# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 05:51:38 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3,6,9,12,15-pentaoxaheptadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOCCOCC
#
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
 6JZ  6JZ  3,6,9,12,15-pentaoxaheptadecane  ligand  43  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6JZ
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
 6JZ  C1    C  CH3   0  -0.690  -6.7805  -1.5434  -0.3963
 6JZ  C2    C  CH2   0  -0.141  -5.8855  -0.7375  -1.3109
 6JZ  O1    O  O2    0  -0.486  -5.0472   0.0872  -0.5343
 6JZ  C3    C  CH2   0  -0.168  -4.1649   0.8518  -1.3136
 6JZ  C4    C  CH2   0  -0.170  -3.3172   1.7250  -0.4244
 6JZ  O2    O  O2    0  -0.485  -2.4935   0.9257   0.3860
 6JZ  C5    C  CH2   0  -0.170  -1.6267   1.6843   1.1893
 6JZ  C6    C  CH2   0  -0.170  -0.8085   0.7712   2.0658
 6JZ  O3    O  O2    0  -0.485   0.0179  -0.0407   1.2713
 6JZ  C7    C  CH2   0  -0.170   0.8550  -0.8700   2.0360
 6JZ  C8    C  CH2   0  -0.169   1.6693  -1.7552   1.1279
 6JZ  O4    O  O2    0  -0.485   2.5242  -0.9707   0.3364
 6JZ  C9    C  CH2   0  -0.170   3.3530  -1.7433  -0.4941
 6JZ  C10   C  CH2   0  -0.168   4.1868  -0.8414  -1.3678
 6JZ  O5    O  O2    0  -0.486   5.0578  -0.0775  -0.5748
 6JZ  C11   C  CH2   0  -0.141   5.8937   0.7627  -1.3371
 6JZ  C12   C  CH3   0  -0.690   6.7736   1.5684  -0.4076
 6JZ  H1    H  HCH3  0   0.229  -7.4098  -0.8967   0.2158
 6JZ  H1A   H  HCH3  0   0.231  -7.4351  -2.1815  -0.9895
 6JZ  H1B   H  HCH3  0   0.229  -6.1989  -2.1855   0.2660
 6JZ  H2    H  HCH2  0   0.197  -5.2855  -1.4107  -1.9389
 6JZ  H2A   H  HCH2  0   0.196  -6.4948  -0.1300  -1.9946
 6JZ  H3    H  HCH2  0   0.203  -3.5202   0.2065  -1.9278
 6JZ  H3A   H  HCH2  0   0.204  -4.7118   1.5056  -2.0078
 6JZ  H4    H  HCH2  0   0.206  -2.7187   2.3840  -1.0687
 6JZ  H4A   H  HCH2  0   0.204  -3.9592   2.3757   0.1870
 6JZ  H5    H  HCH2  0   0.205  -0.9624   2.3069   0.5725
 6JZ  H5A   H  HCH2  0   0.207  -2.1863   2.3680   1.8430
 6JZ  H6    H  HCH2  0   0.207  -0.2141   1.3986   2.7445
 6JZ  H6A   H  HCH2  0   0.205  -1.4714   0.1606   2.6958
 6JZ  H7    H  HCH2  0   0.205   1.5212  -0.2735   2.6759
 6JZ  H7A   H  HCH2  0   0.207   0.2700  -1.5181   2.7035
 6JZ  H8    H  HCH2  0   0.206   2.2387  -2.4526   1.7582
 6JZ  H8A   H  HCH2  0   0.205   1.0030  -2.3651   0.5009
 6JZ  H9    H  HCH2  0   0.204   4.0049  -2.3993   0.1008
 6JZ  H9A   H  HCH2  0   0.206   2.7594  -2.3955  -1.1499
 6JZ  H10   H  HCH2  0   0.204   4.7430  -1.4743  -2.0740
 6JZ  H10A  H  HCH2  0   0.203   3.5321  -0.1947  -1.9699
 6JZ  H11   H  HCH2  0   0.196   6.5144   0.1677  -2.0216
 6JZ  H11A  H  HCH2  0   0.197   5.2923   1.4361  -1.9633
 6JZ  H12   H  HCH3  0   0.229   7.4016   0.9216   0.2056
