# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 20:29:31 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2-azanyl-2-adamantyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1(CO)C2CC3CC(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
 OFQ  OFQ  (2-azanyl-2-adamantyl)methanol  ligand  32  13  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OFQ
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
 OFQ  C1   C  CR6   0   0.077  -0.9799  -0.3699   0.2107
 OFQ  C2   C  CR16  0  -0.231  -0.3047   0.0231  -1.1305
 OFQ  C3   C  C     0  -0.442   0.2959   1.4326  -1.0504
 OFQ  C4   C  CR16  0  -0.235   1.3531   1.4861   0.0555
 OFQ  C5   C  CH2   0  -0.425   2.4715   0.4925  -0.2685
 OFQ  C8   C  CH2   0  -0.442   1.2419  -1.2823   0.9902
 OFQ  C9   C  CR16  0  -0.223   0.1078  -0.2979   1.3055
 OFQ  C10  C  C     0  -0.440   0.7194   1.1064   1.3961
 OFQ  C6   C  CH1   0  -0.233   1.8886  -0.9197  -0.3504
 OFQ  C7   C  CH2   0  -0.442   0.8316  -0.9557  -1.4563
 OFQ  N    N  NH2   0  -0.815  -1.5568  -1.7148   0.2052
 OFQ  C    C  CH2   0  -0.132  -2.1322   0.5684   0.5695
 OFQ  O    O  OH1   0  -0.676  -3.1217   0.5002  -0.4363
 OFQ  H1   H  HCR6  0   0.220  -1.0496  -0.0128  -1.9313
 OFQ  H2   H  H     0   0.223   0.7519   1.6853  -2.0134
 OFQ  H3   H  H     0   0.230  -0.4790   2.1846  -0.8790
 OFQ  H4   H  HCR6  0   0.221   1.7676   2.4971   0.1184
 OFQ  H5   H  HCH2  0   0.219   2.9462   0.7574  -1.2191
 OFQ  H6   H  HCH2  0   0.220   3.2528   0.5386   0.4976
 OFQ  H7   H  HCH2  0   0.228   1.9871  -1.2367   1.7906
 OFQ  H8   H  HCH2  0   0.224   0.8811  -2.3149   0.9780
 OFQ  H9   H  HCR6  0   0.218  -0.3465  -0.5660   2.2657
 OFQ  H10  H  H     0   0.226   1.4804   1.1142   2.1838
 OFQ  H11  H  H     0   0.229  -0.0256   1.8482   1.6938
 OFQ  H12  H  HCH1  0   0.221   2.6843  -1.6359  -0.5777
 OFQ  H13  H  HCH2  0   0.219   0.4533  -1.9726  -1.5999
 OFQ  H14  H  HCH2  0   0.227   1.2838  -0.6710  -2.4117
 OFQ  H15  H  HNH2  0   0.338  -2.3143  -1.7527  -0.4669
 OFQ  H17  H  HNH2  0   0.342  -0.8803  -2.3958  -0.1114
 OFQ  H18  H  HCH2  0   0.200  -2.5303   0.2510   1.5433
 OFQ  H19  H  HCH2  0   0.197  -1.7772   1.5949   0.6908
 OFQ  H20  H  HOH1  0   0.455  -3.8771   1.0202  -0.1492

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
 OFQ  O    C    single  1.413  0.020  1.413
 OFQ  C    C1   single  1.529  0.020  1.529
 OFQ  C2   C3   single  1.534  0.020  1.534
 OFQ  C2   C1   single  1.552  0.020  1.552
 OFQ  C2   C7   single  1.535  0.020  1.535
 OFQ  N    C1   single  1.463  0.020  1.463
 OFQ  C3   C4   single  1.531  0.020  1.531
 OFQ  C1   C9   single  1.545  0.020  1.545
 OFQ  C7   C6   single  1.530  0.020  1.530
 OFQ  C4   C10  single  1.531  0.020  1.531
 OFQ  C4   C5   single  1.531  0.020  1.531
 OFQ  C9   C10  single  1.534  0.020  1.534
 OFQ  C9   C8   single  1.534  0.020  1.534
 OFQ  C6   C5   single  1.530  0.020  1.530
 OFQ  C6   C8   single  1.532  0.020  1.532
 OFQ  C2   H1   single  0.970  0.020  1.090
 OFQ  C3   H2   single  0.970  0.020  1.090
 OFQ  C3   H3   single  0.970  0.020  1.090
 OFQ  C4   H4   single  0.970  0.020  1.090
 OFQ  C5   H5   single  0.970  0.020  1.090
 OFQ  C5   H6   single  0.970  0.020  1.090
 OFQ  C8   H7   single  0.970  0.020  1.090
