# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 03:36:11 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCOCCOCCOCCC(O)=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
 B0U  B0U  '3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid'  ligand  33  15  .  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_B0U
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
 B0U  C6   C  CH2    0  -0.166   0.9581   1.5565   1.0712
 B0U  C5   C  CH2    0  -0.168  -0.2855   2.1601   0.4710
 B0U  C4   C  CH2    0  -0.168  -2.2537   1.6608  -0.6835
 B0U  C7   C  CH2    0  -0.117   2.9435   0.4227   0.5504
 B0U  C8   C  CH2    0  -0.627   3.6838  -0.2331  -0.5946
 B0U  C9   C  C      0   0.412   5.0479  -0.8338  -0.2115
 B0U  O10  O  OC    -1  -0.628   5.6763  -1.3917  -1.1337
 B0U  C3   C  CH2    0  -0.167  -3.0559   0.5399  -1.2928
 B0U  C2   C  CH2    0  -0.139  -4.4104  -1.3032  -0.7740
 B0U  C1   C  CH2    0  -0.321  -4.9931  -2.0713   0.3904
 B0U  OO5  O  O      0  -0.609   5.4160  -0.7201   0.9745
 B0U  O4   O  O2     0  -0.493   1.7241   0.9478   0.0671
 B0U  O3   O  O2     0  -0.486  -1.1031   1.1488  -0.0621
 B0U  O2   O  O2     0  -0.489  -3.5566  -0.2966  -0.2826
 B0U  N1   N  NH2    0  -0.800  -5.8354  -1.2196   1.2161
 B0U  H1   H  HCH2   0   0.201   1.5179   2.3634   1.5657
 B0U  H2   H  HCH2   0   0.200   0.6877   0.8348   1.8564
 B0U  H3   H  HCH2   0   0.205  -0.8104   2.7201   1.2577
 B0U  H4   H  HCH2   0   0.202  -0.0098   2.8888  -0.3053
 B0U  H5   H  HCH2   0   0.206  -1.9883   2.3623  -1.4871
 B0U  H6   H  HCH2   0   0.203  -2.8759   2.2185   0.0318
 B0U  H7   H  HCH2   0   0.188   2.7549  -0.3063   1.3499
 B0U  H8   H  HCH2   0   0.188   3.5519   1.2230   0.9927
 B0U  H9   H  HCH2   0   0.228   3.0649  -1.0261  -1.0280
 B0U  H10  H  HCH2   0   0.229   3.8371   0.4948  -1.3984
 B0U  H12  H  HCH2   0   0.205  -3.8735   0.9883  -1.8745
 B0U  H13  H  HCH2   0   0.203  -2.4345  -0.0249  -2.0030
 B0U  H14  H  HCH2   0   0.200  -3.8645  -1.9927  -1.4332
 B0U  H15  H  HCH2   0   0.193  -5.2236  -0.8620  -1.3683
 B0U  H16  H  HCH2   0   0.226  -5.6066  -2.8737  -0.0252
 B0U  H17  H  HCH2   0   0.200  -4.1763  -2.5598   0.9404
 B0U  H18  H  HNH2   0   0.348  -6.2515  -1.7737   1.9531
 B0U  H19  H  HNH2   0   0.340  -5.2584  -0.5326   1.6840

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
 B0U  OO5  C9   deloc   1.247  0.020  1.247
 B0U  C9   O10  deloc   1.248  0.020  1.248
 B0U  C9   C8   single  1.539  0.020  1.539
 B0U  C7   O4   single  1.413  0.020  1.413
 B0U  C7   C8   single  1.513  0.020  1.513
 B0U  O4   C6   single  1.402  0.020  1.402
 B0U  C6   C5   single  1.507  0.020  1.507
 B0U  C5   O3   single  1.405  0.020  1.405
 B0U  O3   C4   single  1.404  0.020  1.404
 B0U  C1   N1   single  1.455  0.020  1.455
 B0U  C1   C2   single  1.512  0.020  1.512
 B0U  C4   C3   single  1.507  0.020  1.507
 B0U  C3   O2   single  1.404  0.020  1.404
 B0U  C2   O2   single  1.408  0.020  1.408
 B0U  C6   H1   single  0.970  0.020  1.090
 B0U  C6   H2   single  0.970  0.020  1.090
 B0U  C5   H3   single  0.970  0.020  1.090
 B0U  C5   H4   single  0.970  0.020  1.090
 B0U  C4   H5   single  0.970  0.020  1.090
 B0U  C4   H6   single  0.970  0.020  1.090
 B0U  C7   H7   single  0.970  0.020  1.090
 B0U  C7   H8   single  0.970  0.020  1.090
 B0U  C8   H9   single  0.970  0.020  1.090
 B0U  C8   H10  single  0.970  0.020  1.090
 B0U  C3   H12  single  0.970  0.020  1.090
 B0U  C3   H13  single  0.970  0.020  1.090
 B0U  C2   H14  single  0.970  0.020  1.090
 B0U  C2   H15  single  0.970  0.020  1.090
 B0U  C1   H16  single  0.970  0.020  1.090
 B0U  C1   H17  single  0.970  0.020  1.090
 B0U  N1   H18  single  0.890  0.020  1.040
 B0U  N1   H19  single  0.890  0.020  1.040

