# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:02:27 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 11-[2-(2-ethoxyethoxy)ethoxy]undecanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCCCCCCCCCC=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
 Y69  Y69  11-[2-(2-ethoxyethoxy)ethoxy]undecanal  ligand  55  21  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y69
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
 Y69  OAB  O  O     0  -0.384  11.4605  -1.2916   0.2308
 Y69  CAC  C  C1    0   0.189  10.6140  -0.4315   0.2481
 Y69  CAE  C  CH2   0  -0.546   9.3701  -0.4198  -0.5812
 Y69  CAF  C  CH2   0  -0.436   8.1234  -0.2335   0.2853
 Y69  CAG  C  CH2   0  -0.411   6.8507  -0.1091  -0.5426
 Y69  CAH  C  CH2   0  -0.413   5.6088   0.0841   0.3172
 Y69  CAI  C  CH2   0  -0.413   4.3254   0.2205  -0.4928
 Y69  CAJ  C  CH2   0  -0.412   3.0987   0.4523   0.3794
 Y69  CAK  C  CH2   0  -0.412   1.8030   0.5958  -0.4092
 Y69  CAL  C  CH2   0  -0.424   0.6084   0.9118   0.4816
 Y69  CAM  C  CH2   0  -0.463  -0.7044   1.0413  -0.2819
 Y69  CAN  C  CH2   0  -0.119  -1.8344   1.4664   0.6349
 Y69  OAT  O  O2    0  -0.490  -3.0420   1.5252  -0.0856
 Y69  CAP  C  CH2   0  -0.169  -4.1086   2.0221   0.6816
 Y69  CAR  C  CH2   0  -0.169  -5.3849   1.9652  -0.1176
 Y69  OAU  O  O2    0  -0.486  -5.7582   0.6254  -0.3154
 Y69  CAQ  C  CH2   0  -0.168  -6.9323   0.4898  -1.0746
 Y69  CAO  C  CH2   0  -0.169  -7.3239  -0.9633  -1.1521
 Y69  OAS  O  O2    0  -0.487  -7.6957  -1.4230   0.1217
 Y69  CAD  C  CH2   0  -0.141  -8.1000  -2.7730   0.1187
 Y69  CAA  C  CH3   0  -0.690  -8.4935  -3.1795   1.5208
 Y69  H1   H  H     0   0.180  10.7184   0.4440   0.9167
 Y69  H2   H  HCH2  0   0.261   9.4537   0.4304  -1.2693
 Y69  H3   H  HCH2  0   0.249   9.3082  -1.3295  -1.1815
 Y69  H4   H  HCH2  0   0.232   8.0284  -1.0765   0.9760
 Y69  H5   H  HCH2  0   0.226   8.2409   0.6606   0.9062
 Y69  H6   H  HCH2  0   0.215   6.9520   0.7333  -1.2354
 Y69  H7   H  HCH2  0   0.215   6.7315  -1.0022  -1.1651
 Y69  H8   H  HCH2  0   0.210   5.5111  -0.7579   1.0115
 Y69  H9   H  HCH2  0   0.209   5.7379   0.9755   0.9415
 Y69  H10  H  HCH2  0   0.208   4.4301   1.0501  -1.2010
 Y69  H11  H  HCH2  0   0.208   4.1802  -0.6793  -1.1008
 Y69  H12  H  HCH2  0   0.209   2.9974  -0.3726   1.0935
 Y69  H13  H  HCH2  0   0.206   3.2536   1.3536   0.9834
 Y69  H14  H  HCH2  0   0.209   1.9172   1.3884  -1.1567
 Y69  H15  H  HCH2  0   0.209   1.6118  -0.3255  -0.9699
 Y69  H16  H  HCH2  0   0.214   0.5081   0.1342   1.2465
 Y69  H17  H  HCH2  0   0.211   0.8073   1.8434   1.0227
 Y69  H18  H  HCH2  0   0.220  -0.5935   1.7758  -1.0855
