# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:57:39 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (1R,4aR,7S,8aS)-1,4a-dimethyl-7-(1-methylethenyl)decahydronaphthalene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C
#
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
 EUD  EUD  (1R,4aR,7S,8aS)-1,4a-dimethyl-7-(1-methylethenyl)decahydronaphthalene  ligand  41  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EUD
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
 EUD  C1    C  CH2   0  -0.459  -0.8619   0.4532   1.1121
 EUD  C2    C  CH1   0  -0.170   0.3698   0.3475   0.2149
 EUD  C3    C  CH1   0  -0.219   1.5221   1.2821   0.6161
 EUD  C4    C  CH3   0  -0.669   1.0860   2.7402   0.7324
 EUD  C5    C  CH2   0  -0.408   2.6593   1.1666  -0.4022
 EUD  C6    C  CH2   0  -0.440   3.1312  -0.2661  -0.6148
 EUD  C7    C  CH2   0  -0.398   1.9643  -1.1838  -0.9573
 EUD  C8    C  CT    0  -0.068   0.8309  -1.1249   0.0754
 EUD  C9    C  CH3   0  -0.674   1.3265  -1.7128   1.4018
 EUD  C10   C  CH2   0  -0.398  -0.3494  -1.9593  -0.4452
 EUD  C11   C  CH2   0  -0.457  -1.6234  -1.8076   0.3827
 EUD  C12   C  CH1   0  -0.282  -2.0476  -0.3488   0.5524
 EUD  C13   C  C     0   0.181  -2.6469   0.2989  -0.6810
 EUD  C14   C  CH3   0  -0.733  -2.9516   1.7661  -0.5639
 EUD  C15   C  C2    0  -0.607  -2.9582  -0.3586  -1.7975
 EUD  H11   H  HCH2  0   0.243  -1.1550   1.4949   1.2462
 EUD  H12   H  HCH2  0   0.226  -0.6329   0.0860   2.1174
 EUD  H2    H  HCH1  0   0.200   0.0561   0.6648  -0.7943
 EUD  H33   H  HCH1  0   0.208   1.9037   0.9708   1.5967
 EUD  H41   H  HCH3  0   0.212   0.5953   3.0769  -0.1852
 EUD  H42   H  HCH3  0   0.227   0.3937   2.9052   1.5578
 EUD  H43   H  HCH3  0   0.226   1.9480   3.3886   0.9011
 EUD  H51   H  HCH2  0   0.200   2.3095   1.5770  -1.3580
 EUD  H52   H  HCH2  0   0.219   3.4991   1.7946  -0.0894
 EUD  H61   H  HCH2  0   0.225   3.8750  -0.2983  -1.4151
 EUD  H62   H  HCH2  0   0.212   3.6412  -0.6229   0.2847
 EUD  H71   H  HCH2  0   0.208   1.5610  -0.8884  -1.9336
 EUD  H72   H  HCH2  0   0.216   2.3121  -2.2164  -1.0683
 EUD  H91   H  HCH3  0   0.230   2.1851  -1.1746   1.8019
 EUD  H92   H  HCH3  0   0.229   0.5633  -1.7143   2.1791
 EUD  H93   H  HCH3  0   0.222   1.6375  -2.7500   1.2554
 EUD  H101  H  HCH2  0   0.215  -0.5484  -1.6613  -1.4792
 EUD  H102  H  HCH2  0   0.216  -0.0587  -3.0147  -0.4815
 EUD  H111  H  HCH2  0   0.228  -2.4300  -2.4012  -0.0550
 EUD  H112  H  HCH2  0   0.229  -1.4648  -2.2285   1.3801
 EUD  H121  H  HCH1  0   0.241  -2.8413  -0.3124   1.3111
 EUD  H141  H  HCH3  0   0.242  -3.5620   2.1163  -1.3955
 EUD  H142  H  HCH3  0   0.234  -3.4820   1.9885   0.3655
 EUD  H143  H  HCH3  0   0.237  -2.0380   2.3651  -0.5508
 EUD  H151  H  H     0   0.227  -2.7584  -1.4121  -1.9382
 EUD  H152  H  H     0   0.228  -3.4351   0.1479  -2.6282

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
