# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 04:16:38 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: [(1~{S})-1-azanyl-2-phenyl-prop-2-enyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](C(=C)c1ccccc1)[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
 CV2  CV2  '[(1~{S})-1-azanyl-2-phenyl-prop-2-enyl]phosphonic acid'  ligand  24  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CV2
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
 CV2  C05  C  CH1    0  -0.462   1.1507   1.0603   0.1453
 CV2  C07  C  C      0   0.183  -0.1200   1.3305  -0.6024
 CV2  C08  C  C2     0  -0.597  -0.2101   2.2576  -1.5560
 CV2  C09  C  CR6    0   0.038  -1.3271   0.5414  -0.2421
 CV2  C10  C  CR16   0  -0.259  -1.5109  -0.7508  -0.7325
 CV2  C11  C  CR16   0  -0.256  -2.6624  -1.4611  -0.4243
 CV2  C12  C  CR16   0  -0.271  -3.6347  -0.9039   0.3991
 CV2  C13  C  CR16   0  -0.251  -3.4514   0.3751   0.9055
 CV2  C14  C  CR16   0  -0.296  -2.3036   1.0913   0.5849
 CV2  N06  N  NH2    0  -0.808   0.9240   1.2236   1.5940
 CV2  O01  O  OP    -1  -0.906   3.4090  -0.3955   0.1954
 CV2  O03  O  O      0  -0.891   1.1984  -1.6179   0.6317
 CV2  O04  O  OP    -1  -0.892   1.7823  -0.8215  -1.7514
 CV2  P02  P  P      0   1.178   1.9500  -0.6038  -0.2421
 CV2  H1   H  HCH1   0   0.197   1.8657   1.8327  -0.1607
 CV2  H2   H  H      0   0.217  -1.1270   2.4267  -2.1082
 CV2  H3   H  H      0   0.216   0.6413   2.8711  -1.8281
 CV2  H4   H  HCR6   0   0.235  -0.7485  -1.1829  -1.3659
 CV2  H5   H  HCR6   0   0.243  -2.8032  -2.4575  -0.8248
 CV2  H6   H  HCR6   0   0.246  -4.5295  -1.4632   0.6422
 CV2  H7   H  HCR6   0   0.246  -4.2013   0.8196   1.5478
 CV2  H8   H  HCR6   0   0.236  -2.1647   2.0915   0.9764
 CV2  H9   H  HNH2   0   0.326   0.4734   0.3678   1.9049
 CV2  H10  H  HNH2   0   0.327   1.8371   1.1828   2.0348

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
 CV2  C13  C12  aromatic  1.388  0.020  1.388
 CV2  C13  C14  aromatic  1.390  0.020  1.390
 CV2  C12  C11  aromatic  1.391  0.020  1.391
 CV2  C14  C09  aromatic  1.393  0.020  1.393
 CV2  C11  C10  aromatic  1.388  0.020  1.388
 CV2  O03  P02  deloc     1.535  0.020  1.535
 CV2  C09  C10  aromatic  1.394  0.020  1.394
 CV2  C09  C07  single    1.487  0.020  1.487
 CV2  C05  N06  single    1.475  0.020  1.475
 CV2  C05  P02  single    1.886  0.020  1.886
 CV2  C05  C07  single    1.499  0.020  1.499
 CV2  P02  O04  deloc     1.534  0.020  1.534
 CV2  P02  O01  deloc     1.537  0.020  1.537
 CV2  C07  C08  double    1.333  0.020  1.333
 CV2  C05  H1   single    0.970  0.020  1.090
 CV2  C08  H2   single    0.930  0.020  1.080
 CV2  C08  H3   single    0.930  0.020  1.080
 CV2  C10  H4   single    0.930  0.020  1.080
 CV2  C11  H5   single    0.930  0.020  1.080
 CV2  C12  H6   single    0.930  0.020  1.080
 CV2  C13  H7   single    0.930  0.020  1.080
 CV2  C14  H8   single    0.930  0.020  1.080
 CV2  N06  H9   single    0.890  0.020  1.040
 CV2  N06  H10  single    0.890  0.020  1.040

