# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 06:50:18 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 5-(cyclododecyloxy)-N,N-dimethylpentan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCCCOC1CCCCCCCCCCC1
#
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
 17Q  17Q  5-(cyclododecyloxy)-N,N-dimethylpentan-1-amine  ligand  60  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_17Q
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
 17Q  C15   C  CH3   0  -0.526   7.3702   0.7859  -0.8720
 17Q  N     N  NT    0  -0.407   7.2322  -0.4810  -0.1861
 17Q  C14   C  CH3   0  -0.519   8.3423  -0.6865   0.7186
 17Q  C13   C  CH2   0  -0.250   5.9658  -0.6022   0.5138
 17Q  C12   C  CH2   0  -0.441   4.7543  -0.6789  -0.4048
 17Q  C11   C  CH2   0  -0.426   3.4705  -0.9375   0.3751
 17Q  C10   C  CH2   0  -0.458   2.2402  -1.0043  -0.5213
 17Q  C9    C  CH2   0  -0.119   0.9833  -1.3277   0.2635
 17Q  O     O  O2    0  -0.497  -0.1204  -1.3311  -0.6103
 17Q  C8    C  CH1   0   0.054  -1.2895  -1.9305  -0.0859
 17Q  C16   C  CH2   0  -0.459  -2.2505  -2.1609  -1.2573
 17Q  C17   C  CH2   0  -0.443  -2.8635  -0.9392  -1.9538
 17Q  C18   C  CH2   0  -0.444  -4.1399  -0.4297  -1.2738
 17Q  C19   C  CH2   0  -0.439  -4.3672   1.0728  -1.3900
 17Q  C1    C  CH2   0  -0.437  -5.5369   1.5868  -0.5371
 17Q  C7    C  CH2   0  -0.494  -1.8533  -1.1605   1.1201
 17Q  C6    C  CH2   0  -0.436  -1.8698   0.3654   0.9782
 17Q  C5    C  CH2   0  -0.438  -3.0353   1.0369   1.6963
 17Q  C4    C  CH2   0  -0.434  -3.1354   2.5448   1.4266
 17Q  C3    C  CH2   0  -0.433  -4.5721   3.0805   1.3892
 17Q  C2    C  CH2   0  -0.431  -5.3229   2.9857   0.0543
 17Q  H151  H  HCH3  0   0.232   8.3317   0.8236  -1.3865
 17Q  H152  H  HCH3  0   0.235   6.5950   0.9120  -1.6271
 17Q  H153  H  HCH3  0   0.188   7.3219   1.6527  -0.1926
 17Q  H141  H  HCH3  0   0.188   8.3979   0.0685   1.5195
 17Q  H142  H  HCH3  0   0.231   8.2681  -1.6666   1.1926
 17Q  H143  H  HCH3  0   0.230   9.2848  -0.6540   0.1695
 17Q  H131  H  HCH2  0   0.222   6.0025  -1.5220   1.1060
 17Q  H132  H  HCH2  0   0.181   5.8239   0.2219   1.2373
 17Q  H121  H  HCH2  0   0.220   4.6415   0.2466  -0.9769
 17Q  H122  H  HCH2  0   0.216   4.9094  -1.4801  -1.1341
 17Q  H111  H  HCH2  0   0.214   3.5669  -1.8753   0.9331
 17Q  H112  H  HCH2  0   0.217   3.3332  -0.1506   1.1244
 17Q  H101  H  HCH2  0   0.220   2.1132  -0.0480  -1.0387
 17Q  H102  H  HCH2  0   0.219   2.3893  -1.7653  -1.2933
 17Q  H91C  H  HCH2  0   0.191   1.0921  -2.3096   0.7477
 17Q  H92C  H  HCH2  0   0.193   0.8513  -0.5917   1.0686
 17Q  H8    H  HCH1  0   0.204  -1.0299  -2.9376   0.2800
 17Q  H161  H  HCH2  0   0.228  -1.7014  -2.7577  -1.9912
 17Q  H162  H  HCH2  0   0.222  -3.0572  -2.8081  -0.8982
 17Q  H71C  H  HCH2  0   0.230  -2.8653  -1.5343   1.3054
 17Q  H72C  H  HCH2  0   0.234  -1.2853  -1.4349   2.0142
 17Q  H171  H  HCH2  0   0.219  -2.1220  -0.1381  -2.0233
 17Q  H172  H  HCH2  0   0.228  -3.0906  -1.2067  -2.9890
