# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:30:30 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: [(1R)-1-amino-2-(cyclohexylamino)ethyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CNC1CCCCC1)[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
 37E  37E  '[(1R)-1-amino-2-(cyclohexylamino)ethyl]phosphonic acid'  ligand  31  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_37E
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
 37E  C1   C  CH2    0  -0.290   0.6497   0.4374  -0.9472
 37E  N2   N  NH1    0  -0.651  -0.2971   0.4702   0.1634
 37E  C3   C  CH1    0  -0.368   1.6363  -0.7368  -0.9181
 37E  C5   C  CH1    0  -0.030  -1.6284  -0.0266  -0.1330
 37E  N10  N  NH2    0  -0.804   1.0009  -2.0472  -1.0530
 37E  P11  P  P      0   1.172   2.6979  -0.7196   0.6258
 37E  O11  O  O      0  -0.889   1.6981  -1.0770   1.7511
 37E  O12  O  OP    -1  -0.901   3.7820  -1.7824   0.4245
 37E  O13  O  OP    -1  -0.901   3.2431   0.7107   0.7190
 37E  C19  C  CH2    0  -0.450  -2.3244  -0.4478   1.1584
 37E  C20  C  CH2    0  -0.432  -3.7408  -0.9499   0.8979
 37E  C21  C  CH2    0  -0.428  -4.5746   0.0861   0.1499
 37E  C22  C  CH2    0  -0.435  -3.8812   0.5268  -1.1355
 37E  C23  C  CH2    0  -0.420  -2.4691   1.0289  -0.8509
 37E  H02  H  HCH2   0   0.190   0.0886   0.4129  -1.8909
 37E  H03  H  HCH2   0   0.184   1.2325   1.3650  -0.9727
 37E  H04  H  HNH1   0   0.347   0.1135  -0.0694   0.9242
 37E  H01  H  HCH1   0   0.172   2.3094  -0.5978  -1.7765
 37E  H1   H  HCH1   0   0.164  -1.6020  -0.9166  -0.7885
 37E  H05  H  HNH2   0   0.320   0.5827  -2.2917  -0.1633
 37E  H12  H  HNH2   0   0.321   0.2374  -2.0011  -1.7191
 37E  H2   H  HCH2   0   0.221  -1.7335  -1.2238   1.6558
 37E  H3   H  HCH2   0   0.205  -2.3535   0.4104   1.8400
 37E  H4   H  HCH2   0   0.207  -3.6924  -1.8706   0.3059
 37E  H5   H  HCH2   0   0.224  -4.2245  -1.2164   1.8411
 37E  H6   H  HCH2   0   0.222  -5.5674  -0.3151  -0.0696
 37E  H7   H  HCH2   0   0.206  -4.7267   0.9600   0.7933
 37E  H8   H  HCH2   0   0.206  -3.8337  -0.3201  -1.8289
 37E  H9   H  HCH2   0   0.223  -4.4664   1.3021  -1.6363
 37E  H10  H  HCH2   0   0.197  -2.5128   1.9253  -0.2210
 37E  H11  H  HCH2   0   0.220  -1.9791   1.3270  -1.7824

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
 37E  C1   N2   single  1.460  0.020  1.460
 37E  C1   C3   single  1.534  0.020  1.534
 37E  N2   C5   single  1.452  0.020  1.452
 37E  C3   N10  single  1.463  0.020  1.463
 37E  C3   P11  single  1.874  0.020  1.874
 37E  C5   C19  single  1.526  0.020  1.526
 37E  C5   C23  single  1.528  0.020  1.528
 37E  P11  O11  deloc   1.547  0.020  1.547
 37E  P11  O12  deloc   1.531  0.020  1.531
 37E  P11  O13  deloc   1.534  0.020  1.534
 37E  C19  C20  single  1.525  0.020  1.525
 37E  C20  C21  single  1.526  0.020  1.526
 37E  C21  C22  single  1.526  0.020  1.526
 37E  C22  C23  single  1.526  0.020  1.526
 37E  C1   H02  single  0.970  0.020  1.090
 37E  C1   H03  single  0.970  0.020  1.090
 37E  N2   H04  single  0.890  0.020  1.040
 37E  C3   H01  single  0.970  0.020  1.090
 37E  C5   H1   single  0.970  0.020  1.090