 6JZ  H12A  H  HCH3  0   0.231   7.4295   2.2158  -0.9893
 6JZ  H12B  H  HCH3  0   0.228   6.1804   2.2007   0.2538

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
 6JZ  C1   C2    single  1.512  0.020  1.512
 6JZ  C2   O1    single  1.409  0.020  1.409
 6JZ  O1   C3    single  1.404  0.020  1.404
 6JZ  C3   C4    single  1.507  0.020  1.507
 6JZ  C4   O2    single  1.405  0.020  1.405
 6JZ  O2   C5    single  1.404  0.020  1.404
 6JZ  C5   C6    single  1.507  0.020  1.507
 6JZ  C6   O3    single  1.405  0.020  1.405
 6JZ  O3   C7    single  1.405  0.020  1.405
 6JZ  C7   C8    single  1.507  0.020  1.507
 6JZ  C8   O4    single  1.405  0.020  1.405
 6JZ  O4   C9    single  1.405  0.020  1.405
 6JZ  C9   C10   single  1.507  0.020  1.507
 6JZ  C10  O5    single  1.404  0.020  1.404
 6JZ  O5   C11   single  1.409  0.020  1.409
 6JZ  C11  C12   single  1.512  0.020  1.512
 6JZ  C1   H1    single  0.970  0.020  1.090
 6JZ  C1   H1A   single  0.970  0.020  1.090
 6JZ  C1   H1B   single  0.970  0.020  1.090
 6JZ  C2   H2    single  0.970  0.020  1.090
 6JZ  C2   H2A   single  0.970  0.020  1.090
 6JZ  C3   H3    single  0.970  0.020  1.090
 6JZ  C3   H3A   single  0.970  0.020  1.090
 6JZ  C4   H4    single  0.970  0.020  1.090
 6JZ  C4   H4A   single  0.970  0.020  1.090
 6JZ  C5   H5    single  0.970  0.020  1.090
 6JZ  C5   H5A   single  0.970  0.020  1.090
 6JZ  C6   H6    single  0.970  0.020  1.090
 6JZ  C6   H6A   single  0.970  0.020  1.090
 6JZ  C7   H7    single  0.970  0.020  1.090
 6JZ  C7   H7A   single  0.970  0.020  1.090
 6JZ  C8   H8    single  0.970  0.020  1.090
 6JZ  C8   H8A   single  0.970  0.020  1.090
 6JZ  C9   H9    single  0.970  0.020  1.090
 6JZ  C9   H9A   single  0.970  0.020  1.090
 6JZ  C10  H10   single  0.970  0.020  1.090
 6JZ  C10  H10A  single  0.970  0.020  1.090
 6JZ  C11  H11   single  0.970  0.020  1.090
 6JZ  C11  H11A  single  0.970  0.020  1.090
 6JZ  C12  H12   single  0.970  0.020  1.090
 6JZ  C12  H12A  single  0.970  0.020  1.090
 6JZ  C12  H12B  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
 6JZ  H1B   C1   H1A   107.83  3.000
 6JZ  H1B   C1   H1    108.43  3.000
 6JZ  H1A   C1   H1    107.83  3.000
 6JZ  H1B   C1   C2    111.43  3.000
 6JZ  H1A   C1   C2    109.78  3.000
 6JZ  H1    C1   C2    111.41  3.000
 6JZ  H2A   C2   H2    106.61  3.000
 6JZ  H2A   C2   O1    110.43  3.000
 6JZ  H2    C2   O1    110.41  3.000
 6JZ  H2A   C2   C1    110.04  3.000
 6JZ  H2    C2   C1    110.02  3.000
 6JZ  O1    C2   C1    109.31  3.000
 6JZ  C3    O1   C2    112.75  3.000
 6JZ  H3A   C3   H3    106.74  3.000
 6JZ  H3A   C3   C4    107.93  3.000
 6JZ  H3    C3   C4    109.86  3.000
 6JZ  H3A   C3   O1    111.21  3.000
 6JZ  H3    C3   O1    111.03  3.000
 6JZ  C4    C3   O1    109.97  3.000