 Y69  H19  H  HCH2  0   0.221  -0.9532   0.0862  -0.7546
 Y69  H20  H  HCH2  0   0.192  -1.9229   0.7601   1.4741
 Y69  H21  H  HCH2  0   0.190  -1.5987   2.4470   1.0744
 Y69  H22  H  HCH2  0   0.202  -4.2293   1.4479   1.6121
 Y69  H23  H  HCH2  0   0.206  -3.9303   3.0663   0.9748
 Y69  H24  H  HCH2  0   0.207  -6.1610   2.5131   0.4345
 Y69  H25  H  HCH2  0   0.203  -5.2510   2.4861  -1.0771
 Y69  H26  H  HCH2  0   0.203  -7.7563   1.0726  -0.6373
 Y69  H27  H  HCH2  0   0.207  -6.7871   0.8638  -2.0979
 Y69  H28  H  HCH2  0   0.205  -8.1567  -1.0549  -1.8633
 Y69  H29  H  HCH2  0   0.203  -6.4926  -1.5573  -1.5595
 Y69  H30  H  HCH2  0   0.196  -8.9462  -2.9177  -0.5678
 Y69  H31  H  HCH2  0   0.197  -7.2873  -3.4159  -0.2475
 Y69  H32  H  HCH3  0   0.229  -7.6588  -3.0730   2.2143
 Y69  H33  H  HCH3  0   0.228  -9.3262  -2.5799   1.8899
 Y69  H34  H  HCH3  0   0.231  -8.8043  -4.2240   1.5291

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
 Y69  CAA  CAD  single  1.512  0.020  1.512
 Y69  CAD  OAS  single  1.409  0.020  1.409
 Y69  OAS  CAO  single  1.404  0.020  1.404
 Y69  CAO  CAQ  single  1.507  0.020  1.507
 Y69  CAQ  OAU  single  1.405  0.020  1.405
 Y69  OAU  CAR  single  1.405  0.020  1.405
 Y69  CAR  CAP  single  1.507  0.020  1.507
 Y69  OAB  CAC  double  1.207  0.020  1.207
 Y69  CAP  OAT  single  1.405  0.020  1.405
 Y69  CAE  CAC  single  1.495  0.020  1.495
 Y69  CAE  CAF  single  1.530  0.020  1.530
 Y69  OAT  CAN  single  1.407  0.020  1.407
 Y69  CAG  CAF  single  1.523  0.020  1.523
 Y69  CAG  CAH  single  1.523  0.020  1.523
 Y69  CAI  CAH  single  1.524  0.020  1.524
 Y69  CAI  CAJ  single  1.523  0.020  1.523
 Y69  CAN  CAM  single  1.516  0.020  1.516
 Y69  CAK  CAJ  single  1.524  0.020  1.524
 Y69  CAK  CAL  single  1.523  0.020  1.523
 Y69  CAM  CAL  single  1.524  0.020  1.524
 Y69  CAC  H1   single  0.930  0.020  1.080
 Y69  CAE  H2   single  0.970  0.020  1.090
 Y69  CAE  H3   single  0.970  0.020  1.090
 Y69  CAF  H4   single  0.970  0.020  1.090
 Y69  CAF  H5   single  0.970  0.020  1.090
 Y69  CAG  H6   single  0.970  0.020  1.090
 Y69  CAG  H7   single  0.970  0.020  1.090
 Y69  CAH  H8   single  0.970  0.020  1.090
 Y69  CAH  H9   single  0.970  0.020  1.090
 Y69  CAI  H10  single  0.970  0.020  1.090
 Y69  CAI  H11  single  0.970  0.020  1.090
 Y69  CAJ  H12  single  0.970  0.020  1.090
 Y69  CAJ  H13  single  0.970  0.020  1.090
 Y69  CAK  H14  single  0.970  0.020  1.090
 Y69  CAK  H15  single  0.970  0.020  1.090
 Y69  CAL  H16  single  0.970  0.020  1.090
 Y69  CAL  H17  single  0.970  0.020  1.090
 Y69  CAM  H18  single  0.970  0.020  1.090
