# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 08:26:28 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)[C@@H](O)C(C)=C
#
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
 17U  17U  (3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol  ligand  30  11  .  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_17U
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
 17U  N3   N  NH2   0  -0.782  -0.4229   2.1437  -0.0325
 17U  C11  C  CH1   0  -0.139   0.0021   0.7675   0.1661
 17U  C16  C  CH1   0  -0.019   1.4051   0.4912  -0.4136
 17U  O6   O  OH1   0  -0.666   2.3635   1.3914   0.1203
 17U  C17  C  C     0   0.150   1.8615  -0.9396  -0.2492
 17U  C23  C  CH3   0  -0.738   2.0597  -1.4427   1.1504
 17U  C18  C  C2    0  -0.585   2.0862  -1.7050  -1.3140
 17U  C12  C  CH2   0  -0.409  -1.0243  -0.1906  -0.4330
 17U  C13  C  CH1   0  -0.215  -2.4718   0.0412   0.0006
 17U  C15  C  CH3   0  -0.653  -3.3865  -0.9580  -0.7010
 17U  C14  C  CH3   0  -0.663  -2.6321  -0.0504   1.5139
 17U  H12  H  HNH2  0   0.342   0.3035   2.7760   0.2803
 17U  H13  H  HCH1  0   0.216   0.0486   0.5999   1.2504
 17U  H14  H  HCH1  0   0.224   1.3599   0.7170  -1.4849
 17U  H15  H  HOH1  0   0.443   2.3491   1.3266   1.0814
 17U  H16  H  HCH3  0   0.237   2.8123  -0.8591   1.6860
 17U  H17  H  HCH3  0   0.241   1.1404  -1.3811   1.7381
 17U  H18  H  HCH3  0   0.250   2.3873  -2.4811   1.1561
 17U  H19  H  H     0   0.234   1.9450  -1.3301  -2.3208
 17U  H20  H  H     0   0.232   2.4104  -2.7347  -1.2203
 17U  H21  H  HCH2  0   0.214  -0.9626  -0.1253  -1.5271
 17U  H22  H  HCH2  0   0.223  -0.7430  -1.2181  -0.1823
 17U  H23  H  HCH1  0   0.214  -2.7681   1.0473  -0.3104
 17U  H24  H  HCH3  0   0.224  -4.4340  -0.7851  -0.4476
 17U  H25  H  HCH3  0   0.221  -3.2927  -0.8900  -1.7868
 17U  H26  H  HCH3  0   0.210  -3.1423  -1.9837  -0.4130
 17U  H27  H  HCH3  0   0.229  -2.0463   0.7116   2.0294
 17U  H28  H  HCH3  0   0.224  -3.6749   0.0856   1.8073
 17U  H29  H  HCH3  0   0.209  -2.3104  -1.0278   1.8844
 17U  H2   H  HNH2  0   0.334  -0.5370   2.3203  -1.0249

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
 17U  C15  C13  single  1.526  0.020  1.526
 17U  N3   C11  single  1.454  0.020  1.454
 17U  C23  C17  single  1.500  0.020  1.500
 17U  C11  C12  single  1.527  0.020  1.527
 17U  C11  C16  single  1.543  0.020  1.543
 17U  C13  C14  single  1.525  0.020  1.525
 17U  C13  C12  single  1.529  0.020  1.529
 17U  C17  C18  double  1.330  0.020  1.330
 17U  C17  C16  single  1.511  0.020  1.511
 17U  C16  O6   single  1.419  0.020  1.419
 17U  N3   H12  single  0.890  0.020  1.040
 17U  C11  H13  single  0.970  0.020  1.090
 17U  C16  H14  single  0.970  0.020  1.090
 17U  O6   H15  single  0.850  0.020  0.980
 17U  C23  H16  single  0.970  0.020  1.090
 17U  C23  H17  single  0.970  0.020  1.090
 17U  C23  H18  single  0.970  0.020  1.090
 17U  C18  H19  single  0.930  0.020  1.080
