# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:40:03 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  34  15  .  2021-08-07  2021-08-07  
;
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  -0.172   0.9659   1.5269   1.1009
 B0U  C5   C  CH2   0  -0.168  -0.2550   2.1484   0.4746
 B0U  C4   C  CH2   0  -0.169  -2.2167   1.6763  -0.7013
 B0U  C7   C  CH2   0  -0.118   2.9411   0.3704   0.6123
 B0U  C8   C  CH2   0  -0.619   3.6731  -0.2841  -0.5425
 B0U  C9   C  C     0   0.549   4.9898  -0.8767  -0.1303
 B0U  O10  O  OH1   0  -0.594   5.6140  -1.4490  -1.1536
 B0U  C3   C  CH2   0  -0.167  -3.0252   0.5673  -1.3237
 B0U  C2   C  CH2   0  -0.138  -4.4003  -1.2663  -0.8291
 B0U  C1   C  CH2   0  -0.322  -4.9912  -2.0473   0.3223
 B0U  OO5  O  O     0  -0.444   5.4435  -0.8477   0.9868
 B0U  O4   O  O2    0  -0.488   1.7450   0.9082   0.1081
 B0U  O3   O  O2    0  -0.485  -1.0761   1.1487  -0.0734
 B0U  O2   O  O2    0  -0.490  -3.5404  -0.2720  -0.3230
 B0U  N1   N  NH2   0  -0.799  -5.8263  -1.2019   1.1616
 B0U  H1   H  HCH2  0   0.208   1.5297   2.3232   1.6062
 B0U  H2   H  HCH2  0   0.207   0.6705   0.8052   1.8759
 B0U  H3   H  HCH2  0   0.208  -0.7857   2.7162   1.2518
 B0U  H4   H  HCH2  0   0.204   0.0476   2.8729  -0.2953
 B0U  H5   H  HCH2  0   0.207  -1.9380   2.3796  -1.4987
 B0U  H6   H  HCH2  0   0.204  -2.8383   2.2359   0.0129
 B0U  H7   H  HCH2  0   0.208   2.7375  -0.3672   1.3999
 B0U  H8   H  HCH2  0   0.208   3.5613   1.1570   1.0620
 B0U  H9   H  HCH2  0   0.286   3.0596  -1.0743  -0.9849
 B0U  H10  H  HCH2  0   0.286   3.8535   0.4434  -1.3394
 B0U  H11  H  HOH1  0   0.480   6.4601  -1.8187  -0.8601
 B0U  H12  H  HCH2  0   0.206  -3.8349   1.0281  -1.9069
 B0U  H13  H  HCH2  0   0.203  -2.4050   0.0018  -2.0344
 B0U  H14  H  HCH2  0   0.200  -3.8573  -1.9503  -1.4965
 B0U  H15  H  HCH2  0   0.194  -5.2088  -0.8115  -1.4194
 B0U  H16  H  HCH2  0   0.227  -5.6124  -2.8359  -0.1079
 B0U  H17  H  HCH2  0   0.200  -4.1802  -2.5534   0.8650
 B0U  H18  H  HNH2  0   0.348  -6.2615  -1.7675   1.8784
 B0U  H19  H  HNH2  0   0.340  -5.2427  -0.5382   1.6542

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   double  1.206  0.020  1.206
 B0U  C9   O10  single  1.328  0.020  1.328
 B0U  C9   C8   single  1.501  0.020  1.501
 B0U  C7   O4   single  1.405  0.020  1.405
 B0U  C7   C8   single  1.516  0.020  1.516
 B0U  O4   C6   single  1.405  0.020  1.405
 B0U  C6   C5   single  1.506  0.020  1.506
 B0U  C5   O3   single  1.405  0.020  1.405
 B0U  O3   C4   single  1.405  0.020  1.405
 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  1.409  0.020  1.409
 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  O10  H11  single  0.850  0.020  0.980
