H3   single  0.970  0.020  1.090
 4LR  CAG  H4   single  0.970  0.020  1.090
 4LR  CAF  H5   single  0.930  0.020  1.080
 4LR  CAB  H6   single  0.970  0.020  1.090
 4LR  CAB  H7   single  0.970  0.020  1.090
 4LR  CAB  H8   single  0.970  0.020  1.090
 4LR  CAA  H9   single  0.970  0.020  1.090
 4LR  CAA  H10  single  0.970  0.020  1.090
 4LR  CAA  H11  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
 4LR  H1   OAD  PAJ  115.64  3.000
 4LR  OAH  PAJ  OAC  116.86  3.000
 4LR  OAH  PAJ  OAE   96.83  3.000
 4LR  OAC  PAJ  OAE  117.74  3.000
 4LR  OAH  PAJ  OAD  107.22  3.000
 4LR  OAE  PAJ  OAD  107.80  3.000
 4LR  OAC  PAJ  OAD  109.33  3.000
 4LR  H2   OAE  PAJ  114.04  3.000
 4LR  CAG  OAH  PAJ  119.54  3.000
 4LR  H4   CAG  H3   107.82  3.000
 4LR  H4   CAG  CAF  109.90  3.000
 4LR  H3   CAG  CAF  112.48  3.000
 4LR  H4   CAG  OAH  109.24  3.000
 4LR  H3   CAG  OAH  109.61  3.000
 4LR  CAF  CAG  OAH  107.76  3.000
 4LR  H5   CAF  CAI  118.23  3.000
 4LR  H5   CAF  CAG  115.03  3.000
 4LR  CAI  CAF  CAG  126.73  3.000
 4LR  CAA  CAI  CAB  114.15  3.000
 4LR  CAA  CAI  CAF  125.40  3.000
 4LR  CAB  CAI  CAF  120.44  3.000
 4LR  H8   CAB  H7   108.24  3.000
 4LR  H8   CAB  H6   108.27  3.000
 4LR  H7   CAB  H6   106.41  3.000
 4LR  H8   CAB  CAI  112.33  3.000
 4LR  H7   CAB  CAI  110.78  3.000
 4LR  H6   CAB  CAI  110.58  3.000
 4LR  H11  CAA  H10  106.45  3.000
 4LR  H11  CAA  H9   107.82  3.000
 4LR  H10  CAA  H9   107.84  3.000
 4LR  H11  CAA  CAI  110.00  3.000
 4LR  H10  CAA  CAI  110.17  3.000
 4LR  H9   CAA  CAI  114.24  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
 4LR  Var_01  CAB  CAI  CAF  CAG  178.72   0.0  2
 4LR  Var_02  CAF  CAG  OAH  PAJ  175.33  30.0  1
 4LR  Var_03  CAI  CAF  CAG  OAH  116.00  30.0  3
 4LR  Var_04  H6   CAB  CAI  CAF  122.23  30.0  3
 4LR  Var_05  H9   CAA  CAI  CAF   -3.94  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
 4LR  plan-1  CAG  0.020
 4LR  plan-1  CAF  0.020
 4LR  plan-1  CAI  0.020
 4LR  plan-1  CAB  0.020
 4LR  plan-1  CAA  0.020
 4LR  plan-1  H5   0.020

