# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 02:28:22 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  26  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.456   1.1198   1.0634   0.1915
 CV2  C07  C  C     0   0.110  -0.1241   1.2123  -0.6532
 CV2  C08  C  C2    0  -0.543  -0.1100   1.9462  -1.7623
 CV2  C09  C  CR6   0   0.056  -1.3473   0.4755  -0.2451
 CV2  C10  C  CR16  0  -0.274  -1.7695  -0.6321  -0.9780
 CV2  C11  C  CR16  0  -0.245  -2.9294  -1.3102  -0.6302
 CV2  C12  C  CR16  0  -0.264  -3.6806  -0.8925   0.4605
 CV2  C13  C  CR16  0  -0.240  -3.2665   0.2089   1.1982
 CV2  C14  C  CR16  0  -0.297  -2.1066   0.8877   0.8497
 CV2  N06  N  NH2   0  -0.782   0.8686   1.3139   1.5995
 CV2  O01  O  OH1   0  -0.747   3.3479  -0.3486   0.4764
 CV2  O03  O  O     0  -0.708   1.1345  -1.7343   0.5479
 CV2  O04  O  OH1   0  -0.743   1.9786  -0.8383  -1.6614
 CV2  P02  P  P     0   1.357   1.8553  -0.5989  -0.0756
 CV2  H1   H  HCH1  0   0.301   1.8520   1.7971  -0.1584
 CV2  H2   H  H     0   0.248  -0.9882   2.0394  -2.3880
 CV2  H3   H  H     0   0.248   0.7765   2.4811  -2.0807
 CV2  H4   H  HCR6  0   0.247  -1.1851  -0.9646  -1.8269
 CV2  H5   H  HCR6  0   0.255  -3.2464  -2.1671  -1.2108
 CV2  H6   H  HCR6  0   0.256  -4.5860  -1.4194   0.7329
 CV2  H7   H  HCR6  0   0.255  -3.8510   0.5475   2.0441
 CV2  H8   H  HCR6  0   0.254  -1.7957   1.7525   1.4211
 CV2  H9   H  HNH2  0   0.359   0.3555   0.5481   2.0189
 CV2  H10  H  HNH2  0   0.369   1.7416   1.3930   2.1051
 CV2  H12  H  HOH1  0   0.493   3.8247  -1.1604   0.6979
 CV2  H13  H  HOH1  0   0.489   2.4042  -0.1289  -2.1603

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  1.389  0.020  1.389
 CV2  C13  C14  aromatic  1.388  0.020  1.388
 CV2  C12  C11  aromatic  1.389  0.020  1.389
 CV2  C14  C09  aromatic  1.395  0.020  1.395
 CV2  C11  C10  aromatic  1.388  0.020  1.388
 CV2  O03  P02  double    1.482  0.020  1.482
 CV2  C09  C10  aromatic  1.394  0.020  1.394
 CV2  C09  C07  single    1.485  0.020  1.485
 CV2  C05  N06  single    1.452  0.020  1.452
 CV2  C05  P02  single    1.837  0.020  1.837
 CV2  C05  C07  single    1.511  0.020  1.511
 CV2  P02  O04  single    1.608  0.020  1.608
 CV2  P02  O01  single    1.611  0.020  1.611
 CV2  C07  C08  double    1.330  0.020  1.330
 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
 CV2  O01  H12  single    0.850  0.020  0.980
 CV2  O04  H13  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
 CV2  H1   C05  P02  107.00  3.000
 CV2  H1   C05  N06  108.08  3.000
 CV2  P02  C05  N06  111.49  3.000
 CV2  H1   C05  C07  107.82  3.000
 CV2  P02  C05  C07  109.72  3.000
 CV2  N06  C05  C07  112.50  3.000
 CV2  C09  C07  C08  120.77  3.000
 CV2  C08  C07  C05  120.79  3.000
 CV2  C09  C07  C05  118.40  3.000
 CV2  H3   C08  H2   116.84  3.000
 CV2  H3   C08  C07  121.76  3.000
 CV2  H2   C08  C07  121.40  3.000
 CV2  C14  C09  C10  118.87  3.000
 CV2  C10  C09  C07  119.95  3.000
 CV2  C14  C09  C07  121.16  3.000
 CV2  H4   C10  C11  119.83  3.000
 CV2  H4   C10  C09  119.53  3.000
 CV2  C11  C10  C09  120.64  3.000
 CV2  H5   C11  C12  120.06  3.000
 CV2  H5   C11  C10  119.81  3.000
 CV2  C12  C11  C10  120.13  3.000
 CV2  H6   C12  C13  120.12  3.000
 CV2  H6   C12  C11  120.24  3.000
 CV2  C13  C12  C11  119.64  3.000
 CV2  H7   C13  C14  119.62  3.000
 CV2  H7   C13  C12  120.15  3.000
 CV2  C14  C13  C12  120.24  3.000
 CV2  H8   C14  C13  119.89  3.000
 CV2  H8   C14  C09  119.62  3.000
 CV2  C13  C14  C09  120.49  3.000
 CV2  H10  N06  H9   106.81  3.000
 CV2  H10  N06  C05  110.40  3.000
 CV2  H9   N06  C05  111.03  3.000
 CV2  H12  O01  P02  113.88  3.000
 CV2  H13  O04  P02  115.70  3.000
 CV2  O04  P02  O03  109.75  3.000
 CV2  O04  P02  O01  106.86  3.000
 CV2  O03  P02  O01  115.18  3.000
 CV2  O01  P02  C05  100.40  3.000
 CV2  O04  P02  C05  107.98  3.000
 CV2  O03  P02  C05  115.92  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   73.99  30.0  2
 CV2  Var_02    H2   C08  C07  C09    0.93   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