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
 CV2  H1   C05  P02  106.73  3.000
 CV2  H1   C05  N06  107.24  3.000
 CV2  P02  C05  N06  111.37  3.000
 CV2  H1   C05  C07  106.66  3.000
 CV2  P02  C05  C07  114.57  3.000
 CV2  N06  C05  C07  109.85  3.000
 CV2  C09  C07  C08  119.19  3.000
 CV2  C08  C07  C05  122.65  3.000
 CV2  C09  C07  C05  118.16  3.000
 CV2  H3   C08  H2   116.63  3.000
 CV2  H3   C08  C07  121.33  3.000
 CV2  H2   C08  C07  122.03  3.000
 CV2  C14  C09  C10  118.84  3.000
 CV2  C10  C09  C07  120.91  3.000
 CV2  C14  C09  C07  120.25  3.000
 CV2  H4   C10  C11  120.71  3.000
 CV2  H4   C10  C09  118.91  3.000
 CV2  C11  C10  C09  120.38  3.000
 CV2  H5   C11  C12  119.78  3.000
 CV2  H5   C11  C10  119.78  3.000
 CV2  C12  C11  C10  120.44  3.000
 CV2  H6   C12  C13  120.22  3.000
 CV2  H6   C12  C11  120.25  3.000
 CV2  C13  C12  C11  119.54  3.000
 CV2  H7   C13  C14  119.81  3.000
 CV2  H7   C13  C12  120.21  3.000
 CV2  C14  C13  C12  119.98  3.000
 CV2  H8   C14  C13  119.88  3.000
 CV2  H8   C14  C09  119.30  3.000
 CV2  C13  C14  C09  120.82  3.000
 CV2  H10  N06  H9   103.42  3.000
 CV2  H10  N06  C05  106.49  3.000
 CV2  H9   N06  C05  105.99  3.000
 CV2  O04  P02  O03  114.38  3.000
 CV2  O04  P02  O01  113.76  3.000
 CV2  O03  P02  O01  113.09  3.000
 CV2  O01  P02  C05  102.95  3.000
 CV2  O04  P02  C05  106.31  3.000
 CV2  O03  P02  C05  104.98  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
 CV2  CONST_01  C12  C13  C14  C09    0.00   0.0  0
 CV2  CONST_02  C12  C11  C10  C09    0.00   0.0  0
 CV2  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 CV2  CONST_04  C13  C14  C09  C10    0.00   0.0  0
 CV2  CONST_05  C14  C13  C12  C11    0.00   0.0  0
 CV2  CONST_06  C14  C09  C10  C11    0.00   0.0  0
 CV2  CONST_07  C13  C14  C09  C07  180.00   0.0  0
 CV2  CONST_08  C11  C10  C09  C07  180.00   0.0  0
 CV2  CONST_09  H7   C13  C14  C09  180.00   0.0  0
 CV2  CONST_10  H5   C11  C10  C09  180.00   0.0  0
 CV2  CONST_11  H6   C12  C11  C10  180.00   0.0  0
 CV2  CONST_12  H8   C14  C09  C10  180.00   0.0  0
 CV2  CONST_13  H4   C10  C11  C12  180.00   0.0  0
 CV2  Var_01    C14  C09  C07  C05   99.95  30.0  2
 CV2  Var_02    H2   C08  C07  C09   -2.66   0.0  2

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
 CV2  chir_01  C05  N06  P02  C07  negativ

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
 CV2  plan-1  C07  0.020
 CV2  plan-1  C09  0.020
 CV2  plan-1  C10  0.020
 CV2  plan-1  C11  0.020
 CV2  plan-1  C12  0.020
 CV2  plan-1  C13  0.020
 CV2  plan-1  C14  0.020
 CV2  plan-1  H4   0.020
 CV2  plan-1  H5   0.020
 CV2  plan-1  H6   0.020
 CV2  plan-1  H7   0.020
 CV2  plan-1  H8   0.020
 CV2  plan-2  C05  0.020
 CV2  plan-2  C07  0.020
 CV2  plan-2  C08  0.020
 CV2  plan-2  C09  0.020
 CV2  plan-2  H2   0.020
 CV2  plan-2  H3   0.020

