# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 08:13:14 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  33  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 OK
;

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  -0.278   0.4340  -0.6904  -1.2172
 37E  N2   N  NH1   0  -0.600  -0.4401  -0.7709  -0.0697
 37E  C3   C  CH1   0  -0.404   1.8965  -0.8760  -0.8207
 37E  C5   C  CH1   0  -0.022  -1.8416  -0.4868  -0.3392
 37E  N10  N  NH2   0  -0.796   2.2858  -2.2000  -0.3633
 37E  P11  P  P     0   1.371   2.3960   0.2814   0.5005
 37E  O11  O  O     0  -0.718   2.0932  -0.1143   1.8968
 37E  O12  O  OH1   0  -0.753   3.9701   0.4357   0.1767
 37E  O13  O  OH1   0  -0.745   1.7385   1.7151   0.1784
 37E  C19  C  CH2   0  -0.452  -2.6811  -0.9433   0.8510
 37E  C20  C  CH2   0  -0.434  -4.1622  -0.6403   0.6523
 37E  C21  C  CH2   0  -0.428  -4.3920   0.8420   0.3795
 37E  C22  C  CH2   0  -0.435  -3.5511   1.3110  -0.8025
 37E  C23  C  CH2   0  -0.429  -2.0715   1.0025  -0.5913
 37E  H02  H  HCH2  0   0.218   0.2012  -1.4318  -1.9997
 37E  H03  H  HCH2  0   0.229   0.3209   0.2887  -1.6855
 37E  H04  H  HNH1  0   0.335  -0.3773  -1.7022   0.3245
 37E  H01  H  HCH1  0   0.289   2.5050  -0.6363  -1.6985
 37E  H1   H  HCH1  0   0.179  -2.1953  -1.0368  -1.2314
 37E  H05  H  HNH2  0   0.350   1.7319  -2.4921   0.4320
 37E  H12  H  HNH2  0   0.363   2.1214  -2.8759  -1.0988
 37E  H16  H  HOH1  0   0.488   4.4744   0.8217   0.9057
 37E  H17  H  HOH1  0   0.486   1.9606   2.0914  -0.6825
 37E  H2   H  HCH2  0   0.227  -2.5367  -2.0158   1.0164
 37E  H3   H  HCH2  0   0.214  -2.3167  -0.4331   1.7497
 37E  H4   H  HCH2  0   0.210  -4.5418  -1.2267  -0.1915
 37E  H5   H  HCH2  0   0.228  -4.7284  -0.9595   1.5306
 37E  H6   H  HCH2  0   0.226  -5.4515   1.0350   0.1938
 37E  H7   H  HCH2  0   0.208  -4.1193   1.4208   1.2687
 37E  H8   H  HCH2  0   0.209  -3.8990   0.8118  -1.7134
 37E  H9   H  HCH2  0   0.228  -3.6875   2.3824  -0.9673
 37E  H10  H  HCH2  0   0.210  -1.6910   1.5611   0.2706
 37E  H11  H  HCH2  0   0.226  -1.5023   1.3431  -1.4599

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  1.445  0.020  1.445
 37E  C1   C3   single  1.527  0.020  1.527
 37E  N2   C5   single  1.455  0.020  1.455
 37E  C3   N10  single  1.454  0.020  1.454
 37E  C3   P11  single  1.826  0.020  1.826
 37E  C5   C19  single  1.526  0.020  1.526
 37E  C5   C23  single  1.528  0.020  1.528
 37E  P11  O11  double  1.483  0.020  1.483
 37E  P11  O12  single  1.614  0.020  1.614
 37E  P11  O13  single  1.610  0.020  1.610
 37E  C19  C20  single  1.525  0.020  1.525
 37E  C20  C21  single  1.525  0.020  1.525
 37E  C21  C22  single  1.525  0.020  1.525
 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  O12  H16  single  0.850  0.020  0.980
 37E  O13  H17  single  0.850  0.020  0.980
 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  106.07  3.000
 37E  H03  C1   C3   108.65  3.000
 37E  H02  C1   C3   107.74  3.000
 37E  H03  C1   N2   109.16  3.000
 37E  H02  C1   N2   113.48  3.000
 37E  C3   C1   N2   111.50  3.000
 37E  H04  N2   C5   108.13  3.000
 37E  H04  N2   C1   108.83  3.000
 37E  C5   N2   C1   115.13  3.000
 37E  H01  C3   P11  106.82  3.000
 37E  H01  C3   N10  107.63  3.000
 37E  P11  C3   N10  106.04  3.000
 37E  H01  C3   C1   107.31  3.000
 37E  P11  C3   C1   111.90  3.000
 37E  N10  C3   C1   116.68  3.000
 37E  H1   C5   C23  107.66  3.000
 37E  H1   C5   C19  107.72  3.000
 37E  C23  C5   C19  109.72  3.000
 37E  H1   C5   N2   111.12  3.000
 37E  C23  C5   N2   111.46  3.000
 37E  C19  C5   N2   109.09  3.000
 37E  H12  N10  H05  106.81  3.000
 37E  H12  N10  C3   109.63  3.000
 37E  H05  N10  C3   111.31  3.000
 37E  O13  P11  O12  105.84  3.000
 37E  O13  P11  O11  110.05  3.000
 37E  O12  P11  O11  114.43  3.000
 37E  O13  P11  C3   107.93  3.000
 37E  O12  P11  C3   100.49  3.000
 37E  O11  P11  C3   117.15  3.000
 37E  H16  O12  P11  113.30  3.000
 37E  H17  O13  P11  115.57  3.000
 37E  H3   C19  H2   106.76  3.000
 37E  H3   C19  C20  109.71  3.000
 37E  H2   C19  C20  110.03  3.000
 37E  H3   C19  C5   108.50  3.000
 37E  H2   C19  C5   109.77  3.000
 37E  C20  C19  C5   111.92  3.000
 37E  H5   C20  H4   106.45  3.000
 37E  H5   C20  C21  110.48  3.000
 37E  H4   C20  C21  109.29  3.000
 37E  H5   C20  C19  109.91  3.000
 37E  H4   C20  C19  109.30  3.000
 37E  C21  C20  C19  111.28  3.000
 37E  H7   C21  H6   106.62  3.000
 37E  H7   C21  C22  109.23  3.000
 37E  H6   C21  C22  110.41  3.000
 37E  H7   C21  C20  109.32  3.000
 37E  H6   C21  C20  110.38  3.000
 37E  C22  C21  C20  110.77  3.000
 37E  H9   C22  H8   106.36  3.000
 37E  H9   C22  C23  109.89  3.000
 37E  H8   C22  C23  109.32  3.000
 37E  H9   C22  C21  110.47  3.000
 37E  H8   C22  C21  109.23  3.000
 37E  C23  C22  C21  111.43  3.000
 37E  H11  C23  H10  106.59  3.000
 37E  H11  C23  C22  109.39  3.000
 37E  H10  C23  C22  110.04  3.000
 37E  H11  C23  C5   110.89  3.000
 37E  H10  C23  C5   108.36  3.000
 37E  C22  C23  C5   111.46  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   -56.04  30.0  1
 37E  Var_02  C21  C22  C23  C5    56.48  30.0  1
 37E  Var_03  C22  C21  C20  C19   54.78  30.0  1
 37E  Var_04  C23  C22  C21  C20  -55.18  30.0  1
 37E  Var_05  C5   N2   C1   C3   174.78  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