 Y69  CAM  H19  single  0.970  0.020  1.090
 Y69  CAN  H20  single  0.970  0.020  1.090
 Y69  CAN  H21  single  0.970  0.020  1.090
 Y69  CAP  H22  single  0.970  0.020  1.090
 Y69  CAP  H23  single  0.970  0.020  1.090
 Y69  CAR  H24  single  0.970  0.020  1.090
 Y69  CAR  H25  single  0.970  0.020  1.090
 Y69  CAQ  H26  single  0.970  0.020  1.090
 Y69  CAQ  H27  single  0.970  0.020  1.090
 Y69  CAO  H28  single  0.970  0.020  1.090
 Y69  CAO  H29  single  0.970  0.020  1.090
 Y69  CAD  H30  single  0.970  0.020  1.090
 Y69  CAD  H31  single  0.970  0.020  1.090
 Y69  CAA  H32  single  0.970  0.020  1.090
 Y69  CAA  H33  single  0.970  0.020  1.090
 Y69  CAA  H34  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
 Y69  H1   CAC  CAE  114.05  3.000
 Y69  H1   CAC  OAB  120.42  3.000
 Y69  CAE  CAC  OAB  125.53  3.000
 Y69  H3   CAE  H2   107.78  3.000
 Y69  H3   CAE  CAF  111.51  3.000
 Y69  H2   CAE  CAF  108.85  3.000
 Y69  H3   CAE  CAC  110.22  3.000
 Y69  H2   CAE  CAC  106.90  3.000
 Y69  CAF  CAE  CAC  111.40  3.000
 Y69  H5   CAF  H4   106.29  3.000
 Y69  H5   CAF  CAG  109.34  3.000
 Y69  H4   CAF  CAG  109.48  3.000
 Y69  H5   CAF  CAE  109.47  3.000
 Y69  H4   CAF  CAE  109.55  3.000
 Y69  CAG  CAF  CAE  112.52  3.000
 Y69  H7   CAG  H6   106.12  3.000
 Y69  H7   CAG  CAH  109.61  3.000
 Y69  H6   CAG  CAH  109.57  3.000
 Y69  H7   CAG  CAF  109.47  3.000
 Y69  H6   CAG  CAF  109.23  3.000
 Y69  CAH  CAG  CAF  112.63  3.000
 Y69  H9   CAH  H8   105.94  3.000
 Y69  H9   CAH  CAI  109.22  3.000
 Y69  H8   CAH  CAI  109.30  3.000
 Y69  H9   CAH  CAG  109.19  3.000
 Y69  H8   CAH  CAG  109.45  3.000
 Y69  CAI  CAH  CAG  113.46  3.000
 Y69  H11  CAI  H10  106.01  3.000
 Y69  H11  CAI  CAJ  109.64  3.000
 Y69  H10  CAI  CAJ  109.38  3.000
 Y69  H11  CAI  CAH  109.46  3.000
 Y69  H10  CAI  CAH  109.33  3.000
 Y69  CAJ  CAI  CAH  112.80  3.000
 Y69  H13  CAJ  H12  105.85  3.000
 Y69  H13  CAJ  CAK  109.15  3.000
 Y69  H12  CAJ  CAK  109.24  3.000
 Y69  H13  CAJ  CAI  109.08  3.000
 Y69  H12  CAJ  CAI  109.46  3.000
 Y69  CAK  CAJ  CAI  113.76  3.000
 Y69  H15  CAK  H14  106.11  3.000
 Y69  H15  CAK  CAL  109.69  3.000
 Y69  H14  CAK  CAL  109.31  3.000
 Y69  H15  CAK  CAJ  109.52  3.000
 Y69  H14  CAK  CAJ  109.43  3.000
 Y69  CAL  CAK  CAJ  112.57  3.000
 Y69  H17  CAL  H16  105.98  3.000
 Y69  H17  CAL  CAM  109.36  3.000
 Y69  H16  CAL  CAM  109.35  3.000
 Y69  H17  CAL  CAK  108.83  3.000
 Y69  H16  CAL  CAK  109.44  3.000
 Y69  CAM  CAL  CAK  113.59  3.000
 Y69  H19  CAM  H18  106.96  3.000
 Y69  H19  CAM  CAN  109.67  3.000
 Y69  H18  CAM  CAN  109.35  3.000
 Y69  H19  CAM  CAL  109.75  3.000
