# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:39:28 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO
#
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
 ARC  ARC  (3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol  ligand  63  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ARC
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
 ARC  O1    O  OH1   0  -0.677  -2.3417  -0.6201   -9.5485
 ARC  C1    C  CH2   0  -0.144  -1.1440  -0.7755   -8.8131
 ARC  C2    C  CH2   0  -0.440  -1.3227  -0.1238   -7.4549
 ARC  C3    C  CH1   0  -0.235  -0.1521  -0.3420   -6.4936
 ARC  C4    C  CH3   0  -0.671   1.1574   0.2081   -7.0548
 ARC  C5    C  CH2   0  -0.395  -0.4879   0.2700   -5.1301
 ARC  C6    C  CH2   0  -0.429   0.4834  -0.0844   -4.0092
 ARC  C7    C  CH2   0  -0.396   0.0701   0.5217   -2.6717
 ARC  C8    C  CH1   0  -0.222   0.9065   0.0748   -1.4705
 ARC  C9    C  CH3   0  -0.669   2.3806   0.4314   -1.6451
 ARC  C10   C  CH2   0  -0.398   0.3285   0.6685   -0.1831
 ARC  C11   C  CH2   0  -0.430   0.9105   0.1004    1.1064
 ARC  C12   C  CH2   0  -0.398   0.2227   0.6571    2.3482
 ARC  C13   C  CH1   0  -0.223   0.6942   0.0529    3.6737
 ARC  C14   C  CH3   0  -0.669   2.1486   0.4047    3.9741
 ARC  C15   C  CH2   0  -0.396  -0.2362   0.4925    4.8068
 ARC  C16   C  CH2   0  -0.430   0.0456  -0.1443    6.1634
 ARC  C17   C  CH2   0  -0.393  -1.0083   0.2225    7.2026
 ARC  C18   C  CH1   0  -0.230  -0.7013  -0.2459    8.6260
 ARC  C19   C  CH3   0  -0.653  -1.7530   0.2817    9.5971
 ARC  C20   C  CH3   0  -0.659  -0.5995  -1.7651    8.7225
 ARC  HO1   H  HOH1  0   0.451  -2.2098  -1.0073  -10.4183
 ARC  H11   H  HCH2  0   0.192  -0.2994  -0.3206   -9.3444
 ARC  H12   H  HCH2  0   0.185  -0.8950  -1.8372   -8.6755
 ARC  H21   H  HCH2  0   0.223  -2.2314  -0.5264   -6.9954
 ARC  H22   H  HCH2  0   0.213  -1.4881   0.9518   -7.5858
 ARC  H3    H  HCH1  0   0.208  -0.0343  -1.4243   -6.3512
 ARC  H41   H  HCH3  0   0.213   1.0619   1.2704   -7.2943
 ARC  H42   H  HCH3  0   0.231   1.9774   0.1027   -6.3439
 ARC  H43   H  HCH3  0   0.230   1.4609  -0.3094   -7.9650
 ARC  H51   H  HCH2  0   0.213  -1.4912  -0.0580   -4.8358
 ARC  H52   H  HCH2  0   0.204  -0.5460   1.3604   -5.2333
 ARC  H61   H  HCH2  0   0.217   1.4903   0.2500   -4.2684
 ARC  H62   H  HCH2  0   0.205   0.5379  -1.1748   -3.9111
 ARC  H71   H  HCH2  0   0.211  -0.9786   0.2678   -2.4807
 ARC  H72   H  HCH2  0   0.202   0.1066   1.6157   -2.7449
 ARC  H8    H  HCH1  0   0.202   0.8249  -1.0180   -1.3948
 ARC  H91   H  HCH3  0   0.210   2.5027   1.5095   -1.7801
 ARC  H92   H  HCH3  0   0.228   2.9754   0.1378   -0.7800
 ARC  H93   H  HCH3  0   0.229   2.8181  -0.0621   -2.5133
 ARC  H101  H  HCH2  0   0.211  -0.7546   0.4999   -0.1761
 ARC  H102  H  HCH2  0   0.203   0.4611   1.7573   -0.1964
 ARC  H111  H  HCH2  0   0.215   1.9842   0.2997    1.1551
 ARC  H112  H  HCH2  0   0.205   0.8058  -0.9910    1.0972
 ARC  H121  H  HCH2  0   0.211  -0.8558   0.4873    2.2514