 EUD  C1   C2    single  1.527  0.020  1.527
 EUD  C1   C12   single  1.537  0.020  1.537
 EUD  C1   H11   single  0.970  0.020  1.090
 EUD  C1   H12   single  0.970  0.020  1.090
 EUD  C2   C3    single  1.537  0.020  1.537
 EUD  C2   C8    single  1.549  0.020  1.549
 EUD  C2   H2    single  0.970  0.020  1.090
 EUD  C3   C4    single  1.526  0.020  1.526
 EUD  C3   C5    single  1.531  0.020  1.531
 EUD  C3   H33   single  0.970  0.020  1.090
 EUD  C4   H41   single  0.970  0.020  1.090
 EUD  C4   H42   single  0.970  0.020  1.090
 EUD  C4   H43   single  0.970  0.020  1.090
 EUD  C5   C6    single  1.523  0.020  1.523
 EUD  C5   H51   single  0.970  0.020  1.090
 EUD  C5   H52   single  0.970  0.020  1.090
 EUD  C6   C7    single  1.524  0.020  1.524
 EUD  C6   H61   single  0.970  0.020  1.090
 EUD  C6   H62   single  0.970  0.020  1.090
 EUD  C7   C8    single  1.534  0.020  1.534
 EUD  C7   H71   single  0.970  0.020  1.090
 EUD  C7   H72   single  0.970  0.020  1.090
 EUD  C8   C9    single  1.533  0.020  1.533
 EUD  C8   C10   single  1.536  0.020  1.536
 EUD  C9   H91   single  0.970  0.020  1.090
 EUD  C9   H92   single  0.970  0.020  1.090
 EUD  C9   H93   single  0.970  0.020  1.090
 EUD  C10  C11   single  1.527  0.020  1.527
 EUD  C10  H101  single  0.970  0.020  1.090
 EUD  C10  H102  single  0.970  0.020  1.090
 EUD  C11  C12   single  1.529  0.020  1.529
 EUD  C11  H111  single  0.970  0.020  1.090
 EUD  C11  H112  single  0.970  0.020  1.090
 EUD  C12  C13   single  1.517  0.020  1.517
 EUD  C12  H121  single  0.970  0.020  1.090
 EUD  C13  C14   single  1.503  0.020  1.503
 EUD  C13  C15   double  1.333  0.020  1.333
 EUD  C14  H141  single  0.970  0.020  1.090
 EUD  C14  H142  single  0.970  0.020  1.090
 EUD  C14  H143  single  0.970  0.020  1.090
 EUD  C15  H151  single  0.930  0.020  1.080
 EUD  C15  H152  single  0.930  0.020  1.080

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
 EUD  H12   C1   H11   105.30  3.000
 EUD  H12   C1   C12   108.71  3.000
 EUD  H11   C1   C12   109.63  3.000
 EUD  H12   C1   C2    110.34  3.000
 EUD  H11   C1   C2    110.80  3.000
 EUD  C12   C1   C2    111.84  3.000
 EUD  H2    C2   C8    105.99  3.000
 EUD  H2    C2   C3    106.09  3.000
 EUD  C8    C2   C3    112.23  3.000
 EUD  H2    C2   C1    106.74  3.000
 EUD  C8    C2   C1    111.02  3.000
 EUD  C3    C2   C1    114.15  3.000
 EUD  H33   C3   C5    108.34  3.000
 EUD  H33   C3   C4    107.60  3.000
 EUD  C5    C3   C4    109.57  3.000
 EUD  H33   C3   C2    108.75  3.000
 EUD  C5    C3   C2    109.72  3.000
 EUD  C4    C3   C2    112.74  3.000
 EUD  H43   C4   H42   107.14  3.000
 EUD  H43   C4   H41   107.52  3.000
 EUD  H42   C4   H41   107.68  3.000
 EUD  H43   C4   C3    110.71  3.000
 EUD  H42   C4   C3    112.57  3.000
 EUD  H41   C4   C3    111.00  3.000
 EUD  H52   C5   H51   106.20  3.000