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
 B0U  H2   C6  H1   106.59  3.000
 B0U  H2   C6  O4   111.14  3.000
 B0U  H1   C6  O4   111.25  3.000
 B0U  H2   C6  C5   110.14  3.000
 B0U  H1   C6  C5   107.78  3.000
 B0U  O4   C6  C5   109.85  3.000
 B0U  H4   C5  H3   106.70  3.000
 B0U  H4   C5  O3   110.78  3.000
 B0U  H3   C5  O3   111.12  3.000
 B0U  H4   C5  C6   109.86  3.000
 B0U  H3   C5  C6   108.24  3.000
 B0U  O3   C5  C6   110.05  3.000
 B0U  H6   C4  H5   106.76  3.000
 B0U  H6   C4  O3   111.13  3.000
 B0U  H5   C4  O3   110.99  3.000
 B0U  H6   C4  C3   109.82  3.000
 B0U  H5   C4  C3   107.92  3.000
 B0U  O3   C4  C3   110.11  3.000
 B0U  H8   C7  H7   106.59  3.000
 B0U  H8   C7  O4   110.19  3.000
 B0U  H7   C7  O4   110.33  3.000
 B0U  H8   C7  C8   110.46  3.000
 B0U  H7   C7  C8   110.32  3.000
 B0U  O4   C7  C8   108.94  3.000
 B0U  H10  C8  H9   105.66  3.000
 B0U  H10  C8  C9   108.55  3.000
 B0U  H9   C8  C9   108.47  3.000
 B0U  H10  C8  C7   109.62  3.000
 B0U  H9   C8  C7   109.68  3.000
 B0U  C9   C8  C7   114.49  3.000
 B0U  OO5  C9  O10  126.52  3.000
 B0U  O10  C9  C8   115.91  3.000
 B0U  OO5  C9  C8   117.57  3.000
 B0U  H13  C3  H12  106.74  3.000
 B0U  H13  C3  O2   111.11  3.000
 B0U  H12  C3  O2   111.01  3.000
 B0U  H13  C3  C4   110.02  3.000
 B0U  H12  C3  C4   107.85  3.000
 B0U  O2   C3  C4   110.01  3.000
 B0U  H15  C2  H14  107.15  3.000
 B0U  H15  C2  O2   110.50  3.000
 B0U  H14  C2  O2   110.88  3.000
 B0U  H15  C2  C1   109.58  3.000
 B0U  H14  C2  C1   109.55  3.000
 B0U  O2   C2  C1   109.16  3.000
 B0U  H17  C1  H16  106.34  3.000
 B0U  H17  C1  N1   113.97  3.000
 B0U  H16  C1  N1   108.71  3.000
 B0U  H17  C1  C2   108.95  3.000
 B0U  H16  C1  C2   107.26  3.000
 B0U  N1   C1  C2   111.28  3.000
 B0U  C7   O4  C6   112.83  3.000
 B0U  C4   O3  C5   112.47  3.000
 B0U  C2   O2  C3   113.02  3.000
 B0U  H19  N1  H18  105.64  3.000
 B0U  H19  N1  C1   109.26  3.000
 B0U  H18  N1  C1   109.33  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
 B0U  Var_01  C8   C7  O4  C6   178.94  30.0  1
 B0U  Var_02  C3   C4  O3  C5   177.27  30.0  3
 B0U  Var_03  OO5  C9  C8  C7    -0.54  30.0  2
 B0U  Var_04  O4   C7  C8  C9   179.16  30.0  1
 B0U  Var_05  C1   C2  O2  C3  -175.02  30.0  1
 B0U  Var_06  O3   C5  C6  O4    64.34  30.0  3
 B0U  Var_07  O2   C3  C4  O3    65.85  30.0  3
 B0U  Var_08  N1   C1  C2  O2    64.10  30.0  1
 B0U  Var_09  H1   C6  O4  C7    57.53  30.0  3
 B0U  Var_10  H18  N1  C1  C2   176.76  30.0  3
 B0U  Var_11  H12  C3  O2  C2    55.69  30.0  1

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
 B0U  plan-1  C8   0.020
 B0U  plan-1  C9   0.020
 B0U  plan-1  O10  0.020
 B0U  plan-1  OO5  0.020

