# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:59:55 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (6~{R})-1,4-oxazepan-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CNCCOC1
#
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
 8KB  8KB  (6~{R})-1,4-oxazepan-6-ol  ligand  19  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8KB
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
 8KB  C4   C  CH2   0  -0.202   0.4321   1.1470  -0.5299
 8KB  O    O  OH1   0  -0.675   2.5561   0.0587  -0.0550
 8KB  C    C  CH1   0   0.012   1.1747   0.0515   0.2459
 8KB  O1   O  O2    0  -0.487  -0.7537   1.5472   0.1187
 8KB  C3   C  CH2   0  -0.156  -1.8627   0.6938  -0.0388
 8KB  C2   C  CH2   0  -0.333  -1.6441  -0.7370   0.4265
 8KB  N    N  NH1   0  -0.614  -0.7070  -1.4332  -0.4369
 8KB  C1   C  CH2   0  -0.297   0.6877  -1.3704  -0.0492
 8KB  H9   H  HCH2  0   0.230   1.0698   2.0358  -0.5572
 8KB  H10  H  HCH2  0   0.206   0.2472   0.8451  -1.5695
 8KB  H1   H  HOH1  0   0.451   2.9449   0.8522   0.3254
 8KB  H    H  HCH1  0   0.208   1.0191   0.2728   1.3113
 8KB  H7   H  HCH2  0   0.222  -2.6729   1.1449   0.5392
 8KB  H8   H  HCH2  0   0.192  -2.1800   0.6630  -1.0903
 8KB  H5   H  HCH2  0   0.207  -1.3600  -0.7564   1.4892
 8KB  H6   H  HCH2  0   0.242  -2.6113  -1.2399   0.3597
 8KB  H11  H  HNH1  0   0.360  -0.9734  -2.4028  -0.5254
 8KB  H2   H  HCH2  0   0.226   1.2783  -1.7590  -0.8840
 8KB  H3   H  HCH2  0   0.208   0.9195  -1.9986   0.8235

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
 8KB  C4  O1   single  1.410  0.020  1.410
 8KB  C4  C    single  1.534  0.020  1.534
 8KB  O1  C3   single  1.408  0.020  1.408
 8KB  O   C    single  1.414  0.020  1.414
 8KB  C3  C2   single  1.520  0.020  1.520
 8KB  C   C1   single  1.532  0.020  1.532
 8KB  C2  N    single  1.452  0.020  1.452
 8KB  C1  N    single  1.449  0.020  1.449
 8KB  C4  H9   single  0.970  0.020  1.090
 8KB  C4  H10  single  0.970  0.020  1.090
 8KB  O   H1   single  0.850  0.020  0.980
 8KB  C   H    single  0.970  0.020  1.090
 8KB  C3  H7   single  0.970  0.020  1.090
 8KB  C3  H8   single  0.970  0.020  1.090
 8KB  C2  H5   single  0.970  0.020  1.090
 8KB  C2  H6   single  0.970  0.020  1.090
 8KB  N   H11  single  0.890  0.020  1.040
 8KB  C1  H2   single  0.970  0.020  1.090
 8KB  C1  H3   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
 8KB  H10  C4  H9  107.33  3.000
 8KB  H10  C4  O1  111.84  3.000
 8KB  H9   C4  O1  105.73  3.000
 8KB  H10  C4  C   111.34  3.000
 8KB  H9   C4  C   108.10  3.000
 8KB  O1   C4  C   112.16  3.000
 8KB  H1   O   C   108.36  3.000
 8KB  H    C   C1  109.19  3.000
 8KB  H    C   O   110.09  3.000
 8KB  C1   C   O   105.92  3.000
 8KB  H    C   C4  106.13  3.000
 8KB  C1   C   C4  114.31  3.000
 8KB  O    C   C4  111.20  3.000
 8KB  C3   O1  C4  116.04  3.000
 8KB  H8   C3  H7  107.68  3.000
 8KB  H8   C3  C2  107.94  3.000
 8KB  H7   C3  C2  109.47  3.000
 8KB  H8   C3  O1  110.57  3.000
 8KB  H7   C3  O1  105.94  3.000
 8KB  C2   C3  O1  115.02  3.000
 8KB  H6   C2  H5  106.24  3.000
 8KB  H6   C2  N   108.32  3.000
 8KB  H5   C2  N   113.53  3.000
 8KB  H6   C2  C3  106.70  3.000
 8KB  H5   C2  C3  110.45  3.000
 8KB  N    C2  C3  111.23  3.000
 8KB  H11  N   C1  108.61  3.000
 8KB  H11  N   C2  110.02  3.000
 8KB  C1   N   C2  116.19  3.000
 8KB  H3   C1  H2  106.79  3.000
 8KB  H3   C1  N   112.97  3.000
 8KB  H2   C1  N   107.46  3.000
 8KB  H3   C1  C   108.08  3.000
 8KB  H2   C1  C   107.77  3.000
 8KB  N    C1  C   113.44  3.000

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
 8KB  chir_01  C  C4  O  C1  positiv

