# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:37:25 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-methylbut-3-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
 IP8  IP8  '3-methylbut-3-en-1-yl dihydrogen phosphate'  ligand  21  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IP8
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
 IP8  O    O  O     0  -0.712   2.0601  -0.1861  -1.6754
 IP8  C1   C  CH2   0  -0.154  -0.7410  -0.1534  -0.2660
 IP8  O1   O  O2    0  -0.590   0.5027  -0.3808   0.4167
 IP8  P1   P  P     0   1.451   1.8627   0.1216  -0.2465
 IP8  C2   C  CH2   0  -0.527  -1.8642  -0.3061   0.7450
 IP8  O2   O  OH1   0  -0.732   2.8507  -0.5547   0.8063
 IP8  C3   C  C     0   0.131  -3.2126  -0.0955   0.1070
 IP8  O3   O  OH1   0  -0.741   1.9289   1.7046  -0.0302
 IP8  C4   C  CH3   0  -0.715  -3.5695   1.3148  -0.2579
 IP8  C5   C  C2    0  -0.576  -4.0363  -1.1169  -0.1170
 IP8  H1   H  HCH2  0   0.230  -0.7556   0.8451  -0.7111
 IP8  H1A  H  HCH2  0   0.246  -0.8499  -0.8838  -1.0699
 IP8  H2   H  HCH2  0   0.255  -1.8121  -1.3026   1.1890
 IP8  H2A  H  HCH2  0   0.247  -1.7201   0.4232   1.5481
 IP8  HO2  H  HOH1  0   0.504   3.7860  -0.4706   0.5773
 IP8  HO3  H  HOH1  0   0.495   1.8504   2.0053   0.8851
 IP8  H4   H  HCH3  0   0.240  -3.4972   1.9701   0.6128
 IP8  H4A  H  HCH3  0   0.238  -2.8900   1.7231  -1.0098
 IP8  H4B  H  HCH3  0   0.245  -4.5809   1.3857  -0.6552
 IP8  H5   H  H     0   0.233  -5.0055  -0.9759  -0.5800
 IP8  H5A  H  H     0   0.234  -3.7692  -2.1311   0.1542

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
 IP8  O   P1   double  1.475  0.020  1.475
 IP8  C1  C2   single  1.519  0.020  1.519
 IP8  C1  O1   single  1.437  0.020  1.437
 IP8  C1  H1   single  0.970  0.020  1.090
 IP8  C1  H1A  single  0.970  0.020  1.090
 IP8  P1  O1   single  1.594  0.020  1.594
 IP8  O3  P1   single  1.599  0.020  1.599
 IP8  P1  O2   single  1.594  0.020  1.594
 IP8  C3  C2   single  1.507  0.020  1.507
 IP8  C2  H2   single  0.970  0.020  1.090
 IP8  C2  H2A  single  0.970  0.020  1.090
 IP8  O2  HO2  single  0.850  0.020  0.980
 IP8  C5  C3   double  1.331  0.020  1.331
 IP8  C3  C4   single  1.500  0.020  1.500
 IP8  O3  HO3  single  0.850  0.020  0.980
 IP8  C4  H4   single  0.970  0.020  1.090
 IP8  C4  H4A  single  0.970  0.020  1.090
 IP8  C4  H4B  single  0.970  0.020  1.090
 IP8  C5  H5   single  0.930  0.020  1.080
 IP8  C5  H5A  single  0.930  0.020  1.080

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
 IP8  H1A  C1  H1   108.06  3.000
 IP8  H1A  C1  C2   110.44  3.000
 IP8  H1   C1  C2   110.67  3.000
 IP8  H1A  C1  O1   109.29  3.000
 IP8  H1   C1  O1   110.46  3.000
 IP8  C2   C1  O1   107.93  3.000
 IP8  P1   O1  C1   119.40  3.000
 IP8  O3   P1  O2   107.75  3.000
 IP8  O2   P1  O1    96.91  3.000
 IP8  O3   P1  O1   106.92  3.000
 IP8  O2   P1  O    117.92  3.000
 IP8  O3   P1  O    109.39  3.000
 IP8  O1   P1  O    116.84  3.000
 IP8  H2A  C2  H2   107.67  3.000
 IP8  H2A  C2  C3   109.60  3.000
 IP8  H2   C2  C3   110.03  3.000
 IP8  H2A  C2  C1   108.91  3.000
 IP8  H2   C2  C1   109.09  3.000
 IP8  C3   C2  C1   111.46  3.000
 IP8  HO2  O2  P1   113.97  3.000
 IP8  C5   C3  C4   122.23  3.000
 IP8  C4   C3  C2   116.58  3.000
 IP8  C5   C3  C2   121.19  3.000
 IP8  HO3  O3  P1   115.64  3.000
 IP8  H4B  C4  H4A  107.59  3.000
 IP8  H4B  C4  H4   108.26  3.000
 IP8  H4A  C4  H4   106.45  3.000
 IP8  H4B  C4  C3   111.78  3.000
 IP8  H4A  C4  C3   111.77  3.000
 IP8  H4   C4  C3   110.76  3.000
 IP8  H5A  C5  H5   116.70  3.000
 IP8  H5A  C5  C3   121.58  3.000
 IP8  H5   C5  C3   121.71  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
 IP8  Var_01  C5  C3  C2  C1   107.04  30.0  2
 IP8  Var_02  O3  P1  O1  C1    76.16  30.0  1
 IP8  Var_03  C3  C2  C1  O1  -179.46  30.0  3
 IP8  Var_04  C2  C1  O1  P1  -161.98  30.0  1
 IP8  Var_05  H5  C5  C3  C2  -179.67   0.0  2
 IP8  Var_06  H4  C4  C3  C2   -55.67  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
 IP8  plan-1  C2   0.020
 IP8  plan-1  C3   0.020
 IP8  plan-1  C4   0.020
 IP8  plan-1  C5   0.020
 IP8  plan-1  H5   0.020
 IP8  plan-1  H5A  0.020

