# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:55:58 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (1r,3r,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C2CC3CC(C2)CC1C3
#
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
 ADO  ADO  (1r,3r,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-2-one  ligand  25  11  .  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_ADO
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
 ADO  C1    C  CR16  0  -0.374   1.2317   0.0246  -0.5990
 ADO  C2    C  CR6   0   0.447  -0.0172   0.0043  -1.4457
 ADO  C3    C  CR16  0  -0.374  -1.2799  -0.0351  -0.6205
 ADO  C4    C  CH2   0  -0.436  -1.3054   1.2094   0.2842
 ADO  C5    C  CH1   0  -0.254  -0.0685   1.2248   1.1835
 ADO  C6    C  CH2   0  -0.424  -0.0456  -0.0345   2.0522
 ADO  C7    C  CR16  0  -0.254  -0.0087  -1.2742   1.1566
 ADO  C8    C  C     0  -0.436   1.2425  -1.2397   0.2778
 ADO  C9    C  CH2   0  -0.436   1.1835   1.2678   0.3062
 ADO  C10   C  C     0  -0.436  -1.2463  -1.2977   0.2583
 ADO  O2    O  O     0  -0.408  -0.0072   0.0186  -2.6582
 ADO  H1    H  HCR6  0   0.256   2.1109   0.0532  -1.2466
 ADO  H3    H  HCR6  0   0.256  -2.1485  -0.0489  -1.2827
 ADO  H41   H  HCH2  0   0.242  -2.2199   1.1903   0.8847
 ADO  H42   H  HCH2  0   0.242  -1.3444   2.1190  -0.3227
 ADO  H5    H  HCH1  0   0.240  -0.0952   2.1130   1.8207
 ADO  H61   H  HCH2  0   0.230   0.8288  -0.0200   2.7095
 ADO  H62   H  HCH2  0   0.230  -0.9302  -0.0631   2.6952
 ADO  H7    H  HCR6  0   0.239   0.0078  -2.1762   1.7745
 ADO  H81   H  H     0   0.242   1.2906  -2.1356  -0.3485
 ADO  H82   H  H     0   0.242   2.1476  -1.2350   0.8928
 ADO  H91   H  HCH2  0   0.242   2.0867   1.2895   0.9236
 ADO  H92   H  HCH2  0   0.242   1.1917   2.1791  -0.2992
 ADO  H101  H  H     0   0.242  -1.2454  -2.1960  -0.3663
 ADO  H102  H  H     0   0.242  -2.1593  -1.3317   0.8605

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
 ADO  C1   C2    single  1.509  0.020  1.509
 ADO  C1   C8    single  1.539  0.020  1.539
 ADO  C1   C9    single  1.539  0.020  1.539
 ADO  C1   H1    single  0.970  0.020  1.090
 ADO  C2   C3    single  1.509  0.020  1.509
 ADO  C2   O2    double  1.213  0.020  1.213
 ADO  C3   C4    single  1.539  0.020  1.539
 ADO  C3   C10   single  1.539  0.020  1.539
 ADO  C3   H3    single  0.970  0.020  1.090
 ADO  C4   C5    single  1.529  0.020  1.529
 ADO  C4   H41   single  0.970  0.020  1.090
 ADO  C4   H42   single  0.970  0.020  1.090
 ADO  C5   C6    single  1.530  0.020  1.530
 ADO  C5   C9    single  1.529  0.020  1.529
 ADO  C5   H5    single  0.970  0.020  1.090
 ADO  C6   C7    single  1.530  0.020  1.530
 ADO  C6   H61   single  0.970  0.020  1.090
 ADO  C6   H62   single  0.970  0.020  1.090
 ADO  C7   C8    single  1.529  0.020  1.529
