# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:03:51 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-methyl-1-[(oxan-4-yl)amino]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CNC1CCOCC1
#
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
 WND  WND  2-methyl-1-[(oxan-4-yl)amino]propan-2-ol  ligand  31  12  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WND
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
 WND  C01  C  CH3   0  -0.671  -41.5137  -1.5084  -18.2402
 WND  C02  C  CT    0   0.195  -40.9759  -2.7105  -17.4771
 WND  C03  C  CH3   0  -0.662  -41.5742  -2.7654  -16.0749
 WND  C05  C  CH2   0  -0.291  -39.4417  -2.6745  -17.4080
 WND  C07  C  CH1   0  -0.046  -37.5555  -1.5907  -16.2885
 WND  C08  C  CH2   0  -0.477  -37.0409  -0.2019  -15.9249
 WND  C09  C  CH2   0  -0.181  -35.6275  -0.2783  -15.3705
 WND  C11  C  CH2   0  -0.181  -35.9586  -2.4481  -14.5629
 WND  C12  C  CH2   0  -0.456  -37.3924  -2.4945  -15.0684
 WND  N06  N  NH1   0  -0.608  -38.9408  -1.5028  -16.7175
 WND  O04  O  OH1   0  -0.680  -41.3637  -3.8554  -18.2281
 WND  O10  O  O2    0  -0.485  -35.5435  -1.1354  -14.2531
 WND  H1   H  HCH3  0   0.226  -41.2661  -0.5796  -17.7264
 WND  H2   H  HCH3  0   0.229  -41.0979  -1.4588  -19.2489
 WND  H3   H  HCH3  0   0.234  -42.6010  -1.5553  -18.3240
 WND  H4   H  HCH3  0   0.227  -41.2673  -1.9010  -15.4887
 WND  H5   H  HCH3  0   0.225  -42.6647  -2.7862  -16.1153
 WND  H6   H  HCH3  0   0.219  -41.2382  -3.6586  -15.5408
 WND  H7   H  HCH2  0   0.223  -39.1100  -3.5677  -16.8696
 WND  H8   H  HCH2  0   0.208  -39.0447  -2.7666  -18.4314
 WND  H9   H  HCH1  0   0.188  -36.9058  -1.9869  -17.0903
 WND  H10  H  HCH2  0   0.237  -37.0455   0.4506  -16.8032
 WND  H11  H  HCH2  0   0.225  -37.7095   0.2473  -15.1835
 WND  H12  H  HCH2  0   0.195  -34.9412  -0.6147  -16.1623
 WND  H13  H  HCH2  0   0.236  -35.2887   0.7062  -15.0438
 WND  H14  H  HCH2  0   0.235  -35.8531  -3.0392  -13.6515
 WND  H15  H  HCH2  0   0.195  -35.2909  -2.8899  -15.3180
 WND  H16  H  HCH2  0   0.222  -38.0809  -2.1638  -14.2845
 WND  H17  H  HCH2  0   0.235  -37.6419  -3.5332  -15.2992
 WND  H18  H  HNH1  0   0.345  -39.0289  -0.7034  -17.3335
 WND  H20  H  HOH1  0   0.440  -41.0856  -4.6399  -17.7434

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
 WND  O04  C02  single  1.423  0.020  1.423
 WND  C01  C02  single  1.522  0.020  1.522
 WND  C05  C02  single  1.536  0.020  1.536
 WND  C05  N06  single  1.449  0.020  1.449
 WND  C02  C03  single  1.525  0.020  1.525
 WND  N06  C07  single  1.453  0.020  1.453
 WND  C07  C08  single  1.525  0.020  1.525
 WND  C07  C12  single  1.527  0.020  1.527
 WND  C08  C09  single  1.520  0.020  1.520
 WND  C09  O10  single  1.411  0.020  1.411
 WND  C12  C11  single  1.521  0.020  1.521
 WND  C11  O10  single  1.411  0.020  1.411
 WND  C01  H1   single  0.970  0.020  1.090
 WND  C01  H2   single  0.970  0.020  1.090
 WND  C01  H3   single  0.970  0.020  1.090
 WND  C03  H4   single  0.970  0.020  1.090
 WND  C03  H5   single  0.970  0.020  1.090
 WND  C03  H6   single  0.970  0.020  1.090