 17U  C18  H20  single  0.930  0.020  1.080
 17U  C12  H21  single  0.970  0.020  1.090
 17U  C12  H22  single  0.970  0.020  1.090
 17U  C13  H23  single  0.970  0.020  1.090
 17U  C15  H24  single  0.970  0.020  1.090
 17U  C15  H25  single  0.970  0.020  1.090
 17U  C15  H26  single  0.970  0.020  1.090
 17U  C14  H27  single  0.970  0.020  1.090
 17U  C14  H28  single  0.970  0.020  1.090
 17U  C14  H29  single  0.970  0.020  1.090
 17U  N3   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
 17U  H2   N3   H12  105.91  3.000
 17U  H2   N3   C11  109.34  3.000
 17U  H12  N3   C11  109.82  3.000
 17U  H13  C11  C12  108.67  3.000
 17U  H13  C11  C16  107.77  3.000
 17U  C12  C11  C16  110.58  3.000
 17U  H13  C11  N3   106.96  3.000
 17U  C16  C11  N3   112.58  3.000
 17U  C12  C11  N3   110.11  3.000
 17U  H14  C16  C17  108.30  3.000
 17U  H14  C16  O6   105.36  3.000
 17U  C17  C16  O6   110.84  3.000
 17U  H14  C16  C11  107.04  3.000
 17U  O6   C16  C11  111.05  3.000
 17U  C17  C16  C11  113.79  3.000
 17U  H15  O6   C16  108.82  3.000
 17U  C18  C17  C23  122.09  3.000
 17U  C18  C17  C16  120.58  3.000
 17U  C23  C17  C16  117.32  3.000
 17U  H18  C23  H17  107.70  3.000
 17U  H18  C23  H16  107.43  3.000
 17U  H17  C23  H16  106.59  3.000
 17U  H18  C23  C17  111.37  3.000
 17U  H17  C23  C17  111.82  3.000
 17U  H16  C23  C17  111.67  3.000
 17U  H20  C18  H19  116.62  3.000
 17U  H20  C18  C17  121.87  3.000
 17U  H19  C18  C17  121.50  3.000
 17U  H22  C12  H21  105.65  3.000
 17U  H22  C12  C13  108.71  3.000
 17U  H21  C12  C13  109.08  3.000
 17U  H22  C12  C11  109.06  3.000
 17U  H21  C12  C11  108.43  3.000
 17U  C13  C12  C11  115.48  3.000
 17U  H23  C13  C14  107.99  3.000
 17U  H23  C13  C15  108.01  3.000
 17U  C14  C13  C15  110.74  3.000
 17U  H23  C13  C12  108.38  3.000
 17U  C14  C13  C12  111.84  3.000
 17U  C15  C13  C12  109.76  3.000
 17U  H26  C15  H25  107.54  3.000
 17U  H26  C15  H24  107.57  3.000
 17U  H25  C15  H24  107.67  3.000
 17U  H26  C15  C13  111.07  3.000
 17U  H25  C15  C13  111.41  3.000
 17U  H24  C15  C13  111.40  3.000
 17U  H29  C14  H28  107.53  3.000
 17U  H29  C14  H27  107.83  3.000
 17U  H28  C14  H27  107.40  3.000
 17U  H29  C14  C13  111.04  3.000
 17U  H28  C14  C13  111.08  3.000
 17U  H27  C14  C13  111.76  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
 17U  Var_01  C15  C13  C12  C11   178.45  30.0  2
 17U  Var_02  H19  C18  C17  C16    -0.31   0.0  2
 17U  Var_03  H16  C23  C17  C16   -59.92  30.0  3
 17U  Var_04  H24  C15  C13  C12  -177.24  30.0  3
 17U  Var_05  H27  C14  C13  C12    61.86  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
 17U  chir_01  C11  N3  C12  C16  negativ
 17U  chir_02  C16  O6  C11  C17  positiv

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
 17U  plan-1  C16  0.020
 17U  plan-1  C17  0.020
 17U  plan-1  C23  0.020
 17U  plan-1  C18  0.020
 17U  plan-1  H19  0.020
 17U  plan-1  H20  0.020

