# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 18:51:49 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (5~{S},7~{R})-3-azanyladamantan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC12C[C@@H]3C[C@H](C1)CC(O)(C3)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
 LOW  LOW  (5~{S},7~{R})-3-azanyladamantan-1-ol  ligand  29  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LOW
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
 LOW  C7   C  CR16  0  -0.259   0.0204  -1.1906  -1.2742
 LOW  C1   C  CH2   0  -0.430   0.0151   1.4446   0.0157
 LOW  C8   C  C     0  -0.453  -1.2261  -0.3022  -1.2616
 LOW  C3   C  CH2   0  -0.413   1.2642  -0.3323   1.2337
 LOW  C2   C  CT    0   0.081   1.2801   0.5806   0.0047
 LOW  C4   C  CR16  0  -0.260   0.0214  -1.2243   1.2189
 LOW  C5   C  C     0  -0.452  -1.2274  -0.3390   1.2291
 LOW  C6   C  C     0  -0.419   0.0216  -2.0930  -0.0398
 LOW  C9   C  CH2   0  -0.420   1.2643  -0.3006  -1.2539
 LOW  N    N  NH2   0  -0.801   2.4413   1.4589   0.0794
 LOW  C    C  CR6   0   0.244  -1.2356   0.5698  -0.0030
 LOW  O    O  OH1   0  -0.687  -2.3509   1.4437   0.0090
 LOW  H1   H  HCR6  0   0.229   0.0208  -1.8032  -2.1804
 LOW  H2   H  HCH2  0   0.229   0.0147   2.0775   0.9095
 LOW  H3   H  HCH2  0   0.226   0.0150   2.1074  -0.8578
 LOW  H4   H  H     0   0.228  -1.2458   0.3356  -2.1521
 LOW  H5   H  H     0   0.225  -2.1320  -0.9201  -1.2881
 LOW  H6   H  HCH2  0   0.224   2.1715  -0.9476   1.2442
 LOW  H7   H  HCH2  0   0.225   1.2822   0.2788   2.1423
 LOW  H8   H  HCR6  0   0.230   0.0209  -1.8622   2.1072
 LOW  H9   H  H     0   0.225  -2.1316  -0.9599   1.2348
 LOW  H10  H  H     0   0.229  -1.2511   0.2725   2.1376
 LOW  H11  H  H     0   0.225  -0.8577  -2.7443  -0.0474
 LOW  H12  H  H     0   0.226   0.9028  -2.7413  -0.0494
 LOW  H13  H  HCH2  0   0.222   2.1720  -0.9146  -1.2763
 LOW  H14  H  HCH2  0   0.221   1.2884   0.3359  -2.1464
 LOW  H15  H  HNH2  0   0.335   3.2851   0.8961   0.0473
 LOW  H16  H  HNH2  0   0.335   2.4737   2.0370  -0.7540
 LOW  H18  H  HOH1  0   0.438  -3.1499   0.9055   0.0043

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
 LOW  C9  C7   single  1.530  0.020  1.530
 LOW  C9  C2   single  1.536  0.020  1.536
 LOW  N   C2   single  1.458  0.020  1.458
 LOW  C7  C8   single  1.531  0.020  1.531
 LOW  C7  C6   single  1.529  0.020  1.529
 LOW  C8  C    single  1.531  0.020  1.531
 LOW  C2  C1   single  1.532  0.020  1.532
 LOW  C2  C3   single  1.531  0.020  1.531
 LOW  C1  C    single  1.526  0.020  1.526
 LOW  C   O    single  1.417  0.020  1.417
 LOW  C   C5   single  1.531  0.020  1.531
 LOW  C6  C4   single  1.529  0.020  1.529
 LOW  C3  C4   single  1.530  0.020  1.530
 LOW  C4  C5   single  1.531  0.020  1.531
 LOW  C7  H1   single  0.970  0.020  1.090
 LOW  C1  H2   single  0.970  0.020  1.090
 LOW  C1  H3   single  0.970  0.020  1.090
 LOW  C8  H4   single  0.970  0.020  1.090
