# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:45:38 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)[C@@H](O)[C@H](C)CO
#
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
 05W  05W  (2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol  ligand  33  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_05W
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
 05W  N4   N  NH2   0  -0.792   0.4530  -0.0572  -1.7335
 05W  C16  C  CH1   0  -0.145   0.4391  -0.0335  -0.2774
 05W  C25  C  CH2   0  -0.387   1.7876   0.4685   0.2373
 05W  C26  C  CH1   0  -0.227   2.9760  -0.4435  -0.0734
 05W  C28  C  CH3   0  -0.653   4.2868   0.2820   0.2165
 05W  C27  C  CH3   0  -0.659   2.9137  -1.7481   0.7154
 05W  C17  C  CH1   0   0.073  -0.7164   0.7698   0.3519
 05W  C22  C  CH1   0  -0.320  -2.1222   0.3012  -0.0618
 05W  C23  C  CH3   0  -0.650  -3.1921   1.1071   0.6720
 05W  C24  C  CH2   0  -0.137  -2.2948  -1.1936   0.1914
 05W  O7   O  OH1   0  -0.672  -3.6137  -1.5753  -0.1297
 05W  O4   O  OH1   0  -0.667  -0.5614   2.1576   0.1165
 05W  H12  H  HNH2  0   0.349  -0.4251  -0.4007  -2.1028
 05W  H13  H  HCH1  0   0.225   0.3201  -1.0681   0.0597
 05W  H14  H  HCH2  0   0.216   1.9769   1.4621  -0.1818
 05W  H15  H  HCH2  0   0.210   1.7249   0.6074   1.3229
 05W  H16  H  HCH1  0   0.216   2.9452  -0.6837  -1.1408
 05W  H17  H  HCH3  0   0.209   4.3438   0.5819   1.2662
 05W  H18  H  HCH3  0   0.221   5.1485  -0.3559   0.0102
 05W  H19  H  HCH3  0   0.221   4.3887   1.1832  -0.3911
 05W  H20  H  HCH3  0   0.210   2.9338  -1.5510   1.7908
 05W  H21  H  HCH3  0   0.225   2.0112  -2.3228   0.5026
 05W  H22  H  HCH3  0   0.224   3.7659  -2.3891   0.4835
 05W  H23  H  HCH1  0   0.211  -0.6325   0.6522   1.4398
 05W  H24  H  HCH1  0   0.213  -2.2373   0.4759  -1.1413
 05W  H25  H  HCH3  0   0.211  -3.1237   0.9496   1.7519
 05W  H26  H  HCH3  0   0.229  -3.0815   2.1740   0.4861
 05W  H27  H  HCH3  0   0.233  -4.1943   0.8229   0.3570
 05W  H28  H  HCH2  0   0.203  -1.5781  -1.7653  -0.4102
 05W  H29  H  HCH2  0   0.189  -2.0604  -1.4037   1.2457
 05W  H30  H  HOH1  0   0.453  -3.6888  -2.5240   0.0055
 05W  H31  H  HOH1  0   0.434  -0.7304   2.3279  -0.8162
 05W  H2   H  HNH2  0   0.333   0.5799   0.8765  -2.1056

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
 05W  C22  C17  single  1.538  0.020  1.538
 05W  C22  C24  single  1.526  0.020  1.526
 05W  C22  C23  single  1.527  0.020  1.527
 05W  C17  O4   single  1.416  0.020  1.416
 05W  C17  C16  single  1.542  0.020  1.542
 05W  C24  O7   single  1.410  0.020  1.410
 05W  C25  C26  single  1.530  0.020  1.530
 05W  C25  C16  single  1.528  0.020  1.528
 05W  C27  C26  single  1.526  0.020  1.526
 05W  C26  C28  single  1.526  0.020  1.526
 05W  C16  N4   single  1.456  0.020  1.456
 05W  N4   H12  single  0.890  0.020  1.040
 05W  C16  H13  single  0.970  0.020  1.090
 05W  C25  H14  single  0.970  0.020  1.090
 05W  C25  H15  single  0.970  0.020  1.090
 05W  C26  H16  single  0.970  0.020  1.090
 05W  C28  H17  single  0.970  0.020  1.090
 05W  C28  H18  single  0.970  0.020  1.090
