# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 20:46:53 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2Z)-3-{[oxido(oxo)phosphanyl]oxy}-2-phenylprop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-]C(=O)C(=C\O[P](=O)=O)/c1ccccc1
#
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
 CP5  CP5  (2Z)-3-{[oxido(oxo)phosphanyl]oxy}-2-phenylprop-2-enoate  ligand  21  15  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CP5
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
 CP5  C1  C  CR16   0  -0.265  -4.2927  -1.4698   0.2062
 CP5  C2  C  CR16   0  -0.239  -4.0074  -0.3786   1.0173
 CP5  C3  C  CR16   0  -0.292  -2.7598   0.2246   0.9674
 CP5  C4  C  CR6    0   0.083  -1.7690  -0.2580   0.1086
 CP5  C5  C  CR16   0  -0.312  -2.0700  -1.3483  -0.7104
 CP5  C6  C  CR16   0  -0.240  -3.3185  -1.9517  -0.6577
 CP5  C7  C  C      0  -0.159  -0.4449   0.3878   0.0664
 CP5  C8  C  C1     0   0.006   0.6486  -0.3548  -0.0177
 CP5  C9  C  C      0   0.373  -0.3933   1.9147   0.1088
 CP5  O1  O  OC2    0  -0.534   1.8835   0.2983  -0.0843
 CP5  P1  P  P      0   1.399   3.2704  -0.4182  -0.2509
 CP5  O2  O  OP     0  -0.613   3.2354  -1.8768  -0.3542
 CP5  O3  O  OP     0  -0.604   4.3736   0.5388  -0.2718
 CP5  O4  O  OC    -1  -0.586  -0.3402   2.4228   1.2403
 CP5  O5  O  O      0  -0.578  -0.4398   2.4767  -0.9949
 CP5  H1  H  HCR6   0   0.257  -5.2687  -1.9359   0.2419
 CP5  H2  H  HCR6   0   0.257  -4.7597   0.0067   1.6934
 CP5  H3  H  HCR6   0   0.253  -2.5475   1.0684   1.6108
 CP5  H5  H  HCR6   0   0.254  -1.3305  -1.7173  -1.4100
 CP5  H6  H  HCR6   0   0.257  -3.5321  -2.7943  -1.3027
 CP5  H8  H  H      0   0.284   0.6825  -1.4366  -0.0239

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
 CP5  C1  C2  aromatic  1.389  0.020  1.389
 CP5  C1  C6  aromatic  1.388  0.020  1.388
 CP5  C1  H1  single    0.930  0.020  1.080
 CP5  C2  C3  aromatic  1.387  0.020  1.387
 CP5  C2  H2  single    0.930  0.020  1.080
 CP5  C3  C4  aromatic  1.397  0.020  1.397
 CP5  C3  H3  single    0.930  0.020  1.080
 CP5  C4  C5  aromatic  1.396  0.020  1.396
 CP5  C4  C7  single    1.474  0.020  1.474
 CP5  C5  C6  aromatic  1.388  0.020  1.388
 CP5  C5  H5  single    0.930  0.020  1.080
 CP5  C6  H6  single    0.930  0.020  1.080
 CP5  C7  C8  double    1.324  0.020  1.324
 CP5  C7  C9  single    1.528  0.020  1.528
 CP5  C8  O1  single    1.399  0.020  1.399
 CP5  C8  H8  single    0.930  0.020  1.080
 CP5  C9  O4  deloc     1.241  0.020  1.241
 CP5  C9  O5  deloc     1.239  0.020  1.239
 CP5  O1  P1  single    1.570  0.020  1.570
 CP5  P1  O2  double    1.463  0.020  1.463
 CP5  P1  O3  double    1.461  0.020  1.461

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
 CP5  H1  C1  C6  120.26  3.000
 CP5  H1  C1  C2  120.28  3.000
 CP5  C6  C1  C2  119.46  3.000
 CP5  H2  C2  C3  119.54  3.000
 CP5  H2  C2  C1  120.11  3.000
 CP5  C3  C2  C1  120.36  3.000
 CP5  H3  C3  C4  119.72  3.000
 CP5  H3  C3  C2  119.62  3.000
 CP5  C4  C3  C2  120.66  3.000
 CP5  C7  C4  C5  121.26  3.000
 CP5  C7  C4  C3  120.22  3.000
 CP5  C5  C4  C3  118.51  3.000
 CP5  H5  C5  C6  119.40  3.000
 CP5  H5  C5  C4  119.85  3.000
 CP5  C6  C5  C4  120.74  3.000
 CP5  H6  C6  C5  119.56  3.000
 CP5  H6  C6  C1  120.16  3.000
 CP5  C5  C6  C1  120.27  3.000
 CP5  C9  C7  C8  122.28  3.000
 CP5  C9  C7  C4  117.86  3.000
 CP5  C8  C7  C4  119.86  3.000
 CP5  H8  C8  O1  116.03  3.000
 CP5  H8  C8  C7  125.92  3.000
 CP5  O1  C8  C7  118.05  3.000
 CP5  O5  C9  O4  128.88  3.000
 CP5  O5  C9  C7  115.27  3.000
 CP5  O4  C9  C7  115.83  3.000
 CP5  P1  O1  C8  124.89  3.000
 CP5  O3  P1  O2  132.10  3.000
 CP5  O3  P1  O1  111.70  3.000
 CP5  O2  P1  O1  116.20  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
 CP5  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 CP5  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 CP5  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 CP5  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 CP5  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 CP5  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 CP5  CONST_07  C7  C4  C3  C2  180.00   0.0  0
 CP5  CONST_08  C7  C4  C5  C6  180.00   0.0  0
 CP5  CONST_09  H3  C3  C2  C1  180.00   0.0  0
 CP5  CONST_10  H5  C5  C6  C1  180.00   0.0  0
 CP5  CONST_11  H6  C6  C1  C2  180.00   0.0  0
 CP5  CONST_12  H1  C1  C2  C3  180.00   0.0  0
 CP5  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 CP5  Var_01    C8  C7  C4  C3  139.23  30.0  2
 CP5  Var_02    O1  C8  C7  C4  178.65   0.0  2
 CP5  Var_03    O4  C9  C7  C4   89.14  30.0  2
 CP5  Var_04    O2  P1  O1  C8    0.60  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
 CP5  plan-1  C1  0.020
 CP5  plan-1  C2  0.020
 CP5  plan-1  C3  0.020
 CP5  plan-1  C4  0.020
 CP5  plan-1  C5  0.020
 CP5  plan-1  C6  0.020
 CP5  plan-1  C7  0.020
 CP5  plan-1  H1  0.020
 CP5  plan-1  H2  0.020
 CP5  plan-1  H3  0.020
 CP5  plan-1  H5  0.020
 CP5  plan-1  H6  0.020
 CP5  plan-2  C7  0.020
 CP5  plan-2  C9  0.020
 CP5  plan-2  O4  0.020
 CP5  plan-2  O5  0.020
 CP5  plan-3  C4  0.020
 CP5  plan-3  C7  0.020
 CP5  plan-3  C8  0.020
 CP5  plan-3  C9  0.020
 CP5  plan-3  O1  0.020
 CP5  plan-3  H8  0.020
 CP5  plan-4  O1  0.020
 CP5  plan-4  P1  0.020
 CP5  plan-4  O2  0.020
 CP5  plan-4  O3  0.020