 ADO  C7   C10   single  1.529  0.020  1.529
 ADO  C7   H7    single  0.970  0.020  1.090
 ADO  C8   H81   single  0.970  0.020  1.090
 ADO  C8   H82   single  0.970  0.020  1.090
 ADO  C9   H91   single  0.970  0.020  1.090
 ADO  C9   H92   single  0.970  0.020  1.090
 ADO  C10  H101  single  0.970  0.020  1.090
 ADO  C10  H102  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
 ADO  H1    C1   C9    110.66  3.000
 ADO  H1    C1   C8    110.71  3.000
 ADO  C9    C1   C8    109.20  3.000
 ADO  H1    C1   C2    109.51  3.000
 ADO  C9    C1   C2    108.37  3.000
 ADO  C8    C1   C2    108.33  3.000
 ADO  O2    C2   C3    123.65  3.000
 ADO  O2    C2   C1    123.64  3.000
 ADO  C3    C2   C1    112.71  3.000
 ADO  H3    C3   C10   110.69  3.000
 ADO  H3    C3   C4    110.70  3.000
 ADO  C10   C3   C4    109.16  3.000
 ADO  H3    C3   C2    109.53  3.000
 ADO  C10   C3   C2    108.39  3.000
 ADO  C4    C3   C2    108.31  3.000
 ADO  H42   C4   H41   106.81  3.000
 ADO  H42   C4   C5    110.28  3.000
 ADO  H41   C4   C5    110.70  3.000
 ADO  H42   C4   C3    110.29  3.000
 ADO  H41   C4   C3    108.80  3.000
 ADO  C5    C4   C3    109.90  3.000
 ADO  H5    C5   C9    109.35  3.000
 ADO  H5    C5   C6    109.76  3.000
 ADO  C9    C5   C6    109.67  3.000
 ADO  H5    C5   C4    109.33  3.000
 ADO  C9    C5   C4    108.97  3.000
 ADO  C6    C5   C4    109.74  3.000
 ADO  H62   C6   H61   107.07  3.000
 ADO  H62   C6   C7    110.02  3.000
 ADO  H61   C6   C7    110.07  3.000
 ADO  H62   C6   C5    110.07  3.000
 ADO  H61   C6   C5    110.01  3.000
 ADO  C7    C6   C5    109.57  3.000
 ADO  H7    C7   C10   109.36  3.000
 ADO  H7    C7   C8    109.32  3.000
 ADO  C10   C7   C8    108.96  3.000
 ADO  H7    C7   C6    109.76  3.000
 ADO  C10   C7   C6    109.68  3.000
 ADO  C8    C7   C6    109.75  3.000
 ADO  H82   C8   H81   106.80  3.000
 ADO  H82   C8   C7    110.72  3.000
 ADO  H81   C8   C7    110.27  3.000
 ADO  H82   C8   C1    108.82  3.000
 ADO  H81   C8   C1    110.30  3.000
 ADO  C7    C8   C1    109.89  3.000
 ADO  H92   C9   H91   106.83  3.000
 ADO  H92   C9   C5    110.30  3.000
 ADO  H91   C9   C5    110.65  3.000
 ADO  H92   C9   C1    110.31  3.000
 ADO  H91   C9   C1    108.80  3.000
 ADO  C5    C9   C1    109.90  3.000
 ADO  H102  C10  H101  106.82  3.000
 ADO  H102  C10  C7    110.63  3.000
 ADO  H101  C10  C7    110.32  3.000
 ADO  H102  C10  C3    108.76  3.000
 ADO  H101  C10  C3    110.34  3.000
 ADO  C7    C10  C3    109.91  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
 ADO  chir_01  C1  C2   C8  C9  positiv
 ADO  chir_02  C3  C10  C4  C2  negativ
 ADO  chir_03  C5  C4   C6  C9  negativ
 ADO  chir_04  C7  C10  C8  C6  negativ

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
 ADO  plan-1  C1  0.020
 ADO  plan-1  C2  0.020
 ADO  plan-1  C3  0.020
 ADO  plan-1  O2  0.020

