# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 12:11:31 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)[C@@H](O)C(C)(C)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
 6VO  6VO  (3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-diol  ligand  33  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6VO
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
 6VO  C13  C  CH1   0  -0.132   0.3859   0.1840   0.2029
 6VO  C14  C  CH2   0  -0.401   1.6431  -0.5058  -0.3466
 6VO  C16  C  CH3   0  -0.649   4.1316  -0.7363  -0.4555
 6VO  C20  C  CH3   0  -0.659   3.1255   1.5504  -0.2567
 6VO  C15  C  CH1   0  -0.243   2.9770   0.0790   0.1192
 6VO  N3   N  NH2   0  -0.790   0.3310   0.2764   1.6548
 6VO  C21  C  CH1   0   0.078  -0.8610  -0.5125  -0.3599
 6VO  C22  C  CT    0   0.190  -2.2194   0.1929  -0.1204
 6VO  C23  C  CH3   0  -0.694  -3.2412  -0.3657  -1.1123
 6VO  O6   O  OH1   0  -0.680  -2.6161  -0.1349   1.2073
 6VO  C24  C  CH3   0  -0.687  -2.1234   1.7054  -0.2846
 6VO  O5   O  OH1   0  -0.683  -0.9416  -1.8509   0.0831
 6VO  H1   H  HCH1  0   0.231   0.3748   1.2072  -0.1831
 6VO  H2   H  HCH2  0   0.218   1.6123  -1.5673  -0.0796
 6VO  H3   H  HCH2  0   0.202   1.6126  -0.4669  -1.4430
 6VO  H4   H  HCH3  0   0.224   5.0943  -0.3788  -0.0861
 6VO  H5   H  HCH3  0   0.222   4.0442  -1.7914  -0.1895
 6VO  H6   H  HCH3  0   0.211   4.1507  -0.6717  -1.5465
 6VO  H7   H  HCH3  0   0.213   3.0366   1.6835  -1.3380
 6VO  H8   H  HCH3  0   0.224   2.3687   2.1797   0.2148
 6VO  H9   H  HCH3  0   0.226   4.1009   1.9373   0.0441
 6VO  H10  H  HCH1  0   0.204   3.0325  -0.0046   1.2111
 6VO  H11  H  HNH2  0   0.331   0.4774  -0.6417   2.0592
 6VO  H12  H  HNH2  0   0.344   1.1030   0.8407   1.9875
 6VO  H14  H  HCH1  0   0.216  -0.7210  -0.5453  -1.4476
 6VO  H15  H  HCH3  0   0.237  -3.3039  -1.4529  -1.0539
 6VO  H16  H  HCH3  0   0.231  -4.2361   0.0416  -0.9136
 6VO  H17  H  HCH3  0   0.232  -2.9814  -0.0965  -2.1365
 6VO  H18  H  HOH1  0   0.449  -3.5768  -0.0984   1.2565
 6VO  H19  H  HCH3  0   0.223  -1.7088   1.9735  -1.2582
 6VO  H20  H  HCH3  0   0.232  -3.1157   2.1560  -0.2153
 6VO  H21  H  HCH3  0   0.240  -1.4965   2.1488   0.4884
 6VO  H22  H  HOH1  0   0.439  -1.4691  -1.8357   0.8923

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
 6VO  C20  C15  single  1.526  0.020  1.526
 6VO  C15  C16  single  1.526  0.020  1.526
 6VO  C15  C14  single  1.529  0.020  1.529
 6VO  C14  C13  single  1.536  0.020  1.536
 6VO  N3   C13  single  1.456  0.020  1.456
 6VO  C13  C21  single  1.535  0.020  1.535
 6VO  O5   C21  single  1.412  0.020  1.412
 6VO  C21  C22  single  1.549  0.020  1.549
 6VO  O6   C22  single  1.424  0.020  1.424
 6VO  C22  C24  single  1.524  0.020  1.524
 6VO  C22  C23  single  1.530  0.020  1.530
 6VO  C13  H1   single  0.970  0.020  1.090
 6VO  C14  H2   single  0.970  0.020  1.090
 6VO  C14  H3   single  0.970  0.020  1.090
 6VO  C16  H4   single  0.970  0.020  1.090
 6VO  C16  H5   single  0.970  0.020  1.090
 6VO  C16  H6   single  0.970  0.020  1.090
 6VO  C20  H7   single  0.970  0.020  1.090
 6VO  C20  H8   single  0.970  0.020  1.090