 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   106.83  3.000
 B0U  H2   C6   O4   110.98  3.000
 B0U  H1   C6   O4   111.06  3.000
 B0U  H2   C6   C5   110.25  3.000
 B0U  H1   C6   C5   107.94  3.000
 B0U  O4   C6   C5   109.71  3.000
 B0U  H4   C5   H3   106.71  3.000
 B0U  H4   C5   O3   110.89  3.000
 B0U  H3   C5   O3   111.18  3.000
 B0U  H4   C5   C6   109.87  3.000
 B0U  H3   C5   C6   108.09  3.000
 B0U  O3   C5   C6   110.01  3.000
 B0U  H6   C4   H5   106.79  3.000
 B0U  H6   C4   O3   111.09  3.000
 B0U  H5   C4   O3   111.02  3.000
 B0U  H6   C4   C3   109.84  3.000
 B0U  H5   C4   C3   107.90  3.000
 B0U  O3   C4   C3   110.11  3.000
 B0U  H8   C7   H7   106.99  3.000
 B0U  H8   C7   O4   110.70  3.000
 B0U  H7   C7   O4   110.90  3.000
 B0U  H8   C7   C8   110.40  3.000
 B0U  H7   C7   C8   110.24  3.000
 B0U  O4   C7   C8   107.64  3.000
 B0U  H10  C8   H9   106.15  3.000
 B0U  H10  C8   C9   108.53  3.000
 B0U  H9   C8   C9   108.52  3.000
 B0U  H10  C8   C7   110.33  3.000
 B0U  H9   C8   C7   110.44  3.000
 B0U  C9   C8   C7   112.63  3.000
 B0U  OO5  C9   O10  123.17  3.000
 B0U  O10  C9   C8   111.76  3.000
 B0U  OO5  C9   C8   125.07  3.000
 B0U  H11  O10  C9   109.97  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   110.05  3.000
 B0U  H12  C3   C4   107.81  3.000
 B0U  O2   C3   C4   110.02  3.000
 B0U  H15  C2   H14  107.14  3.000
 B0U  H15  C2   O2   110.47  3.000
 B0U  H14  C2   O2   110.85  3.000
 B0U  H15  C2   C1   109.58  3.000
 B0U  H14  C2   C1   109.52  3.000
 B0U  O2   C2   C1   109.25  3.000
 B0U  H17  C1   H16  106.36  3.000
 B0U  H17  C1   N1   113.97  3.000
 B0U  H16  C1   N1   108.68  3.000
 B0U  H17  C1   C2   109.00  3.000
 B0U  H16  C1   C2   107.18  3.000
 B0U  N1   C1   C2   111.32  3.000
 B0U  C7   O4   C6   112.76  3.000
 B0U  C4   O3   C5   112.43  3.000
 B0U  C2   O2   C3   112.95  3.000
 B0U  H19  N1   H18  105.66  3.000
 B0U  H19  N1   C1   109.32  3.000
 B0U  H18  N1   C1   109.32  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  CONST_01  H11  O10  C9  C8   180.00   0.0  0
 B0U  Var_01    C8   C7   O4  C6   179.03  30.0  1
 B0U  Var_02    C3   C4   O3  C5   177.41  30.0  3
 B0U  Var_03    OO5  C9   C8  C7    -0.21  30.0  2
 B0U  Var_04    O4   C7   C8  C9   178.89  30.0  1
 B0U  Var_05    C1   C2   O2  C3  -175.49  30.0  1
 B0U  Var_06    O3   C5   C6  O4    64.55  30.0  3
 B0U  Var_07    O2   C3   C4  O3    65.72  30.0  3
 B0U  Var_08    N1   C1   C2  O2    63.90  30.0  1
 B0U  Var_09    H1   C6   O4  C7    57.41  30.0  3
 B0U  Var_10    H18  N1   C1  C2   175.70  30.0  3
 B0U  Var_11    H12  C3   O2  C2    55.72  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
 B0U  plan-1  H11  0.020