 17Q  H181  H  HCH2  0   0.225  -5.0057  -0.9723  -1.6670
 17Q  H182  H  HCH2  0   0.220  -4.1030  -0.6840  -0.2134
 17Q  H191  H  HCH2  0   0.217  -3.4462   1.5811  -1.0944
 17Q  H192  H  HCH2  0   0.224  -4.5239   1.3521  -2.4365
 17Q  H11C  H  HCH2  0   0.226  -6.4437   1.5957  -1.1477
 17Q  H12C  H  HCH2  0   0.213  -5.7440   0.8802   0.2734
 17Q  H21C  H  HCH2  0   0.210  -4.8165   3.6135  -0.6876
 17Q  H22C  H  HCH2  0   0.220  -6.3002   3.4516   0.2108
 17Q  H61C  H  HCH2  0   0.226  -0.9258   0.7834   1.3406
 17Q  H62C  H  HCH2  0   0.227  -1.9152   0.6433  -0.0743
 17Q  H51C  H  HCH2  0   0.219  -3.9619   0.5470   1.3864
 17Q  H52C  H  HCH2  0   0.223  -2.9665   0.8599   2.7744
 17Q  H41C  H  HCH2  0   0.225  -2.5743   3.0823   2.1956
 17Q  H42C  H  HCH2  0   0.212  -2.6376   2.7905   0.4827
 17Q  H31C  H  HCH2  0   0.210  -5.1593   2.5770   2.1655
 17Q  H32C  H  HCH2  0   0.220  -4.5612   4.1373   1.6706

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
 17Q  C15  N     single  1.447  0.020  1.447
 17Q  N    C14   single  1.447  0.020  1.447
 17Q  N    C13   single  1.452  0.020  1.452
 17Q  C13  C12   single  1.522  0.020  1.522
 17Q  C12  C11   single  1.524  0.020  1.524
 17Q  C11  C10   single  1.524  0.020  1.524
 17Q  C10  C9    single  1.517  0.020  1.517
 17Q  C9   O     single  1.408  0.020  1.408
 17Q  O    C8    single  1.415  0.020  1.415
 17Q  C8   C16   single  1.533  0.020  1.533
 17Q  C8   C7    single  1.538  0.020  1.538
 17Q  C16  C17   single  1.534  0.020  1.534
 17Q  C17  C18   single  1.533  0.020  1.533
 17Q  C18  C19   single  1.524  0.020  1.524
 17Q  C19  C1    single  1.536  0.020  1.536
 17Q  C1   C2    single  1.534  0.020  1.534
 17Q  C7   C6    single  1.533  0.020  1.533
 17Q  C6   C5    single  1.525  0.020  1.525
 17Q  C5   C4    single  1.535  0.020  1.535
 17Q  C4   C3    single  1.534  0.020  1.534
 17Q  C3   C2    single  1.535  0.020  1.535
 17Q  C15  H151  single  0.970  0.020  1.090
 17Q  C15  H152  single  0.970  0.020  1.090
 17Q  C15  H153  single  0.970  0.020  1.090
 17Q  C14  H141  single  0.970  0.020  1.090
 17Q  C14  H142  single  0.970  0.020  1.090
 17Q  C14  H143  single  0.970  0.020  1.090
 17Q  C13  H131  single  0.970  0.020  1.090
 17Q  C13  H132  single  0.970  0.020  1.090
 17Q  C12  H121  single  0.970  0.020  1.090
 17Q  C12  H122  single  0.970  0.020  1.090
 17Q  C11  H111  single  0.970  0.020  1.090
 17Q  C11  H112  single  0.970  0.020  1.090
 17Q  C10  H101  single  0.970  0.020  1.090
 17Q  C10  H102  single  0.970  0.020  1.090
 17Q  C9   H91C  single  0.970  0.020  1.090
 17Q  C9   H92C  single  0.970  0.020  1.090
 17Q  C8   H8    single  0.970  0.020  1.090
 17Q  C16  H161  single  0.970  0.020  1.090
 17Q  C16  H162  single  0.970  0.020  1.090
 17Q  C7   H71C  single  0.970  0.020  1.090
 17Q  C7   H72C  single  0.970  0.020  1.090
 17Q  C17  H171  single  0.970  0.020  1.090
 17Q  C17  H172  single  0.970  0.020  1.090
 17Q  C18  H181  single  0.970  0.020  1.090
 17Q  C18  H182  single  0.970  0.020  1.090
