# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:01:37 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: [(pentyloxy)amino]acetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCONCC=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
 AOP  AOP  '[(pentyloxy)amino]acetaldehyde'  ligand  25  10  .  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_AOP
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
 AOP  O1   O  O     0  -0.374  -0.1495   0.4630  -5.0907
 AOP  C1   C  C1    0   0.168  -0.4956   0.1746  -3.9738
 AOP  C2   C  CH2   0  -0.389   0.4323   0.1046  -2.7917
 AOP  N3   N  NH1   0  -0.358  -0.0509  -0.8942  -1.8601
 AOP  O4   O  O2    0  -0.417   0.6523  -0.7728  -0.6510
 AOP  C5   C  CH2   0  -0.109  -0.2442  -0.4487   0.3955
 AOP  C6   C  CH2   0  -0.474   0.5535  -0.3006   1.6756
 AOP  C7   C  CH2   0  -0.418  -0.3477  -0.0046   2.8685
 AOP  C8   C  CH2   0  -0.417   0.4244   0.1338   4.1750
 AOP  C9   C  CH3   0  -0.662  -0.4803   0.4152   5.3661
 AOP  H1   H  H     0   0.196  -1.5533  -0.0306  -3.7314
 AOP  H21  H  HCH2  0   0.280   0.3629   1.0858  -2.3065
 AOP  H22  H  HCH2  0   0.249   1.4681  -0.0258  -3.1244
 AOP  HN3  H  HNH1  0   0.372   0.1904  -1.8173  -2.2048
 AOP  H51  H  HCH2  0   0.197  -0.9990  -1.2363   0.5100
 AOP  H52  H  HCH2  0   0.197  -0.7767   0.4844   0.1719
 AOP  H61  H  HCH2  0   0.224   1.2889   0.5020   1.5617
 AOP  H62  H  HCH2  0   0.223   1.1148  -1.2209   1.8644
 AOP  H71  H  HCH2  0   0.213  -1.0909  -0.8026   2.9732
 AOP  H72  H  HCH2  0   0.213  -0.9135   0.9147   2.6831
 AOP  H81  H  HCH2  0   0.213   1.1635   0.9344   4.0757
 AOP  H82  H  HCH2  0   0.212   0.9932  -0.7837   4.3548
 AOP  H91  H  HCH3  0   0.227   0.0901   0.5003   6.2917
 AOP  H92  H  HCH3  0   0.216  -1.0323   1.3472   5.2316
 AOP  H93  H  HCH3  0   0.216  -1.2129  -0.3831   5.5021

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
 AOP  O1  C1   double  1.204  0.020  1.204
 AOP  C1  C2   single  1.504  0.020  1.504
 AOP  C1  H1   single  0.930  0.020  1.080
 AOP  C2  N3   single  1.449  0.020  1.449
 AOP  C2  H21  single  0.970  0.020  1.090
 AOP  C2  H22  single  0.970  0.020  1.090
 AOP  N3  O4   single  1.404  0.020  1.404
 AOP  N3  HN3  single  0.890  0.020  1.040
 AOP  O4  C5   single  1.416  0.020  1.416
 AOP  C5  C6   single  1.516  0.020  1.516
 AOP  C5  H51  single  0.970  0.020  1.090
 AOP  C5  H52  single  0.970  0.020  1.090
 AOP  C6  C7   single  1.524  0.020  1.524
 AOP  C6  H61  single  0.970  0.020  1.090
 AOP  C6  H62  single  0.970  0.020  1.090
 AOP  C7  C8   single  1.524  0.020  1.524
 AOP  C7  H71  single  0.970  0.020  1.090
 AOP  C7  H72  single  0.970  0.020  1.090
 AOP  C8  C9   single  1.522  0.020  1.522
 AOP  C8  H81  single  0.970  0.020  1.090
 AOP  C8  H82  single  0.970  0.020  1.090
 AOP  C9  H91  single  0.970  0.020  1.090
 AOP  C9  H92  single  0.970  0.020  1.090
 AOP  C9  H93  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
 AOP  H1   C1  C2   114.18  3.000
 AOP  H1   C1  O1   121.55  3.000
 AOP  C2   C1  O1   124.24  3.000
 AOP  H22  C2  H21  107.49  3.000
 AOP  H22  C2  N3   115.37  3.000
 AOP  H21  C2  N3   108.13  3.000
 AOP  H22  C2  C1   110.49  3.000
 AOP  H21  C2  C1   105.48  3.000
 AOP  N3   C2  C1   109.37  3.000
 AOP  HN3  N3  O4   104.60  3.000
 AOP  HN3  N3  C2   109.24  3.000
 AOP  O4   N3  C2   109.10  3.000
 AOP  C5   O4  N3   109.83  3.000
 AOP  H52  C5  H51  107.33  3.000
 AOP  H52  C5  C6   110.15  3.000
 AOP  H51  C5  C6   110.14  3.000
 AOP  H52  C5  O4   110.57  3.000
 AOP  H51  C5  O4   110.40  3.000
 AOP  C6   C5  O4   108.27  3.000
 AOP  H62  C6  H61  106.85  3.000
 AOP  H62  C6  C7   109.37  3.000
 AOP  H61  C6  C7   109.66  3.000
 AOP  H62  C6  C5   109.48  3.000
 AOP  H61  C6  C5   109.72  3.000
 AOP  C7   C6  C5   111.64  3.000
 AOP  H72  C7  H71  106.09  3.000
 AOP  H72  C7  C8   109.30  3.000
 AOP  H71  C7  C8   109.14  3.000
 AOP  H72  C7  C6   109.63  3.000
 AOP  H71  C7  C6   109.54  3.000
 AOP  C8   C7  C6   112.90  3.000
 AOP  H82  C8  H81  106.10  3.000
 AOP  H82  C8  C9   109.59  3.000
 AOP  H81  C8  C9   109.71  3.000
 AOP  H82  C8  C7   109.15  3.000
 AOP  H81  C8  C7   109.32  3.000
 AOP  C9   C8  C7   112.74  3.000
 AOP  H93  C9  H92  107.47  3.000
 AOP  H93  C9  H91  107.59  3.000
 AOP  H92  C9  H91  107.60  3.000
 AOP  H93  C9  C8   111.17  3.000
 AOP  H92  C9  C8   111.22  3.000
 AOP  H91  C9  C8   111.58  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
 AOP  Var_01  N3   C2  C1  O1  -149.31  30.0  3
 AOP  Var_02  O4   N3  C2  C1  -168.34  30.0  3
 AOP  Var_03  C6   C5  O4  N3  -178.94  30.0  3
 AOP  Var_04  C7   C6  C5  O4  -177.73  30.0  3
 AOP  Var_05  C8   C7  C6  C5   179.33  30.0  3
 AOP  Var_06  C9   C8  C7  C6  -179.41  30.0  3
 AOP  Var_07  H91  C9  C8  C7   179.41  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
 AOP  plan-1  O1  0.020
 AOP  plan-1  C1  0.020
 AOP  plan-1  C2  0.020
 AOP  plan-1  H1  0.020

