# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 23:46:17 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: [(1R)-1-amino-3-phenylpropyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCc1ccccc1)[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
 2X0  2X0  '[(1R)-1-amino-3-phenylpropyl]phosphonic acid'  ligand  26  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2X0
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
 2X0  C6   C  CH2    0  -0.516   0.6347   0.0452  -0.7675
 2X0  C8   C  CR6    0   0.147   2.0844  -0.0406  -0.3876
 2X0  C3   C  CH1    0  -0.330  -1.6325   1.1226  -0.1442
 2X0  P11  P  P      0   1.168  -2.7508  -0.3764  -0.0056
 2X0  O12  O  OP    -1  -0.910  -4.0943   0.0527  -0.6076
 2X0  O13  O  OP    -1  -0.889  -2.0761  -1.5093  -0.7946
 2X0  N10  N  NH2    0  -0.807  -2.2207   2.1868   0.6723
 2X0  C1   C  CH2    0  -0.426  -0.1796   0.8406   0.2545
 2X0  C17  C  CR16   0  -0.320   2.5636  -1.0911   0.3937
 2X0  C18  C  CR16   0  -0.240   3.8976  -1.1500   0.7769
 2X0  C19  C  CR16   0  -0.279   4.7820  -0.1537   0.3827
 2X0  C20  C  CR16   0  -0.240   4.3193   0.8997  -0.3959
 2X0  C21  C  CR16   0  -0.315   2.9841   0.9530  -0.7732
 2X0  H1   H  HCH2   0   0.211   0.5450   0.5296  -1.7453
 2X0  H2   H  HCH2   0   0.247   0.1969  -0.9471  -0.8666
 2X0  H3   H  HCH1   0   0.165  -1.6284   1.4640  -1.1899
 2X0  H6   H  HNH2   0   0.315  -2.4079   1.7952   1.5886
 2X0  H7   H  HNH2   0   0.314  -1.5391   2.9237   0.8203
 2X0  H9   H  HCH2   0   0.198  -0.1685   0.3205   1.2189
 2X0  H10  H  HCH2   0   0.194   0.3316   1.7985   0.4244
 2X0  H11  H  HCR6   0   0.241   1.8824  -1.8749   0.7059
 2X0  H12  H  HCR6   0   0.248   4.2483  -1.9783   1.3798
 2X0  H13  H  HCR6   0   0.249   5.8226  -0.1982   0.6777
 2X0  H14  H  HCR6   0   0.248   5.0007   1.6789  -0.7141
 2X0  H15  H  HCR6   0   0.239   2.6329   1.7795  -1.3817
 2X0  O11  O  O      0  -0.912  -2.8070  -0.6327   1.5119

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
 2X0  O11  P11  deloc     1.540  0.020  1.540
 2X0  O13  P11  deloc     1.537  0.020  1.537
 2X0  P11  C3   single    1.875  0.020  1.875
 2X0  P11  O12  deloc     1.533  0.020  1.533
 2X0  C3   N10  single    1.465  0.020  1.465
 2X0  C3   C1   single    1.533  0.020  1.533
 2X0  C21  C20  aromatic  1.389  0.020  1.389
 2X0  C21  C8   aromatic  1.395  0.020  1.395
 2X0  C20  C19  aromatic  1.389  0.020  1.389
 2X0  C6   C1   single    1.530  0.020  1.530
 2X0  C6   C8   single    1.501  0.020  1.501
 2X0  C8   C17  aromatic  1.394  0.020  1.394
 2X0  C19  C18  aromatic  1.389  0.020  1.389
 2X0  C17  C18  aromatic  1.389  0.020  1.389
 2X0  C6   H1   single    0.970  0.020  1.090
 2X0  C6   H2   single    0.970  0.020  1.090
 2X0  C3   H3   single    0.970  0.020  1.090
 2X0  N10  H6   single    0.890  0.020  1.040
 2X0  N10  H7   single    0.890  0.020  1.040
 2X0  C1   H9   single    0.970  0.020  1.090
 2X0  C1   H10  single    0.970  0.020  1.090
 2X0  C17  H11  single    0.930  0.020  1.080