 EUD  H52   C5   C6    109.99  3.000
 EUD  H51   C5   C6    109.21  3.000
 EUD  H52   C5   C3    109.67  3.000
 EUD  H51   C5   C3    108.32  3.000
 EUD  C6    C5   C3    113.20  3.000
 EUD  H62   C6   H61   105.98  3.000
 EUD  H62   C6   C7    110.21  3.000
 EUD  H61   C6   C7    109.80  3.000
 EUD  H62   C6   C5    109.66  3.000
 EUD  H61   C6   C5    109.92  3.000
 EUD  C7    C6   C5    111.13  3.000
 EUD  H72   C7   H71   106.29  3.000
 EUD  H72   C7   C8    109.81  3.000
 EUD  H71   C7   C8    108.49  3.000
 EUD  H72   C7   C6    110.33  3.000
 EUD  H71   C7   C6    108.64  3.000
 EUD  C8    C7   C6    113.04  3.000
 EUD  C10   C8   C9    109.47  3.000
 EUD  C10   C8   C7    108.58  3.000
 EUD  C9    C8   C7    109.20  3.000
 EUD  C10   C8   C2    108.55  3.000
 EUD  C9    C8   C2    112.50  3.000
 EUD  C7    C8   C2    108.48  3.000
 EUD  H93   C9   H92   107.08  3.000
 EUD  H93   C9   H91   107.09  3.000
 EUD  H92   C9   H91   106.90  3.000
 EUD  H93   C9   C8    109.88  3.000
 EUD  H92   C9   C8    113.04  3.000
 EUD  H91   C9   C8    112.52  3.000
 EUD  H102  C10  H101  106.22  3.000
 EUD  H102  C10  C11   109.59  3.000
 EUD  H101  C10  C11   109.48  3.000
 EUD  H102  C10  C8    109.31  3.000
 EUD  H101  C10  C8    108.18  3.000
 EUD  C11   C10  C8    113.78  3.000
 EUD  H112  C11  H111  105.25  3.000
 EUD  H112  C11  C12   107.83  3.000
 EUD  H111  C11  C12   110.97  3.000
 EUD  H112  C11  C10   109.58  3.000
 EUD  H111  C11  C10   110.16  3.000
 EUD  C12   C11  C10   112.74  3.000
 EUD  H121  C12  C13   105.19  3.000
 EUD  H121  C12  C11   107.99  3.000
 EUD  C13   C12  C11   115.27  3.000
 EUD  H121  C12  C1    106.77  3.000
 EUD  C13   C12  C1    112.22  3.000
 EUD  C11   C12  C1    108.92  3.000
 EUD  C15   C13  C14   119.97  3.000
 EUD  C15   C13  C12   124.26  3.000
 EUD  C14   C13  C12   115.70  3.000
 EUD  H143  C14  H142  106.51  3.000
 EUD  H143  C14  H141  107.54  3.000
 EUD  H142  C14  H141  108.17  3.000
 EUD  H143  C14  C13   111.51  3.000
 EUD  H142  C14  C13   111.30  3.000
 EUD  H141  C14  C13   111.58  3.000
 EUD  H152  C15  H151  115.92  3.000
 EUD  H152  C15  C13   120.96  3.000
 EUD  H151  C15  C13   123.12  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
 EUD  Var_01  C7    C6   C5   C3     53.00  30.0  1
 EUD  Var_02  C8    C7   C6   C5    -54.38  30.0  1
 EUD  Var_03  C12   C11  C10  C8     53.78  30.0  1
 EUD  Var_04  H151  C15  C13  C12    -3.41   0.0  2
 EUD  Var_05  H141  C14  C13  C12  -168.14  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
 EUD  chir_01  C2   C1   C3   C8   negativ
 EUD  chir_02  C3   C5   C4   C2   negativ
 EUD  chir_03  C8   C10  C7   C2   negativ
 EUD  chir_04  C12  C1   C11  C13  positiv

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
 EUD  plan-1  C12   0.020
 EUD  plan-1  C13   0.020
 EUD  plan-1  C14   0.020
 EUD  plan-1  C15   0.020
 EUD  plan-1  H151  0.020
 EUD  plan-1  H152  0.020