 LOW  C8  H5   single  0.970  0.020  1.090
 LOW  C3  H6   single  0.970  0.020  1.090
 LOW  C3  H7   single  0.970  0.020  1.090
 LOW  C4  H8   single  0.970  0.020  1.090
 LOW  C5  H9   single  0.970  0.020  1.090
 LOW  C5  H10  single  0.970  0.020  1.090
 LOW  C6  H11  single  0.970  0.020  1.090
 LOW  C6  H12  single  0.970  0.020  1.090
 LOW  C9  H13  single  0.970  0.020  1.090
 LOW  C9  H14  single  0.970  0.020  1.090
 LOW  N   H15  single  0.890  0.020  1.040
 LOW  N   H16  single  0.890  0.020  1.040
 LOW  O   H18  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
 LOW  H1   C7  C9   109.67  3.000
 LOW  H1   C7  C6   109.77  3.000
 LOW  C9   C7  C6   109.39  3.000
 LOW  H1   C7  C8   109.40  3.000
 LOW  C6   C7  C8   109.66  3.000
 LOW  C9   C7  C8   108.93  3.000
 LOW  H3   C1  H2   107.51  3.000
 LOW  H3   C1  C    109.67  3.000
 LOW  H2   C1  C    109.94  3.000
 LOW  H3   C1  C2   109.59  3.000
 LOW  H2   C1  C2   109.39  3.000
 LOW  C    C1  C2   110.69  3.000
 LOW  H5   C8  H4   107.06  3.000
 LOW  H5   C8  C    109.60  3.000
 LOW  H4   C8  C    109.66  3.000
 LOW  H5   C8  C7   110.21  3.000
 LOW  H4   C8  C7   110.24  3.000
 LOW  C    C8  C7   110.02  3.000
 LOW  H7   C3  H6   106.95  3.000
 LOW  H7   C3  C4   110.29  3.000
 LOW  H6   C3  C4   110.19  3.000
 LOW  H7   C3  C2   109.46  3.000
 LOW  H6   C3  C2   109.50  3.000
 LOW  C4   C3  C2   110.38  3.000
 LOW  N    C2  C9   113.31  3.000
 LOW  N    C2  C3   109.04  3.000
 LOW  C9   C2  C3   108.39  3.000
 LOW  C3   C2  C1   108.78  3.000
 LOW  N    C2  C1   108.52  3.000
 LOW  C9   C2  C1   108.72  3.000
 LOW  H8   C4  C6   109.70  3.000
 LOW  H8   C4  C5   109.36  3.000
 LOW  C6   C4  C5   109.52  3.000
 LOW  H8   C4  C3   109.43  3.000
 LOW  C5   C4  C3   108.99  3.000
 LOW  C6   C4  C3   109.82  3.000
 LOW  H10  C5  H9   107.09  3.000
 LOW  H10  C5  C    109.63  3.000
 LOW  H9   C5  C    109.61  3.000
 LOW  H10  C5  C4   110.25  3.000
 LOW  H9   C5  C4   110.19  3.000
 LOW  C    C5  C4   110.02  3.000
 LOW  H12  C6  H11  107.13  3.000
 LOW  H12  C6  C4   110.11  3.000
 LOW  H11  C6  C4   110.10  3.000
 LOW  H12  C6  C7   110.08  3.000
 LOW  H11  C6  C7   110.19  3.000
 LOW  C4   C6  C7   109.22  3.000
 LOW  H14  C9  H13  106.88  3.000
 LOW  H14  C9  C2   109.49  3.000
 LOW  H13  C9  C2   109.24  3.000
 LOW  H14  C9  C7   110.17  3.000
 LOW  H13  C9  C7   110.32  3.000
 LOW  C2   C9  C7   110.67  3.000
 LOW  H16  N   H15  105.27  3.000
 LOW  H16  N   C2   109.06  3.000
 LOW  H15  N   C2   109.06  3.000
 LOW  O    C   C5   111.32  3.000
 LOW  C5   C   C8   108.87  3.000
 LOW  O    C   C8   111.29  3.000
 LOW  C5   C   C1   109.02  3.000
 LOW  O    C   C1   106.94  3.000
 LOW  C8   C   C1   109.35  3.000
 LOW  H18  O   C    107.95  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
 LOW  chir_01  C7  C9  C8  C6  positiv
 LOW  chir_02  C2  C9  C1  C3  negativ
 LOW  chir_03  C4  C6  C3  C5  negativ
 LOW  chir_04  C   C5  C1  C8  negativ