 6VO  C20  H9   single  0.970  0.020  1.090
 6VO  C15  H10  single  0.970  0.020  1.090
 6VO  N3   H11  single  0.890  0.020  1.040
 6VO  N3   H12  single  0.890  0.020  1.040
 6VO  C21  H14  single  0.970  0.020  1.090
 6VO  C23  H15  single  0.970  0.020  1.090
 6VO  C23  H16  single  0.970  0.020  1.090
 6VO  C23  H17  single  0.970  0.020  1.090
 6VO  O6   H18  single  0.850  0.020  0.980
 6VO  C24  H19  single  0.970  0.020  1.090
 6VO  C24  H20  single  0.970  0.020  1.090
 6VO  C24  H21  single  0.970  0.020  1.090
 6VO  O5   H22  single  0.850  0.020  0.980

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
 6VO  H1   C13  C21  106.67  3.000
 6VO  H1   C13  N3   106.99  3.000
 6VO  C21  C13  N3   111.33  3.000
 6VO  H1   C13  C14  107.60  3.000
 6VO  C21  C13  C14  109.27  3.000
 6VO  N3   C13  C14  114.60  3.000
 6VO  H3   C14  H2   106.09  3.000
 6VO  H3   C14  C15  108.36  3.000
 6VO  H2   C14  C15  108.73  3.000
 6VO  H3   C14  C13  108.59  3.000
 6VO  H2   C14  C13  108.98  3.000
 6VO  C15  C14  C13  115.67  3.000
 6VO  H6   C16  H5   107.56  3.000
 6VO  H6   C16  H4   107.65  3.000
 6VO  H5   C16  H4   107.74  3.000
 6VO  H6   C16  C15  110.95  3.000
 6VO  H5   C16  C15  111.35  3.000
 6VO  H4   C16  C15  111.41  3.000
 6VO  H9   C20  H8   107.22  3.000
 6VO  H9   C20  H7   107.59  3.000
 6VO  H8   C20  H7   107.51  3.000
 6VO  H9   C20  C15  111.15  3.000
 6VO  H8   C20  C15  112.46  3.000
 6VO  H7   C20  C15  110.68  3.000
 6VO  H10  C15  C20  108.30  3.000
 6VO  H10  C15  C16  107.22  3.000
 6VO  C20  C15  C16  110.41  3.000
 6VO  H10  C15  C14  108.56  3.000
 6VO  C16  C15  C14  109.94  3.000
 6VO  C20  C15  C14  112.25  3.000
 6VO  H12  N3   H11  105.28  3.000
 6VO  H12  N3   C13  109.53  3.000
 6VO  H11  N3   C13  109.56  3.000
 6VO  H14  C21  O5   106.85  3.000
 6VO  H14  C21  C22  106.19  3.000
 6VO  O5   C21  C22  109.45  3.000
 6VO  H14  C21  C13  105.87  3.000
 6VO  C22  C21  C13  116.67  3.000
 6VO  O5   C21  C13  111.18  3.000
 6VO  C24  C22  O6   110.27  3.000
 6VO  C24  C22  C23  109.54  3.000
 6VO  O6   C22  C23  109.54  3.000
 6VO  C23  C22  C21  108.61  3.000
 6VO  C24  C22  C21  112.33  3.000
 6VO  O6   C22  C21  106.48  3.000
 6VO  H17  C23  H16  107.19  3.000
 6VO  H17  C23  H15  108.07  3.000
 6VO  H16  C23  H15  108.02  3.000
 6VO  H17  C23  C22  111.08  3.000
 6VO  H16  C23  C22  110.73  3.000
 6VO  H15  C23  C22  111.57  3.000
 6VO  H18  O6   C22  108.48  3.000
 6VO  H21  C24  H20  108.06  3.000
 6VO  H21  C24  H19  108.32  3.000
 6VO  H20  C24  H19  107.48  3.000
 6VO  H21  C24  C22  111.32  3.000
 6VO  H20  C24  C22  110.20  3.000
 6VO  H19  C24  C22  111.32  3.000
 6VO  H22  O5   C21  106.20  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
 6VO  Var_01  C20  C15  C14  C13   -59.02  30.0  2
 6VO  Var_02  H7   C20  C15  C14   -57.95  30.0  3
 6VO  Var_03  H4   C16  C15  C14  -176.32  30.0  3
 6VO  Var_04  H19  C24  C22  C21    54.76  30.0  3
 6VO  Var_05  H15  C23  C22  C21    54.44  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
 6VO  chir_01  C13  C14  N3   C21  positiv
 6VO  chir_02  C21  O5   C13  C22  positiv

