# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 17:22:43 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 6-amino-N-hydroxyhexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCC(=O)NO
#
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
 6XA  6XA  6-amino-N-hydroxyhexanamide  ligand  24  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6XA
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
 6XA  C2   C  CH2   0  -0.271  -4.0519   0.4501   0.0306
 6XA  C3   C  CH2   0  -0.426  -2.7400  -0.3198   0.0359
 6XA  C4   C  CH2   0  -0.420  -1.5264   0.5866  -0.1202
 6XA  C5   C  CH2   0  -0.416  -0.2087  -0.1771  -0.1032
 6XA  C6   C  CH2   0  -0.581   0.9873   0.7517  -0.2821
 6XA  C7   C  C     0   0.530   2.3016   0.0072  -0.3041
 6XA  N1   N  NH2   0  -0.801  -5.1879  -0.4504   0.1718
 6XA  N8   N  NH1   0  -0.377   3.2639   0.5926   0.4327
 6XA  O10  O  O     0  -0.484   2.4843  -1.0068  -0.9565
 6XA  O9   O  OH1   0  -0.545   4.4701  -0.0168   0.5994
 6XA  H1   H  HCH2  0   0.187  -4.0096   1.2270   0.8082
 6XA  H2   H  HCH2  0   0.211  -4.1497   0.9784  -0.9223
 6XA  H3   H  HCH2  0   0.211  -2.6556  -0.8826   0.9729
 6XA  H4   H  HCH2  0   0.213  -2.7566  -1.0613  -0.7690
 6XA  H5   H  HCH2  0   0.214  -1.6072   1.1465  -1.0586
 6XA  H6   H  HCH2  0   0.214  -1.5235   1.3347   0.6799
 6XA  H7   H  HCH2  0   0.226  -0.1149  -0.7212   0.8419
 6XA  H8   H  HCH2  0   0.227  -0.2106  -0.9294  -0.8954
 6XA  H9   H  HCH2  0   0.268   0.8995   1.2817  -1.2359
 6XA  H10  H  HCH2  0   0.249   0.9842   1.5209   0.4943
 6XA  H11  H  HNH2  0   0.336  -5.1632  -0.8718   1.0927
 6XA  H12  H  HNH2  0   0.345  -6.0468   0.0842   0.1435
 6XA  H14  H  HNH1  0   0.414   3.0771   1.3488   1.0748
 6XA  H15  H  HOH1  0   0.477   5.0575   0.3572  -0.0698

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
 6XA  O10  C7   double  1.220  0.020  1.220
 6XA  O9   N8   single  1.362  0.020  1.362
 6XA  C7   N8   single  1.346  0.020  1.346
 6XA  C7   C6   single  1.511  0.020  1.511
 6XA  C6   C5   single  1.525  0.020  1.525
 6XA  C5   C4   single  1.523  0.020  1.523
 6XA  C3   C4   single  1.523  0.020  1.523
 6XA  C3   C2   single  1.521  0.020  1.521
 6XA  C2   N1   single  1.456  0.020  1.456
 6XA  C2   H1   single  0.970  0.020  1.090
 6XA  C2   H2   single  0.970  0.020  1.090
 6XA  C3   H3   single  0.970  0.020  1.090
 6XA  C3   H4   single  0.970  0.020  1.090
 6XA  C4   H5   single  0.970  0.020  1.090
 6XA  C4   H6   single  0.970  0.020  1.090
 6XA  C5   H7   single  0.970  0.020  1.090
 6XA  C5   H8   single  0.970  0.020  1.090
 6XA  C6   H9   single  0.970  0.020  1.090
 6XA  C6   H10  single  0.970  0.020  1.090
 6XA  N1   H11  single  0.890  0.020  1.040
 6XA  N1   H12  single  0.890  0.020  1.040
 6XA  N8   H14  single  0.860  0.020  1.020
 6XA  O9   H15  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
 6XA  H2   C2  H1   106.15  3.000
 6XA  H2   C2  N1   108.26  3.000
 6XA  H1   C2  N1   113.46  3.000
 6XA  H2   C2  C3   108.95  3.000
 6XA  H1   C2  C3   108.77  3.000
 6XA  N1   C2  C3   111.07  3.000
 6XA  H4   C3  H3   106.38  3.000
 6XA  H4   C3  C4   109.87  3.000
 6XA  H3   C3  C4   109.38  3.000
 6XA  H4   C3  C2   109.10  3.000
 6XA  H3   C3  C2   109.22  3.000
 6XA  C4   C3  C2   112.69  3.000
 6XA  H6   C4  H5   106.06  3.000
 6XA  H6   C4  C5   109.39  3.000
 6XA  H5   C4  C5   109.24  3.000
 6XA  H6   C4  C3   109.50  3.000
 6XA  H5   C4  C3   109.46  3.000
 6XA  C5   C4  C3   112.95  3.000
 6XA  H8   C5  H7   106.50  3.000
 6XA  H8   C5  C6   109.62  3.000
 6XA  H7   C5  C6   109.69  3.000
 6XA  H8   C5  C4   109.61  3.000
 6XA  H7   C5  C4   109.45  3.000
 6XA  C6   C5  C4   111.83  3.000
 6XA  H10  C6  H9   106.14  3.000
 6XA  H10  C6  C7   111.08  3.000
 6XA  H9   C6  C7   107.20  3.000
 6XA  H10  C6  C5   110.07  3.000
 6XA  H9   C6  C5   109.52  3.000
 6XA  C7   C6  C5   112.57  3.000
 6XA  O10  C7  N8   123.19  3.000
 6XA  N8   C7  C6   113.56  3.000
 6XA  O10  C7  C6   123.22  3.000
 6XA  H12  N1  H11  105.42  3.000
 6XA  H12  N1  C2   109.43  3.000
 6XA  H11  N1  C2   109.05  3.000
 6XA  H14  N8  O9   114.92  3.000
 6XA  H14  N8  C7   122.80  3.000
 6XA  O9   N8  C7   120.37  3.000
 6XA  H15  O9  N8   106.30  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
 6XA  CONST_01  O9   N8  C7  C6    180.00   0.0  0
 6XA  CONST_02  O9   N8  C7  O10     0.00   0.0  0
 6XA  CONST_03  H14  N8  C7  C6      0.00   0.0  0
 6XA  Var_01    C5   C4  C3  C2    179.49  30.0  3
 6XA  Var_02    C6   C5  C4  C3    179.14  30.0  1
 6XA  Var_03    C7   C6  C5  C4   -178.50  30.0  1
 6XA  Var_04    N1   C2  C3  C4    179.58  30.0  3
 6XA  Var_05    O10  C7  C6  C5     46.01  30.0  2
 6XA  Var_06    H11  N1  C2  C3     66.48  30.0  3

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
 6XA  plan-1  C6   0.020
 6XA  plan-1  C7   0.020
 6XA  plan-1  N8   0.020
 6XA  plan-1  O10  0.020
 6XA  plan-1  O9   0.020
 6XA  plan-1  H14  0.020