 2X0  C18  H12  single    0.930  0.020  1.080
 2X0  C19  H13  single    0.930  0.020  1.080
 2X0  C20  H14  single    0.930  0.020  1.080
 2X0  C21  H15  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
 2X0  H2   C6   H1   106.80  3.000
 2X0  H2   C6   C1   108.70  3.000
 2X0  H1   C6   C1   108.84  3.000
 2X0  H2   C6   C8   111.05  3.000
 2X0  H1   C6   C8   109.29  3.000
 2X0  C1   C6   C8   112.00  3.000
 2X0  C21  C8   C17  118.03  3.000
 2X0  C17  C8   C6   121.12  3.000
 2X0  C21  C8   C6   120.82  3.000
 2X0  H3   C3   C1   107.51  3.000
 2X0  H3   C3   N10  107.81  3.000
 2X0  C1   C3   N10  111.68  3.000
 2X0  H3   C3   P11  108.70  3.000
 2X0  C1   C3   P11  113.51  3.000
 2X0  N10  C3   P11  107.46  3.000
 2X0  O13  P11  O12  112.92  3.000
 2X0  O12  P11  O11  113.67  3.000
 2X0  O13  P11  O11  113.53  3.000
 2X0  O12  P11  C3   105.65  3.000
 2X0  O13  P11  C3   106.83  3.000
 2X0  O11  P11  C3   103.16  3.000
 2X0  H7   N10  H6   105.82  3.000
 2X0  H7   N10  C3   109.83  3.000
 2X0  H6   N10  C3   107.30  3.000
 2X0  H10  C1   H9   105.84  3.000
 2X0  H10  C1   C3   108.71  3.000
 2X0  H9   C1   C3   109.02  3.000
 2X0  H10  C1   C6   107.99  3.000
 2X0  H9   C1   C6   109.62  3.000
 2X0  C3   C1   C6   115.24  3.000
 2X0  H11  C17  C18  119.55  3.000
 2X0  H11  C17  C8   119.34  3.000
 2X0  C18  C17  C8   121.11  3.000
 2X0  H12  C18  C19  120.03  3.000
 2X0  H12  C18  C17  119.80  3.000
 2X0  C19  C18  C17  120.17  3.000
 2X0  H13  C19  C20  120.27  3.000
 2X0  H13  C19  C18  120.34  3.000
 2X0  C20  C19  C18  119.39  3.000
 2X0  H14  C20  C21  119.84  3.000
 2X0  H14  C20  C19  120.05  3.000
 2X0  C21  C20  C19  120.11  3.000
 2X0  H15  C21  C20  119.54  3.000
 2X0  H15  C21  C8   119.28  3.000
 2X0  C20  C21  C8   121.19  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
 2X0  CONST_01  C19  C20  C21  C8     0.00   0.0  0
 2X0  CONST_02  C19  C18  C17  C8     0.00   0.0  0
 2X0  CONST_03  C20  C21  C8   C17    0.00   0.0  0
 2X0  CONST_04  C20  C19  C18  C17    0.00   0.0  0
 2X0  CONST_05  C21  C20  C19  C18    0.00   0.0  0
 2X0  CONST_06  C21  C8   C17  C18    0.00   0.0  0
 2X0  CONST_07  C20  C21  C8   C6   180.00   0.0  0
 2X0  CONST_08  C18  C17  C8   C6   180.00   0.0  0
 2X0  CONST_09  H14  C20  C21  C8   180.00   0.0  0
 2X0  CONST_10  H12  C18  C17  C8   180.00   0.0  0
 2X0  CONST_11  H15  C21  C8   C17  180.00   0.0  0
 2X0  CONST_12  H13  C19  C18  C17  180.00   0.0  0
 2X0  CONST_13  H11  C17  C18  C19  180.00   0.0  0
 2X0  Var_01    C21  C8   C6   C1   -87.53  30.0  2
 2X0  Var_02    C3   C1   C6   C8   172.79  30.0  3

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
 2X0  chir_01  C3  P11  N10  C1  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
 2X0  plan-1  C6   0.020
 2X0  plan-1  C8   0.020
 2X0  plan-1  C17  0.020
 2X0  plan-1  C18  0.020
 2X0  plan-1  C19  0.020
 2X0  plan-1  C20  0.020
 2X0  plan-1  C21  0.020
 2X0  plan-1  H11  0.020
 2X0  plan-1  H12  0.020
 2X0  plan-1  H13  0.020
 2X0  plan-1  H14  0.020
 2X0  plan-1  H15  0.020