 ARC  H122  H  HCH2  0   0.203   0.3520   1.7459    2.3806
 ARC  H13   H  HCH1  0   0.202   0.6174  -1.0389    3.5825
 ARC  H141  H  HCH3  0   0.210   2.2608   1.4809    4.1321
 ARC  H142  H  HCH3  0   0.230   2.5106  -0.0996    4.8705
 ARC  H143  H  HCH3  0   0.228   2.8143   0.1197    3.1588
 ARC  H151  H  HCH2  0   0.210  -1.2679   0.2587    4.5194
 ARC  H152  H  HCH2  0   0.202  -0.1902   1.5842    4.9033
 ARC  H161  H  HCH2  0   0.211   1.0291   0.1657    6.5308
 ARC  H162  H  HCH2  0   0.211   0.0932  -1.2312    6.0436
 ARC  H171  H  HCH2  0   0.202  -1.9798  -0.1829    6.8946
 ARC  H172  H  HCH2  0   0.210  -1.1279   1.3119    7.2108
 ARC  H18   H  HCH1  0   0.207   0.2680   0.1784    8.9157
 ARC  H191  H  HCH3  0   0.223  -1.5321  -0.0129   10.6246
 ARC  H192  H  HCH3  0   0.222  -1.8103   1.3716    9.5681
 ARC  H193  H  HCH3  0   0.211  -2.7433  -0.1074    9.3472
 ARC  H201  H  HCH3  0   0.210  -1.5349  -2.2381    8.4109
 ARC  H202  H  HCH3  0   0.228   0.1978  -2.1659    8.0954
 ARC  H203  H  HCH3  0   0.224  -0.3960  -2.0804    9.7476

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
 ARC  O1   C1    single  1.414  0.020  1.414
 ARC  O1   HO1   single  0.850  0.020  0.980
 ARC  C1   C2    single  1.517  0.020  1.517
 ARC  C1   H11   single  0.970  0.020  1.090
 ARC  C1   H12   single  0.970  0.020  1.090
 ARC  C2   C3    single  1.530  0.020  1.530
 ARC  C2   H21   single  0.970  0.020  1.090
 ARC  C2   H22   single  0.970  0.020  1.090
 ARC  C3   C4    single  1.527  0.020  1.527
 ARC  C3   C5    single  1.532  0.020  1.532
 ARC  C3   H3    single  0.970  0.020  1.090
 ARC  C4   H41   single  0.970  0.020  1.090
 ARC  C4   H42   single  0.970  0.020  1.090
 ARC  C4   H43   single  0.970  0.020  1.090
 ARC  C5   C6    single  1.525  0.020  1.525
 ARC  C5   H51   single  0.970  0.020  1.090
 ARC  C5   H52   single  0.970  0.020  1.090
 ARC  C6   C7    single  1.525  0.020  1.525
 ARC  C6   H61   single  0.970  0.020  1.090
 ARC  C6   H62   single  0.970  0.020  1.090
 ARC  C7   C8    single  1.531  0.020  1.531
 ARC  C7   H71   single  0.970  0.020  1.090
 ARC  C7   H72   single  0.970  0.020  1.090
 ARC  C8   C9    single  1.527  0.020  1.527
 ARC  C8   C10   single  1.531  0.020  1.531
 ARC  C8   H8    single  0.970  0.020  1.090
 ARC  C9   H91   single  0.970  0.020  1.090
 ARC  C9   H92   single  0.970  0.020  1.090
 ARC  C9   H93   single  0.970  0.020  1.090
 ARC  C10  C11   single  1.525  0.020  1.525
 ARC  C10  H101  single  0.970  0.020  1.090
 ARC  C10  H102  single  0.970  0.020  1.090
 ARC  C11  C12   single  1.525  0.020  1.525
 ARC  C11  H111  single  0.970  0.020  1.090
 ARC  C11  H112  single  0.970  0.020  1.090
 ARC  C12  C13   single  1.531  0.020  1.531
 ARC  C12  H121  single  0.970  0.020  1.090
 ARC  C12  H122  single  0.970  0.020  1.090
 ARC  C13  C14   single  1.526  0.020  1.526
 ARC  C13  C15   single  1.531  0.020  1.531
 ARC  C13  H13   single  0.970  0.020  1.090
 ARC  C14  H141  single  0.970  0.020  1.090
 ARC  C14  H142  single  0.970  0.020  1.090