 6JZ  H4A   C4   H4    106.80  3.000
 6JZ  H4A   C4   O2    110.99  3.000
 6JZ  H4    C4   O2    111.10  3.000
 6JZ  H4A   C4   C3    110.03  3.000
 6JZ  H4    C4   C3    107.93  3.000
 6JZ  O2    C4   C3    109.90  3.000
 6JZ  C5    O2   C4    112.61  3.000
 6JZ  H5A   C5   H5    106.80  3.000
 6JZ  H5A   C5   C6    107.90  3.000
 6JZ  H5    C5   C6    109.95  3.000
 6JZ  H5A   C5   O2    111.22  3.000
 6JZ  H5    C5   O2    110.97  3.000
 6JZ  C6    C5   O2    109.91  3.000
 6JZ  H6A   C6   H6    106.81  3.000
 6JZ  H6A   C6   O3    110.96  3.000
 6JZ  H6    C6   O3    111.17  3.000
 6JZ  H6A   C6   C5    110.02  3.000
 6JZ  H6    C6   C5    107.88  3.000
 6JZ  O3    C6   C5    109.91  3.000
 6JZ  C7    O3   C6    112.57  3.000
 6JZ  H7A   C7   H7    106.80  3.000
 6JZ  H7A   C7   C8    107.89  3.000
 6JZ  H7    C7   C8    109.99  3.000
 6JZ  H7A   C7   O3    111.20  3.000
 6JZ  H7    C7   O3    110.95  3.000
 6JZ  C8    C7   O3    109.91  3.000
 6JZ  H8A   C8   H8    106.79  3.000
 6JZ  H8A   C8   O4    110.94  3.000
 6JZ  H8    C8   O4    111.24  3.000
 6JZ  H8A   C8   C7    110.00  3.000
 6JZ  H8    C8   C7    107.88  3.000
 6JZ  O4    C8   C7    109.90  3.000
 6JZ  C9    O4   C8    112.65  3.000
 6JZ  H9A   C9   H9    106.80  3.000
 6JZ  H9A   C9   C10   107.94  3.000
 6JZ  H9    C9   C10   110.03  3.000
 6JZ  H9A   C9   O4    111.13  3.000
 6JZ  H9    C9   O4    110.98  3.000
 6JZ  C10   C9   O4    109.87  3.000
 6JZ  H10A  C10  H10   106.74  3.000
 6JZ  H10A  C10  O5    111.01  3.000
 6JZ  H10   C10  O5    111.24  3.000
 6JZ  H10A  C10  C9    109.87  3.000
 6JZ  H10   C10  C9    107.92  3.000
 6JZ  O5    C10  C9    109.96  3.000
 6JZ  C11   O5   C10   112.76  3.000
 6JZ  H11A  C11  H11   106.62  3.000
 6JZ  H11A  C11  C12   110.01  3.000
 6JZ  H11   C11  C12   110.04  3.000
 6JZ  H11A  C11  O5    110.43  3.000
 6JZ  H11   C11  O5    110.43  3.000
 6JZ  C12   C11  O5    109.29  3.000
 6JZ  H12B  C12  H12A  107.86  3.000
 6JZ  H12B  C12  H12   108.44  3.000
 6JZ  H12A  C12  H12   107.82  3.000
 6JZ  H12B  C12  C11   111.42  3.000
 6JZ  H12A  C12  C11   109.79  3.000
 6JZ  H12   C12  C11   111.39  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
 6JZ  Var_01  C4   C3   O1   C2   179.04  30.0  3
 6JZ  Var_02  O2   C4   C3   O1    64.69  30.0  3
 6JZ  Var_03  C6   C5   O2   C4   178.01  30.0  3
 6JZ  Var_04  O3   C6   C5   O2    63.92  30.0  3
 6JZ  Var_05  C8   C7   O3   C6   177.53  30.0  3
 6JZ  Var_06  O4   C8   C7   O3    63.84  30.0  3
 6JZ  Var_07  C10  C9   O4   C8   176.87  30.0  3
 6JZ  Var_08  O5   C10  C9   O4    64.30  30.0  3
 6JZ  Var_09  C12  C11  O5   C10  178.74  30.0  3
 6JZ  Var_10  H1   C1   C2   O1    60.41  30.0  3
 6JZ  Var_11  H2   C2   O1   C3    57.71  30.0  1
 6JZ  Var_12  H12  C12  C11  O5    60.20  30.0  3