 17Q  C19  H191  single  0.970  0.020  1.090
 17Q  C19  H192  single  0.970  0.020  1.090
 17Q  C1   H11C  single  0.970  0.020  1.090
 17Q  C1   H12C  single  0.970  0.020  1.090
 17Q  C2   H21C  single  0.970  0.020  1.090
 17Q  C2   H22C  single  0.970  0.020  1.090
 17Q  C6   H61C  single  0.970  0.020  1.090
 17Q  C6   H62C  single  0.970  0.020  1.090
 17Q  C5   H51C  single  0.970  0.020  1.090
 17Q  C5   H52C  single  0.970  0.020  1.090
 17Q  C4   H41C  single  0.970  0.020  1.090
 17Q  C4   H42C  single  0.970  0.020  1.090
 17Q  C3   H31C  single  0.970  0.020  1.090
 17Q  C3   H32C  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
 17Q  H153  C15  H152  107.76  3.000
 17Q  H153  C15  H151  107.58  3.000
 17Q  H152  C15  H151  107.23  3.000
 17Q  H153  C15  N     113.08  3.000
 17Q  H152  C15  N     111.22  3.000
 17Q  H151  C15  N     109.74  3.000
 17Q  C13   N    C14   110.85  3.000
 17Q  C13   N    C15   112.62  3.000
 17Q  C14   N    C15   110.34  3.000
 17Q  H143  C14  H142  107.70  3.000
 17Q  H143  C14  H141  107.56  3.000
 17Q  H142  C14  H141  107.64  3.000
 17Q  H143  C14  N     110.11  3.000
 17Q  H142  C14  N     110.31  3.000
 17Q  H141  C14  N     113.32  3.000
 17Q  H132  C13  H131  106.06  3.000
 17Q  H132  C13  C12   109.29  3.000
 17Q  H131  C13  C12   108.10  3.000
 17Q  H132  C13  N     111.41  3.000
 17Q  H131  C13  N     107.56  3.000
 17Q  C12   C13  N     114.04  3.000
 17Q  H122  C12  H121  106.58  3.000
 17Q  H122  C12  C11   109.64  3.000
 17Q  H121  C12  C11   108.92  3.000
 17Q  H122  C12  C13   109.04  3.000
 17Q  H121  C12  C13   110.79  3.000
 17Q  C11   C12  C13   111.72  3.000
 17Q  H112  C11  H111  106.12  3.000
 17Q  H112  C11  C10   109.44  3.000
 17Q  H111  C11  C10   109.46  3.000
 17Q  H112  C11  C12   109.50  3.000
 17Q  H111  C11  C12   109.37  3.000
 17Q  C10   C11  C12   112.73  3.000
 17Q  H102  C10  H101  106.86  3.000
 17Q  H102  C10  C9    109.25  3.000
 17Q  H101  C10  C9    109.56  3.000
 17Q  H102  C10  C11   109.60  3.000
 17Q  H101  C10  C11   109.48  3.000
 17Q  C9    C10  C11   111.96  3.000
 17Q  H92C  C9   H91C  106.69  3.000
 17Q  H92C  C9   O     111.23  3.000
 17Q  H91C  C9   O     110.40  3.000
 17Q  H92C  C9   C10   109.63  3.000
 17Q  H91C  C9   C10   109.64  3.000
 17Q  O     C9   C10   109.21  3.000
 17Q  C8    O    C9    114.77  3.000
 17Q  H8    C8   C7    106.46  3.000
 17Q  H8    C8   C16   105.31  3.000
 17Q  C7    C8   C16   116.41  3.000
 17Q  H8    C8   O     108.39  3.000
 17Q  C7    C8   O     112.43  3.000
 17Q  C16   C8   O     107.38  3.000
 17Q  H162  C16  H161  105.52  3.000
 17Q  H162  C16  C17   108.99  3.000
 17Q  H161  C16  C17   109.30  3.000
 17Q  H162  C16  C8    107.47  3.000
 17Q  H161  C16  C8    106.26  3.000
 17Q  C17   C16  C8    118.54  3.000
 17Q  H172  C17  H171  105.07  3.000
 17Q  H172  C17  C18   109.17  3.000
 17Q  H171  C17  C18   110.43  3.000
 17Q  H172  C17  C16   108.54  3.000
 17Q  H171  C17  C16   109.95  3.000
 17Q  C18   C17  C16   113.32  3.000
 17Q  H182  C18  H181  105.09  3.000