 37E  N10  H05  single  0.890  0.020  1.040
 37E  N10  H12  single  0.890  0.020  1.040
 37E  C19  H2   single  0.970  0.020  1.090
 37E  C19  H3   single  0.970  0.020  1.090
 37E  C20  H4   single  0.970  0.020  1.090
 37E  C20  H5   single  0.970  0.020  1.090
 37E  C21  H6   single  0.970  0.020  1.090
 37E  C21  H7   single  0.970  0.020  1.090
 37E  C22  H8   single  0.970  0.020  1.090
 37E  C22  H9   single  0.970  0.020  1.090
 37E  C23  H10  single  0.970  0.020  1.090
 37E  C23  H11  single  0.970  0.020  1.090

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
 37E  H03  C1   H02  105.70  3.000
 37E  H03  C1   C3   107.84  3.000
 37E  H02  C1   C3   109.13  3.000
 37E  H03  C1   N2   110.10  3.000
 37E  H02  C1   N2   108.84  3.000
 37E  C3   C1   N2   114.83  3.000
 37E  H04  N2   C5   109.92  3.000
 37E  H04  N2   C1   107.15  3.000
 37E  C5   N2   C1   115.58  3.000
 37E  H01  C3   P11  107.17  3.000
 37E  H01  C3   N10  107.89  3.000
 37E  P11  C3   N10  109.29  3.000
 37E  H01  C3   C1   106.39  3.000
 37E  P11  C3   C1   111.90  3.000
 37E  N10  C3   C1   113.87  3.000
 37E  H1   C5   C23  106.89  3.000
 37E  H1   C5   C19  106.88  3.000
 37E  C23  C5   C19  109.70  3.000
 37E  H1   C5   N2   112.00  3.000
 37E  C23  C5   N2   111.35  3.000
 37E  C19  C5   N2   109.87  3.000
 37E  H12  N10  H05  106.09  3.000
 37E  H12  N10  C3   110.30  3.000
 37E  H05  N10  C3   108.34  3.000
 37E  O13  P11  O12  113.80  3.000
 37E  O13  P11  O11  113.64  3.000
 37E  O12  P11  O11  113.13  3.000
 37E  O13  P11  C3   105.07  3.000
 37E  O12  P11  C3   106.64  3.000
 37E  O11  P11  C3   103.36  3.000
 37E  H3   C19  H2   106.66  3.000
 37E  H3   C19  C20  109.83  3.000
 37E  H2   C19  C20  110.21  3.000
 37E  H3   C19  C5   108.79  3.000
 37E  H2   C19  C5   109.50  3.000
 37E  C20  C19  C5   111.71  3.000
 37E  H5   C20  H4   106.31  3.000
 37E  H5   C20  C21  110.29  3.000
 37E  H4   C20  C21  109.26  3.000
 37E  H5   C20  C19  110.11  3.000
 37E  H4   C20  C19  109.14  3.000
 37E  C21  C20  C19  111.57  3.000
 37E  H7   C21  H6   106.53  3.000
 37E  H7   C21  C22  109.11  3.000
 37E  H6   C21  C22  110.46  3.000
 37E  H7   C21  C20  109.24  3.000
 37E  H6   C21  C20  110.22  3.000
 37E  C22  C21  C20  111.16  3.000
 37E  H9   C22  H8   106.36  3.000
 37E  H9   C22  C23  110.34  3.000
 37E  H8   C22  C23  109.41  3.000
 37E  H9   C22  C21  110.35  3.000
 37E  H8   C22  C21  109.25  3.000
 37E  C23  C22  C21  111.02  3.000
 37E  H11  C23  H10  106.52  3.000
 37E  H11  C23  C22  110.21  3.000
 37E  H10  C23  C22  109.84  3.000
 37E  H11  C23  C5   109.99  3.000
 37E  H10  C23  C5   108.46  3.000
 37E  C22  C23  C5   111.68  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
 37E  Var_01  C21  C20  C19  C5    -55.53  30.0  1
 37E  Var_02  C21  C22  C23  C5     56.58  30.0  1
 37E  Var_03  C22  C21  C20  C19    54.31  30.0  1
 37E  Var_04  C23  C22  C21  C20   -54.69  30.0  1
 37E  Var_05  C5   N2   C1   C3   -100.59  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
 37E  chir_01  C3  C1  N10  P11  positiv
 37E  chir_02  C5  N2  C19  C23  negativ