 ARC  C14  H143  single  0.970  0.020  1.090
 ARC  C15  C16   single  1.525  0.020  1.525
 ARC  C15  H151  single  0.970  0.020  1.090
 ARC  C15  H152  single  0.970  0.020  1.090
 ARC  C16  C17   single  1.525  0.020  1.525
 ARC  C16  H161  single  0.970  0.020  1.090
 ARC  C16  H162  single  0.970  0.020  1.090
 ARC  C17  C18   single  1.530  0.020  1.530
 ARC  C17  H171  single  0.970  0.020  1.090
 ARC  C17  H172  single  0.970  0.020  1.090
 ARC  C18  C19   single  1.526  0.020  1.526
 ARC  C18  C20   single  1.526  0.020  1.526
 ARC  C18  H18   single  0.970  0.020  1.090
 ARC  C19  H191  single  0.970  0.020  1.090
 ARC  C19  H192  single  0.970  0.020  1.090
 ARC  C19  H193  single  0.970  0.020  1.090
 ARC  C20  H201  single  0.970  0.020  1.090
 ARC  C20  H202  single  0.970  0.020  1.090
 ARC  C20  H203  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
 ARC  HO1   O1   C1    108.07  3.000
 ARC  H12   C1   H11   106.67  3.000
 ARC  H12   C1   C2    109.25  3.000
 ARC  H11   C1   C2    110.26  3.000
 ARC  H12   C1   O1    111.29  3.000
 ARC  H11   C1   O1    110.78  3.000
 ARC  C2    C1   O1    108.58  3.000
 ARC  H22   C2   H21   106.60  3.000
 ARC  H22   C2   C3    109.29  3.000
 ARC  H21   C2   C3    108.58  3.000
 ARC  H22   C2   C1    109.42  3.000
 ARC  H21   C2   C1    108.39  3.000
 ARC  C3    C2   C1    114.27  3.000
 ARC  H3    C3   C5    107.57  3.000
 ARC  H3    C3   C4    108.10  3.000
 ARC  C5    C3   C4    111.79  3.000
 ARC  H3    C3   C2    107.71  3.000
 ARC  C5    C3   C2    109.54  3.000
 ARC  C4    C3   C2    111.94  3.000
 ARC  H43   C4   H42   106.80  3.000
 ARC  H43   C4   H41   107.63  3.000
 ARC  H42   C4   H41   107.61  3.000
 ARC  H43   C4   C3    112.00  3.000
 ARC  H42   C4   C3    111.74  3.000
 ARC  H41   C4   C3    110.83  3.000
 ARC  H52   C5   H51   105.92  3.000
 ARC  H52   C5   C6    109.50  3.000
 ARC  H51   C5   C6    108.43  3.000
 ARC  H52   C5   C3    108.97  3.000
 ARC  H51   C5   C3    108.68  3.000
 ARC  C6    C5   C3    114.95  3.000
 ARC  H62   C6   H61   106.25  3.000
 ARC  H62   C6   C7    109.29  3.000
 ARC  H61   C6   C7    109.65  3.000
 ARC  H62   C6   C5    109.18  3.000
 ARC  H61   C6   C5    109.98  3.000
 ARC  C7    C6   C5    112.31  3.000
 ARC  H72   C7   H71   105.94  3.000
 ARC  H72   C7   C8    108.98  3.000
 ARC  H71   C7   C8    108.57  3.000
 ARC  H72   C7   C6    109.19  3.000
 ARC  H71   C7   C6    108.67  3.000
 ARC  C8    C7   C6    115.09  3.000
 ARC  H8    C8   C10   107.44  3.000
 ARC  H8    C8   C9    108.18  3.000
 ARC  C10   C8   C9    111.73  3.000
 ARC  H8    C8   C7    107.69  3.000
 ARC  C10   C8   C7    109.91  3.000
 ARC  C9    C8   C7    111.70  3.000
 ARC  H93   C9   H92   106.92  3.000
 ARC  H93   C9   H91   107.65  3.000
 ARC  H92   C9   H91   107.61  3.000
 ARC  H93   C9   C8    111.89  3.000
 ARC  H92   C9   C8    111.91  3.000
 ARC  H91   C9   C8    110.63  3.000
 ARC  H102  C10  H101  105.79  3.000
 ARC  H102  C10  C11   109.51  3.000
 ARC  H101  C10  C11   108.33  3.000
 ARC  H102  C10  C8    109.21  3.000