 17Q  H182  C18  C19   107.99  3.000
 17Q  H181  C18  C19   110.08  3.000
 17Q  H182  C18  C17   108.99  3.000
 17Q  H181  C18  C17   109.53  3.000
 17Q  C19   C18  C17   114.70  3.000
 17Q  H192  C19  H191  105.11  3.000
 17Q  H192  C19  C1    109.66  3.000
 17Q  H191  C19  C1    109.63  3.000
 17Q  H192  C19  C18   110.24  3.000
 17Q  H191  C19  C18   108.20  3.000
 17Q  C1    C19  C18   113.65  3.000
 17Q  H12C  C1   H11C  105.17  3.000
 17Q  H12C  C1   C2    109.24  3.000
 17Q  H11C  C1   C2    108.88  3.000
 17Q  H12C  C1   C19   109.82  3.000
 17Q  H11C  C1   C19   108.92  3.000
 17Q  C2    C1   C19   114.40  3.000
 17Q  H72C  C7   H71C  104.83  3.000
 17Q  H72C  C7   C6    109.32  3.000
 17Q  H71C  C7   C6    110.22  3.000
 17Q  H72C  C7   C8    108.96  3.000
 17Q  H71C  C7   C8    107.50  3.000
 17Q  C6    C7   C8    115.46  3.000
 17Q  H62C  C6   H61C  104.98  3.000
 17Q  H62C  C6   C5    108.10  3.000
 17Q  H61C  C6   C5    109.59  3.000
 17Q  H62C  C6   C7    110.11  3.000
 17Q  H61C  C6   C7    109.90  3.000
 17Q  C5    C6   C7    113.78  3.000
 17Q  H52C  C5   H51C  105.07  3.000
 17Q  H52C  C5   C4    109.63  3.000
 17Q  H51C  C5   C4    109.58  3.000
 17Q  H52C  C5   C6    110.15  3.000
 17Q  H51C  C5   C6    108.49  3.000
 17Q  C4    C5   C6    113.56  3.000
 17Q  H42C  C4   H41C  105.23  3.000
 17Q  H42C  C4   C3    109.06  3.000
 17Q  H41C  C4   C3    109.04  3.000
 17Q  H42C  C4   C5    110.01  3.000
 17Q  H41C  C4   C5    109.02  3.000
 17Q  C3    C4   C5    114.11  3.000
 17Q  H32C  C3   H31C  105.49  3.000
 17Q  H32C  C3   C2    106.76  3.000
 17Q  H31C  C3   C2    109.00  3.000
 17Q  H32C  C3   C4    108.78  3.000
 17Q  H31C  C3   C4    108.92  3.000
 17Q  C2    C3   C4    117.25  3.000
 17Q  H22C  C2   H21C  105.41  3.000
 17Q  H22C  C2   C3    106.64  3.000
 17Q  H21C  C2   C3    109.11  3.000
 17Q  H22C  C2   C1    108.60  3.000
 17Q  H21C  C2   C1    109.02  3.000
 17Q  C3    C2   C1    117.39  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
 17Q  Var_01  C18   C17  C16  C8    -86.02  30.0  1
 17Q  Var_02  C5    C6   C7   C8    147.48  30.0  1
 17Q  Var_03  C19   C18  C17  C16   148.84  30.0  1
 17Q  Var_04  C1    C19  C18  C17  -171.76  30.0  1
 17Q  Var_05  C2    C1   C19  C18   144.99  30.0  1
 17Q  Var_06  C3    C2   C1   C19   -85.82  30.0  1
 17Q  Var_07  C4    C3   C2   C1     60.46  30.0  1
 17Q  Var_08  C4    C5   C6   C7   -173.73  30.0  1
 17Q  Var_09  C3    C4   C5   C6    146.18  30.0  1
 17Q  Var_10  C2    C3   C4   C5    -85.55  30.0  1
 17Q  Var_11  H91C  C9   O    C8     44.64  30.0  1
 17Q  Var_12  C12   C13  N    C15    67.49  30.0  3
 17Q  Var_13  C11   C12  C13  N     174.59  30.0  3
 17Q  Var_14  C10   C11  C12  C13   179.41  30.0  3
 17Q  Var_15  C9    C10  C11  C12   177.27  30.0  3
 17Q  Var_16  O     C9   C10  C11   178.06  30.0  3
 17Q  Var_17  H141  C14  N    C15    62.49  30.0  3
 17Q  Var_18  H151  C15  N    C14    55.98  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 17Q  chir_01  C8  O  C16  C7  positiv