 OFQ  C8   H8   single  0.970  0.020  1.090
 OFQ  C9   H9   single  0.970  0.020  1.090
 OFQ  C10  H10  single  0.970  0.020  1.090
 OFQ  C10  H11  single  0.970  0.020  1.090
 OFQ  C6   H12  single  0.970  0.020  1.090
 OFQ  C7   H13  single  0.970  0.020  1.090
 OFQ  C7   H14  single  0.970  0.020  1.090
 OFQ  N    H15  single  0.890  0.020  1.040
 OFQ  N    H17  single  0.890  0.020  1.040
 OFQ  C    H18  single  0.970  0.020  1.090
 OFQ  C    H19  single  0.970  0.020  1.090
 OFQ  O    H20  single  0.850  0.020  0.980

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
 OFQ  C    C1   N    105.53  3.000
 OFQ  N    C1   C9   108.85  3.000
 OFQ  C    C1   C9   109.62  3.000
 OFQ  C9   C1   C2   107.11  3.000
 OFQ  N    C1   C2   113.64  3.000
 OFQ  C    C1   C2   112.04  3.000
 OFQ  H1   C2   C7   109.13  3.000
 OFQ  H1   C2   C3   109.56  3.000
 OFQ  C7   C2   C3   107.89  3.000
 OFQ  H1   C2   C1   109.14  3.000
 OFQ  C7   C2   C1   110.12  3.000
 OFQ  C3   C2   C1   110.96  3.000
 OFQ  H3   C3   H2   105.91  3.000
 OFQ  H3   C3   C4   110.62  3.000
 OFQ  H2   C3   C4   109.85  3.000
 OFQ  H3   C3   C2   111.26  3.000
 OFQ  H2   C3   C2   109.21  3.000
 OFQ  C4   C3   C2   109.89  3.000
 OFQ  H4   C4   C10  109.61  3.000
 OFQ  H4   C4   C5   109.58  3.000
 OFQ  C10  C4   C5   109.07  3.000
 OFQ  H4   C4   C3   109.60  3.000
 OFQ  C5   C4   C3   109.21  3.000
 OFQ  C10  C4   C3   109.76  3.000
 OFQ  H6   C5   H5   106.72  3.000
 OFQ  H6   C5   C6   110.37  3.000
 OFQ  H5   C5   C6   110.00  3.000
 OFQ  H6   C5   C4   110.23  3.000
 OFQ  H5   C5   C4   110.08  3.000
 OFQ  C6   C5   C4   109.40  3.000
 OFQ  H8   C8   H7   105.79  3.000
 OFQ  H8   C8   C6   110.66  3.000
 OFQ  H7   C8   C6   110.03  3.000
 OFQ  H8   C8   C9   111.36  3.000
 OFQ  H7   C8   C9   109.04  3.000
 OFQ  C6   C8   C9   109.88  3.000
 OFQ  H9   C9   C10  109.72  3.000
 OFQ  H9   C9   C8   109.25  3.000
 OFQ  C10  C9   C8   107.74  3.000
 OFQ  H9   C9   C1   108.53  3.000
 OFQ  C8   C9   C1   110.17  3.000
 OFQ  C10  C9   C1   111.42  3.000
 OFQ  H11  C10  H10  105.84  3.000
 OFQ  H11  C10  C9   111.45  3.000
 OFQ  H10  C10  C9   109.03  3.000
 OFQ  H11  C10  C4   110.63  3.000
 OFQ  H10  C10  C4   109.91  3.000
 OFQ  C9   C10  C4   109.90  3.000
 OFQ  H12  C6   C7   109.68  3.000
 OFQ  H12  C6   C8   109.50  3.000
 OFQ  C7   C6   C8   109.59  3.000
 OFQ  H12  C6   C5   109.76  3.000
 OFQ  C8   C6   C5   109.42  3.000
 OFQ  C7   C6   C5   108.88  3.000
 OFQ  H14  C7   H13  105.66  3.000
 OFQ  H14  C7   C6   109.83  3.000
 OFQ  H13  C7   C6   110.82  3.000
 OFQ  H14  C7   C2   108.98  3.000
 OFQ  H13  C7   C2   111.38  3.000
 OFQ  C6   C7   C2   110.06  3.000
 OFQ  H17  N    H15  105.51  3.000
 OFQ  H17  N    C1   110.89  3.000
 OFQ  H15  N    C1   109.36  3.000
 OFQ  H19  C    H18  106.90  3.000
 OFQ  H19  C    O    110.60  3.000
 OFQ  H18  C    O    111.30  3.000
 OFQ  H19  C    C1   110.96  3.000
 OFQ  H18  C    C1   107.69  3.000
 OFQ  O    C    C1   109.35  3.000
 OFQ  H20  O    C    108.17  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
 OFQ  chir_01  C1  C2  N    C9  negativ
 OFQ  chir_02  C2  C3  C1   C7  positiv
 OFQ  chir_03  C4  C5  C10  C3  positiv
 OFQ  chir_04  C9  C8  C10  C1  negativ
 OFQ  chir_05  C6  C8  C5   C7  positiv