 ARC  H101  C10  C8    108.59  3.000
 ARC  C11   C10  C8    115.00  3.000
 ARC  H112  C11  H111  106.00  3.000
 ARC  H112  C11  C12   109.10  3.000
 ARC  H111  C11  C12   109.89  3.000
 ARC  H112  C11  C10   109.11  3.000
 ARC  H111  C11  C10   110.16  3.000
 ARC  C12   C11  C10   112.37  3.000
 ARC  H122  C12  H121  105.80  3.000
 ARC  H122  C12  C13   109.25  3.000
 ARC  H121  C12  C13   108.56  3.000
 ARC  H122  C12  C11   109.47  3.000
 ARC  H121  C12  C11   108.39  3.000
 ARC  C13   C12  C11   114.96  3.000
 ARC  H13   C13  C15   107.73  3.000
 ARC  H13   C13  C14   108.19  3.000
 ARC  C15   C13  C14   111.55  3.000
 ARC  H13   C13  C12   107.39  3.000
 ARC  C15   C13  C12   109.90  3.000
 ARC  C14   C13  C12   111.89  3.000
 ARC  H143  C14  H142  106.92  3.000
 ARC  H143  C14  H141  107.62  3.000
 ARC  H142  C14  H141  107.60  3.000
 ARC  H143  C14  C13   111.98  3.000
 ARC  H142  C14  C13   111.81  3.000
 ARC  H141  C14  C13   110.67  3.000
 ARC  H152  C15  H151  105.95  3.000
 ARC  H152  C15  C16   109.24  3.000
 ARC  H151  C15  C16   108.55  3.000
 ARC  H152  C15  C13   108.99  3.000
 ARC  H151  C15  C13   108.47  3.000
 ARC  C16   C15  C13   115.23  3.000
 ARC  H162  C16  H161  106.19  3.000
 ARC  H162  C16  C17   110.09  3.000
 ARC  H161  C16  C17   108.91  3.000
 ARC  H162  C16  C15   108.99  3.000
 ARC  H161  C16  C15   110.27  3.000
 ARC  C17   C16  C15   112.21  3.000
 ARC  H172  C17  H171  105.83  3.000
 ARC  H172  C17  C18   108.62  3.000
 ARC  H171  C17  C18   109.02  3.000
 ARC  H172  C17  C16   108.64  3.000
 ARC  H171  C17  C16   109.39  3.000
 ARC  C18   C17  C16   114.95  3.000
 ARC  H18   C18  C20   108.03  3.000
 ARC  H18   C18  C19   107.89  3.000
 ARC  C20   C18  C19   110.49  3.000
 ARC  H18   C18  C17   107.74  3.000
 ARC  C20   C18  C17   112.16  3.000
 ARC  C19   C18  C17   110.37  3.000
 ARC  H193  C19  H192  107.56  3.000
 ARC  H193  C19  H191  107.61  3.000
 ARC  H192  C19  H191  107.76  3.000
 ARC  H193  C19  C18   110.85  3.000
 ARC  H192  C19  C18   111.38  3.000
 ARC  H191  C19  C18   111.49  3.000
 ARC  H203  C20  H202  107.30  3.000
 ARC  H203  C20  H201  107.58  3.000
 ARC  H202  C20  H201  107.61  3.000
 ARC  H203  C20  C18   111.07  3.000
 ARC  H202  C20  C18   112.23  3.000
 ARC  H201  C20  C18   110.84  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
 ARC  Var_01  C3    C2   C1   O1    173.94  30.0  3
 ARC  Var_02  C7    C6   C5   C3   -178.31  30.0  3
 ARC  Var_03  C8    C7   C6   C5    173.18  30.0  3
 ARC  Var_04  C12   C11  C10  C8   -175.79  30.0  3
 ARC  Var_05  C13   C12  C11  C10   175.91  30.0  3
 ARC  Var_06  C17   C16  C15  C13  -173.80  30.0  3
 ARC  Var_07  C18   C17  C16  C15  -173.13  30.0  3
 ARC  Var_08  C19   C18  C17  C16   174.90  30.0  3
 ARC  Var_09  H191  C19  C18  C17  -178.01  30.0  3
 ARC  Var_10  H201  C20  C18  C17   -59.56  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
 ARC  chir_01  C3   C2   C4   C5   negativ
 ARC  chir_02  C8   C7   C9   C10  negativ
 ARC  chir_03  C13  C12  C14  C15  negativ

