# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:47:48 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C12CC3CC(CC(C3)C1)C2
#
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
 EU7  EU7  (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine  ligand  34  13  .  2021-08-08  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EU7
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
 EU7  CA    C  CH3   0  -0.685   2.9342   1.2292  -0.1192
 EU7  CB    C  CH1   0  -0.041   2.2112  -0.0017   0.4161
 EU7  NC    N  NH2   0  -0.806   2.8372  -1.1775  -0.1837
 EU7  CD    C  CT    0  -0.068   0.6865   0.0023   0.1648
 EU7  CE1   C  CH2   0  -0.420   0.0607  -1.2774   0.7498
 EU7  CE2   C  CH2   0  -0.414   0.0403   1.2060   0.8694
 EU7  CE3   C  CH2   0  -0.407   0.3308   0.0687  -1.3263
 EU7  CF1   C  CH1   0  -0.242  -1.4592  -1.2834   0.5696
 EU7  CF2   C  CH1   0  -0.242  -1.4788   1.2043   0.6830
 EU7  CF3   C  CH1   0  -0.241  -1.1903   0.0600  -1.5176
 EU7  CG1   C  CH2   0  -0.416  -2.0698  -0.0740   1.2761
 EU7  CG2   C  CH2   0  -0.417  -1.7995   1.2724  -0.8114
 EU7  CG3   C  CH2   0  -0.417  -1.7784  -1.2216  -0.9254
 EU7  HA3   H  HCH3  0   0.222   2.8442   1.3094  -1.2034
 EU7  HA2   H  HCH3  0   0.229   2.5638   2.1532   0.3217
 EU7  HA1   H  HCH3  0   0.228   3.9991   1.1682   0.1159
 EU7  HB    H  HCH1  0   0.187   2.3321   0.0050   1.5132
 EU7  HNC2  H  HNH2  0   0.341   3.8387  -1.1240  -0.0408
 EU7  HNC3  H  HNH2  0   0.344   2.5458  -2.0163   0.3009
 EU7  HE12  H  HCH2  0   0.219   0.4685  -2.1616   0.2496
 EU7  HE11  H  HCH2  0   0.216   0.3162  -1.3662   1.8126
 EU7  HE22  H  HCH2  0   0.214   0.2895   1.1903   1.9373
 EU7  HE21  H  HCH2  0   0.223   0.4430   2.1406   0.4675
 EU7  HE32  H  HCH2  0   0.217   0.7411   0.9802  -1.7739
 EU7  HE31  H  HCH2  0   0.218   0.7808  -0.7779  -1.8532
 EU7  HF1   H  HCH1  0   0.218  -1.8679  -2.2050   0.9956
 EU7  HF2   H  HCH1  0   0.218  -1.9027   2.0770   1.1897
 EU7  HF3   H  HCH1  0   0.217  -1.4168   0.1075  -2.5875
 EU7  HG12  H  HCH2  0   0.218  -3.1587  -0.0776   1.1603
 EU7  HG11  H  HCH2  0   0.218  -1.8664  -0.1212   2.3509
 EU7  HG22  H  HCH2  0   0.218  -2.8835   1.3001  -0.9655
 EU7  HG21  H  HCH2  0   0.217  -1.3967   2.1972  -1.2391
 EU7  HG32  H  HCH2  0   0.217  -1.3581  -2.0967  -1.4332
 EU7  HG31  H  HCH2  0   0.218  -2.8615  -1.2536  -1.0846

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
 EU7  CA   CB    single  1.525  0.020  1.525
 EU7  CB   NC    single  1.461  0.020  1.461
 EU7  CB   CD    single  1.545  0.020  1.545
 EU7  CD   CE1   single  1.540  0.020  1.540
 EU7  CD   CE2   single  1.537  0.020  1.537
 EU7  CD   CE3   single  1.534  0.020  1.534
 EU7  CE1  CF1   single  1.531  0.020  1.531
 EU7  CE2  CF2   single  1.531  0.020  1.531
 EU7  CE3  CF3   single  1.533  0.020  1.533
 EU7  CF1  CG1   single  1.528  0.020  1.528
 EU7  CF1  CG3   single  1.530  0.020  1.530
 EU7  CF2  CG1   single  1.528  0.020  1.528
 EU7  CF2  CG2   single  1.530  0.020  1.530
 EU7  CF3  CG2   single  1.530  0.020  1.530
 EU7  CF3  CG3   single  1.529  0.020  1.529
 EU7  CA   HA3   single  0.970  0.020  1.090
 EU7  CA   HA2   single  0.970  0.020  1.090
 EU7  CA   HA1   single  0.970  0.020  1.090
 EU7  CB   HB    single  0.970  0.020  1.090
 EU7  NC   HNC2  single  0.890  0.020  1.040
 EU7  NC   HNC3  single  0.890  0.020  1.040
 EU7  CE1  HE12  single  0.970  0.020  1.090
 EU7  CE1  HE11  single  0.970  0.020  1.090
 EU7  CE2  HE22  single  0.970  0.020  1.090
 EU7  CE2  HE21  single  0.970  0.020  1.090
