# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:00:11 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC12CC3CC(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
 308  308  (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine  ligand  28  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_308
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
 308  N1    N  NH2   0  -0.803   2.7009  -0.0246  -0.1100
 308  C10   C  C     0   0.091   1.2452  -0.0084  -0.0272
 308  C7    C  C     0  -0.410   0.6931  -1.2714  -0.6946
 308  C1    C  CR16  0  -0.249  -0.8376  -1.2620  -0.6769
 308  C8    C  C     0  -0.419   0.7224   0.0451   1.4178
 308  C5    C  CR16  0  -0.249  -0.8080   0.0580   1.4444
 308  C6    C  CH2   0  -0.418  -1.3319  -1.2118   0.7706
 308  C4    C  C     0  -0.418  -1.3108   1.2882   0.6866
 308  C9    C  C     0  -0.410   0.7154   1.2156  -0.7801
 308  C3    C  C     0  -0.250  -0.8152   1.2350  -0.7606
 308  C2    C  C     0  -0.417  -1.3473  -0.0327  -1.4321
 308  HN1   H  HNH2  0   0.333   3.0700   0.7978   0.3562
 308  HN1A  H  HNH2  0   0.333   3.0549  -0.8136   0.4215
 308  H7    H  H     0   0.220   1.0608  -1.3339  -1.7243
 308  H7A   H  H     0   0.217   1.0685  -2.1572  -0.1684
 308  H1    H  HCR6  0   0.222  -1.2097  -2.1706  -1.1600
 308  H8    H  H     0   0.215   1.1035  -0.8202   1.9735
 308  H8A   H  H     0   0.216   1.1167   0.9402   1.9138
 308  H5    H  HCR6  0   0.220  -1.1551   0.0960   2.4815
 308  H6    H  HCH2  0   0.221  -2.4263  -1.2336   0.7993
 308  H6A   H  HCH2  0   0.219  -0.9846  -2.0961   1.3157
 308  H4    H  H     0   0.220  -2.4048   1.3287   0.7108
 308  H4A   H  H     0   0.220  -0.9524   2.2018   1.1734
 308  H9    H  H     0   0.217   1.1093   2.1291  -0.3189
 308  H9A   H  H     0   0.220   1.0812   1.1966  -1.8121
 308  H3    H  H     0   0.222  -1.1727   2.1161  -1.3020
 308  H2    H  H     0   0.220  -1.0252  -0.0715  -2.4775
 308  H2A   H  H     0   0.220  -2.4421  -0.0233  -1.4391

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
 308  N1   C10   single  1.458  0.020  1.458
 308  C10  C7    single  1.531  0.020  1.531
 308  C10  C8    single  1.538  0.020  1.538
 308  C10  C9    single  1.532  0.020  1.532
 308  C7   C1    single  1.531  0.020  1.531
 308  C1   C6    single  1.530  0.020  1.530
 308  C1   C2    single  1.530  0.020  1.530
 308  C8   C5    single  1.531  0.020  1.531
 308  C5   C6    single  1.530  0.020  1.530
 308  C5   C4    single  1.530  0.020  1.530
 308  C4   C3    single  1.531  0.020  1.531
 308  C9   C3    single  1.531  0.020  1.531
 308  C3   C2    single  1.530  0.020  1.530
 308  N1   HN1   single  0.890  0.020  1.040
 308  N1   HN1A  single  0.890  0.020  1.040
 308  C7   H7    single  0.970  0.020  1.090
 308  C7   H7A   single  0.970  0.020  1.090
 308  C1   H1    single  0.970  0.020  1.090
 308  C8   H8    single  0.970  0.020  1.090
 308  C8   H8A   single  0.970  0.020  1.090
 308  C5   H5    single  0.970  0.020  1.090
 308  C6   H6    single  0.970  0.020  1.090
 308  C6   H6A   single  0.970  0.020  1.090
 308  C4   H4    single  0.970  0.020  1.090
 308  C4   H4A   single  0.970  0.020  1.090
 308  C9   H9    single  0.970  0.020  1.090
 308  C9   H9A   single  0.970  0.020  1.090
 308  C3   H3    single  0.970  0.020  1.090
 308  C2   H2    single  0.970  0.020  1.090
 308  C2   H2A   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
 308  HN1A  N1   HN1  105.22  3.000
 308  HN1A  N1   C10  109.09  3.000
 308  HN1   N1   C10  109.14  3.000
 308  C9    C10  C8   108.46  3.000
 308  C9    C10  C7   108.67  3.000
 308  C8    C10  C7   108.40  3.000
 308  C9    C10  N1   109.04  3.000
 308  C8    C10  N1   113.16  3.000
 308  C7    C10  N1   109.02  3.000
 308  H7A   C7   H7   106.87  3.000
 308  H7A   C7   C1   109.98  3.000
 308  H7    C7   C1   110.30  3.000
 308  H7A   C7   C10  109.49  3.000
 308  H7    C7   C10  109.62  3.000
 308  C1    C7   C10  110.51  3.000
 308  H1    C1   C2   109.62  3.000
 308  H1    C1   C6   109.57  3.000
 308  C2    C1   C6   109.44  3.000
 308  H1    C1   C7   109.26  3.000
 308  C2    C1   C7   109.41  3.000
 308  C6    C1   C7   109.52  3.000
 308  H8A   C8   H8   106.85  3.000
 308  H8A   C8   C5   110.17  3.000
 308  H8    C8   C5   110.20  3.000
 308  H8A   C8   C10  109.34  3.000
 308  H8    C8   C10  109.30  3.000
 308  C5    C8   C10  110.89  3.000
 308  H5    C5   C4   109.71  3.000
 308  H5    C5   C6   109.73  3.000
 308  C4    C5   C6   109.68  3.000
 308  H5    C5   C8   109.51  3.000
 308  C4    C5   C8   109.07  3.000
 308  C6    C5   C8   109.13  3.000
 308  H6A   C6   H6   106.73  3.000
 308  H6A   C6   C5   110.01  3.000
 308  H6    C6   C5   110.32  3.000
 308  H6A   C6   C1   109.98  3.000
 308  H6    C6   C1   110.30  3.000
 308  C5    C6   C1   109.46  3.000
 308  H4A   C4   H4   106.63  3.000
 308  H4A   C4   C3   110.07  3.000
 308  H4    C4   C3   110.22  3.000
 308  H4A   C4   C5   110.06  3.000
 308  H4    C4   C5   110.32  3.000
 308  C3    C4   C5   109.51  3.000
 308  H9A   C9   H9   106.91  3.000
 308  H9A   C9   C3   110.26  3.000
 308  H9    C9   C3   110.07  3.000
 308  H9A   C9   C10  109.51  3.000
 308  H9    C9   C10  109.56  3.000
 308  C3    C9   C10  110.47  3.000
 308  H3    C3   C2   109.66  3.000
 308  H3    C3   C9   109.30  3.000
 308  C2    C3   C9   109.37  3.000
 308  H3    C3   C4   109.51  3.000
 308  C2    C3   C4   109.34  3.000
 308  C9    C3   C4   109.65  3.000
 308  H2A   C2   H2   106.76  3.000
 308  H2A   C2   C3   110.09  3.000
 308  H2    C2   C3   110.25  3.000
 308  H2A   C2   C1   110.07  3.000
 308  H2    C2   C1   110.17  3.000
 308  C3    C2   C1   109.46  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
 308  chir_01  C10  C7  C8  C9  positiv
 308  chir_02  C1   C7  C6  C2  negativ
 308  chir_03  C5   C4  C6  C8  negativ
 308  chir_04  C3   C4  C9  C2  negativ