 WND  C05  H7   single  0.970  0.020  1.090
 WND  C05  H8   single  0.970  0.020  1.090
 WND  C07  H9   single  0.970  0.020  1.090
 WND  C08  H10  single  0.970  0.020  1.090
 WND  C08  H11  single  0.970  0.020  1.090
 WND  C09  H12  single  0.970  0.020  1.090
 WND  C09  H13  single  0.970  0.020  1.090
 WND  C11  H14  single  0.970  0.020  1.090
 WND  C11  H15  single  0.970  0.020  1.090
 WND  C12  H16  single  0.970  0.020  1.090
 WND  C12  H17  single  0.970  0.020  1.090
 WND  N06  H18  single  0.890  0.020  1.040
 WND  O04  H20  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
 WND  H3   C01  H2   108.08  3.000
 WND  H3   C01  H1   107.41  3.000
 WND  H2   C01  H1   108.08  3.000
 WND  H3   C01  C02  110.89  3.000
 WND  H2   C01  C02  111.37  3.000
 WND  H1   C01  C02  110.87  3.000
 WND  O04  C02  C05  108.35  3.000
 WND  C05  C02  C03  110.56  3.000
 WND  O04  C02  C03  110.44  3.000
 WND  C03  C02  C01  110.53  3.000
 WND  C05  C02  C01  110.91  3.000
 WND  O04  C02  C01  105.93  3.000
 WND  H6   C03  H5   108.03  3.000
 WND  H6   C03  H4   107.40  3.000
 WND  H5   C03  H4   108.47  3.000
 WND  H6   C03  C02  110.97  3.000
 WND  H5   C03  C02  111.01  3.000
 WND  H4   C03  C02  110.84  3.000
 WND  H8   C05  H7   106.23  3.000
 WND  H8   C05  N06  112.69  3.000
 WND  H7   C05  N06  108.71  3.000
 WND  H8   C05  C02  108.43  3.000
 WND  H7   C05  C02  107.80  3.000
 WND  N06  C05  C02  112.68  3.000
 WND  H9   C07  N06  111.58  3.000
 WND  H9   C07  C12  107.74  3.000
 WND  N06  C07  C12  111.93  3.000
 WND  H9   C07  C08  107.52  3.000
 WND  C12  C07  C08  108.21  3.000
 WND  N06  C07  C08  109.70  3.000
 WND  H11  C08  H10  107.24  3.000
 WND  H11  C08  C09  109.97  3.000
 WND  H10  C08  C09  109.07  3.000
 WND  H11  C08  C07  109.21  3.000
 WND  H10  C08  C07  110.50  3.000
 WND  C09  C08  C07  110.79  3.000
 WND  H13  C09  H12  107.31  3.000
 WND  H13  C09  O10  107.01  3.000
 WND  H12  C09  O10  110.31  3.000
 WND  H13  C09  C08  110.64  3.000
 WND  H12  C09  C08  109.44  3.000
 WND  O10  C09  C08  112.01  3.000
 WND  H15  C11  H14  107.27  3.000
 WND  H15  C11  O10  110.22  3.000
 WND  H14  C11  O10  106.98  3.000
 WND  H15  C11  C12  109.37  3.000
 WND  H14  C11  C12  110.61  3.000
 WND  O10  C11  C12  112.25  3.000
 WND  H17  C12  H16  107.15  3.000
 WND  H17  C12  C11  108.32  3.000
 WND  H16  C12  C11  110.23  3.000
 WND  H17  C12  C07  111.68  3.000
 WND  H16  C12  C07  109.04  3.000
 WND  C11  C12  C07  110.37  3.000
 WND  H18  N06  C07  108.07  3.000
 WND  H18  N06  C05  108.56  3.000
 WND  C07  N06  C05  114.92  3.000
 WND  H20  O04  C02  108.12  3.000
 WND  C11  O10  C09  111.94  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
 WND  Var_01  O10  C09  C08  C07  -56.59  30.0  1
 WND  Var_02  O10  C11  C12  C07   56.77  30.0  1
 WND  Var_03  C12  C11  O10  C09  -58.99  30.0  1
 WND  Var_04  C07  N06  C05  C02  163.34  30.0  3
 WND  Var_05  N06  C05  C02  C01   61.21  30.0  2
 WND  Var_06  H4   C03  C02  C01  -64.10  30.0  3
 WND  Var_07  H1   C01  C02  C03   59.92  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
 WND  chir_01  C07  N06  C08  C12  negativ