 Y69  H18  CAM  CAL  109.73  3.000
 Y69  CAN  CAM  CAL  111.28  3.000
 Y69  H21  CAN  H20  106.54  3.000
 Y69  H21  CAN  OAT  110.55  3.000
 Y69  H20  CAN  OAT  110.38  3.000
 Y69  H21  CAN  CAM  109.38  3.000
 Y69  H20  CAN  CAM  109.95  3.000
 Y69  OAT  CAN  CAM  109.98  3.000
 Y69  CAP  OAT  CAN  112.75  3.000
 Y69  H23  CAP  H22  106.74  3.000
 Y69  H23  CAP  CAR  108.35  3.000
 Y69  H22  CAP  CAR  109.63  3.000
 Y69  H23  CAP  OAT  111.01  3.000
 Y69  H22  CAP  OAT  111.14  3.000
 Y69  CAR  CAP  OAT  109.88  3.000
 Y69  H25  CAR  H24  106.75  3.000
 Y69  H25  CAR  OAU  111.18  3.000
 Y69  H24  CAR  OAU  111.02  3.000
 Y69  H25  CAR  CAP  109.98  3.000
 Y69  H24  CAR  CAP  108.23  3.000
 Y69  OAU  CAR  CAP  109.62  3.000
 Y69  CAQ  OAU  CAR  112.97  3.000
 Y69  H27  CAQ  H26  106.79  3.000
 Y69  H27  CAQ  CAO  108.34  3.000
 Y69  H26  CAQ  CAO  109.67  3.000
 Y69  H27  CAQ  OAU  111.09  3.000
 Y69  H26  CAQ  OAU  111.11  3.000
 Y69  CAO  CAQ  OAU  109.76  3.000
 Y69  H29  CAO  H28  106.74  3.000
 Y69  H29  CAO  OAS  111.05  3.000
 Y69  H28  CAO  OAS  111.05  3.000
 Y69  H29  CAO  CAQ  110.08  3.000
 Y69  H28  CAO  CAQ  108.09  3.000
 Y69  OAS  CAO  CAQ  109.74  3.000
 Y69  CAD  OAS  CAO  112.80  3.000
 Y69  H31  CAD  H30  106.51  3.000
 Y69  H31  CAD  CAA  110.13  3.000
 Y69  H30  CAD  CAA  110.09  3.000
 Y69  H31  CAD  OAS  110.42  3.000
 Y69  H30  CAD  OAS  110.38  3.000
 Y69  CAA  CAD  OAS  109.28  3.000
 Y69  H34  CAA  H33  107.86  3.000
 Y69  H34  CAA  H32  107.89  3.000
 Y69  H33  CAA  H32  108.40  3.000
 Y69  H34  CAA  CAD  109.81  3.000
 Y69  H33  CAA  CAD  111.39  3.000
 Y69  H32  CAA  CAD  111.36  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
 Y69  Var_01  CAF  CAE  CAC  OAB   126.86  30.0  2
 Y69  Var_02  CAG  CAF  CAE  CAC   175.54  30.0  3
 Y69  Var_03  CAH  CAG  CAF  CAE  -179.69  30.0  1
 Y69  Var_04  CAI  CAH  CAG  CAF   179.60  30.0  3
 Y69  Var_05  CAJ  CAI  CAH  CAG  -178.38  30.0  1
 Y69  Var_06  CAK  CAJ  CAI  CAH   179.84  30.0  3
 Y69  Var_07  CAL  CAK  CAJ  CAI  -176.46  30.0  1
 Y69  Var_08  CAM  CAL  CAK  CAJ  -179.21  30.0  3
 Y69  Var_09  CAN  CAM  CAL  CAK  -175.36  30.0  1
 Y69  Var_10  OAT  CAN  CAM  CAL  -177.64  30.0  1
 Y69  Var_11  CAR  CAP  OAT  CAN  -175.97  30.0  1
 Y69  Var_12  OAU  CAR  CAP  OAT    68.36  30.0  2
 Y69  Var_13  CAO  CAQ  OAU  CAR  -175.65  30.0  1
 Y69  Var_14  OAS  CAO  CAQ  OAU    66.62  30.0  2
 Y69  Var_15  CAA  CAD  OAS  CAO  -179.47  30.0  2
 Y69  Var_16  H32  CAA  CAD  OAS   -60.35  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
 Y69  plan-1  OAB  0.020
 Y69  plan-1  CAC  0.020
 Y69  plan-1  CAE  0.020
 Y69  plan-1  H1   0.020