 05W  C28  H19  single  0.970  0.020  1.090
 05W  C27  H20  single  0.970  0.020  1.090
 05W  C27  H21  single  0.970  0.020  1.090
 05W  C27  H22  single  0.970  0.020  1.090
 05W  C17  H23  single  0.970  0.020  1.090
 05W  C22  H24  single  0.970  0.020  1.090
 05W  C23  H25  single  0.970  0.020  1.090
 05W  C23  H26  single  0.970  0.020  1.090
 05W  C23  H27  single  0.970  0.020  1.090
 05W  C24  H28  single  0.970  0.020  1.090
 05W  C24  H29  single  0.970  0.020  1.090
 05W  O7   H30  single  0.850  0.020  0.980
 05W  O4   H31  single  0.850  0.020  0.980
 05W  N4   H2   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
 05W  H2   N4   H12  106.69  3.000
 05W  H2   N4   C16  110.70  3.000
 05W  H12  N4   C16  111.21  3.000
 05W  H13  C16  C17  106.58  3.000
 05W  H13  C16  C25  107.62  3.000
 05W  C17  C16  C25  110.66  3.000
 05W  H13  C16  N4   107.07  3.000
 05W  C25  C16  N4   109.49  3.000
 05W  C17  C16  N4   115.08  3.000
 05W  H15  C25  H14  105.90  3.000
 05W  H15  C25  C26  108.73  3.000
 05W  H14  C25  C26  109.21  3.000
 05W  H15  C25  C16  108.94  3.000
 05W  H14  C25  C16  108.77  3.000
 05W  C26  C25  C16  114.91  3.000
 05W  H16  C26  C27  108.39  3.000
 05W  H16  C26  C28  108.29  3.000
 05W  C27  C26  C28  110.08  3.000
 05W  H16  C26  C25  107.88  3.000
 05W  C28  C26  C25  110.19  3.000
 05W  C27  C26  C25  111.90  3.000
 05W  H19  C28  H18  107.66  3.000
 05W  H19  C28  H17  107.64  3.000
 05W  H18  C28  H17  107.49  3.000
 05W  H19  C28  C26  111.53  3.000
 05W  H18  C28  C26  111.36  3.000
 05W  H17  C28  C26  110.96  3.000
 05W  H22  C27  H21  107.16  3.000
 05W  H22  C27  H20  107.49  3.000
 05W  H21  C27  H20  107.58  3.000
 05W  H22  C27  C26  111.13  3.000
 05W  H21  C27  C26  112.54  3.000
 05W  H20  C27  C26  110.71  3.000
 05W  H23  C17  O4   105.15  3.000
 05W  H23  C17  C22  107.68  3.000
 05W  O4   C17  C22  110.72  3.000
 05W  H23  C17  C16  106.95  3.000
 05W  O4   C17  C16  111.15  3.000
 05W  C22  C17  C16  114.61  3.000
 05W  H24  C22  C24  107.86  3.000
 05W  H24  C22  C23  108.33  3.000
 05W  C24  C22  C23  110.98  3.000
 05W  H24  C22  C17  108.13  3.000
 05W  C23  C22  C17  110.50  3.000
 05W  C24  C22  C17  110.92  3.000
 05W  H27  C23  H26  107.46  3.000
 05W  H27  C23  H25  107.81  3.000
 05W  H26  C23  H25  107.67  3.000
 05W  H27  C23  C22  111.60  3.000
 05W  H26  C23  C22  111.34  3.000
 05W  H25  C23  C22  110.77  3.000
 05W  H29  C24  H28  106.68  3.000
 05W  H29  C24  O7   111.45  3.000
 05W  H28  C24  O7   110.20  3.000
 05W  H29  C24  C22  108.79  3.000
 05W  H28  C24  C22  110.23  3.000
 05W  O7   C24  C22  109.46  3.000
 05W  H30  O7   C24  107.95  3.000
 05W  H31  O4   C17  108.36  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
 05W  Var_01  C27  C26  C25  C16  -69.12  30.0  3
 05W  Var_02  H20  C27  C26  C25  -60.70  30.0  3
 05W  Var_03  H17  C28  C26  C25   59.75  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
 05W  chir_01  C16  C17  C25  N4   positiv
 05W  chir_02  C17  O4   C16  C22  positiv
 05W  chir_03  C22  C17  C24  C23  negativ