 EU7  CE3  HE32  single  0.970  0.020  1.090
 EU7  CE3  HE31  single  0.970  0.020  1.090
 EU7  CF1  HF1   single  0.970  0.020  1.090
 EU7  CF2  HF2   single  0.970  0.020  1.090
 EU7  CF3  HF3   single  0.970  0.020  1.090
 EU7  CG1  HG12  single  0.970  0.020  1.090
 EU7  CG1  HG11  single  0.970  0.020  1.090
 EU7  CG2  HG22  single  0.970  0.020  1.090
 EU7  CG2  HG21  single  0.970  0.020  1.090
 EU7  CG3  HG32  single  0.970  0.020  1.090
 EU7  CG3  HG31  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
 EU7  HA1   CA   HA2   106.98  3.000
 EU7  HA1   CA   HA3   107.37  3.000
 EU7  HA2   CA   HA3   108.18  3.000
 EU7  HA1   CA   CB    109.98  3.000
 EU7  HA2   CA   CB    112.44  3.000
 EU7  HA3   CA   CB    111.66  3.000
 EU7  HB    CB   CD    105.65  3.000
 EU7  HB    CB   NC    111.47  3.000
 EU7  CD    CB   NC    110.99  3.000
 EU7  HB    CB   CA    106.99  3.000
 EU7  CD    CB   CA    114.13  3.000
 EU7  NC    CB   CA    107.60  3.000
 EU7  HNC3  NC   HNC2  105.13  3.000
 EU7  HNC3  NC   CB    110.32  3.000
 EU7  HNC2  NC   CB    108.86  3.000
 EU7  CE3   CD   CE2   108.31  3.000
 EU7  CE3   CD   CE1   108.12  3.000
 EU7  CE2   CD   CE1   107.80  3.000
 EU7  CE3   CD   CB    112.76  3.000
 EU7  CE2   CD   CB    110.01  3.000
 EU7  CE1   CD   CB    109.70  3.000
 EU7  HE11  CE1  HE12  106.89  3.000
 EU7  HE11  CE1  CF1   110.20  3.000
 EU7  HE12  CE1  CF1   108.24  3.000
 EU7  HE11  CE1  CD    109.92  3.000
 EU7  HE12  CE1  CD    110.25  3.000
 EU7  CF1   CE1  CD    111.23  3.000
 EU7  HE21  CE2  HE22  106.64  3.000
 EU7  HE21  CE2  CF2   108.75  3.000
 EU7  HE22  CE2  CF2   110.13  3.000
 EU7  HE21  CE2  CD    110.23  3.000
 EU7  HE22  CE2  CD    109.86  3.000
 EU7  CF2   CE2  CD    111.13  3.000
 EU7  HE31  CE3  HE32  107.05  3.000
 EU7  HE31  CE3  CF3   110.10  3.000
 EU7  HE32  CE3  CF3   108.99  3.000
 EU7  HE31  CE3  CD    109.83  3.000
 EU7  HE32  CE3  CD    110.26  3.000
 EU7  CF3   CE3  CD    110.55  3.000
 EU7  HF1   CF1  CG3   109.66  3.000
 EU7  HF1   CF1  CG1   109.71  3.000
 EU7  CG3   CF1  CG1   109.66  3.000
 EU7  HF1   CF1  CE1   109.16  3.000
 EU7  CG3   CF1  CE1   108.79  3.000
 EU7  CG1   CF1  CE1   109.83  3.000
 EU7  HF2   CF2  CG2   109.61  3.000
 EU7  HF2   CF2  CG1   109.72  3.000
 EU7  CG2   CF2  CG1   109.59  3.000
 EU7  HF2   CF2  CE2   109.09  3.000
 EU7  CG2   CF2  CE2   109.08  3.000
 EU7  CG1   CF2  CE2   109.73  3.000
 EU7  HF3   CF3  CG3   109.59  3.000
 EU7  HF3   CF3  CG2   109.54  3.000
 EU7  CG3   CF3  CG2   109.41  3.000
 EU7  HF3   CF3  CE3   109.08  3.000
 EU7  CG3   CF3  CE3   109.75  3.000
 EU7  CG2   CF3  CE3   109.46  3.000
 EU7  HG11  CG1  HG12  106.76  3.000
 EU7  HG11  CG1  CF2   110.20  3.000
 EU7  HG12  CG1  CF2   110.26  3.000
 EU7  HG11  CG1  CF1   110.21  3.000
 EU7  HG12  CG1  CF1   110.24  3.000
 EU7  CF2   CG1  CF1   109.15  3.000
 EU7  HG21  CG2  HG22  106.71  3.000
 EU7  HG21  CG2  CF3   110.02  3.000
 EU7  HG22  CG2  CF3   110.44  3.000
 EU7  HG21  CG2  CF2   109.99  3.000
 EU7  HG22  CG2  CF2   110.24  3.000
 EU7  CF3   CG2  CF2   109.40  3.000
 EU7  HG31  CG3  HG32  106.78  3.000
 EU7  HG31  CG3  CF3   110.40  3.000
 EU7  HG32  CG3  CF3   110.03  3.000
 EU7  HG31  CG3  CF1   110.31  3.000
 EU7  HG32  CG3  CF1   109.91  3.000
 EU7  CF3   CG3  CF1   109.39  3.000

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
 EU7  chir_01  CB   CA   NC   CD   positiv
 EU7  chir_02  CD   CE1  CE2  CE3  positiv
 EU7  chir_03  CF1  CE1  CG1  CG3  negativ
 EU7  chir_04  CF2  CE2  CG1  CG2  positiv
 EU7  chir_05  CF3  CE3  CG2  CG3  positiv

