# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:48:19 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@]1(C[C@@H]2CC[C@H]1C2)C(O)=O
#
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
 AUU  AUU  '(1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid'  ligand  24  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_AUU
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
 AUU  C10  C  C     0   0.540   1.6200   0.3327  -0.2111
 AUU  C04  C  CH1   0  -0.246  -0.5087  -0.3036   1.0351
 AUU  C05  C  CT    0   0.005   0.4042  -0.5879  -0.1808
 AUU  C06  C  CH1   0  -0.255  -1.8970  -0.0273  -0.7094
 AUU  C07  C  CH2   0  -0.432  -0.5572  -0.3638  -1.3767
 AUU  C08  C  CH2   0  -0.429  -1.8377  -0.8935   0.5507
 AUU  C09  C  CH2   0  -0.461  -0.8509   1.1931   1.0885
 AUU  C11  C  CH2   0  -0.436  -1.7972   1.3884  -0.1234
 AUU  N03  N  NH2   0  -0.793   0.8356  -1.9808  -0.1530
 AUU  O01  O  O     0  -0.437   1.9509   1.0511  -1.1219
 AUU  O02  O  OH1   0  -0.597   2.3357   0.2209   0.9062
 AUU  H1   H  HCH1  0   0.235  -0.1129  -0.6998   1.9711
 AUU  H2   H  HCH1  0   0.227  -2.7567  -0.1751  -1.3636
 AUU  H4   H  HCH2  0   0.243  -0.2252   0.4226  -2.0534
 AUU  H5   H  HCH2  0   0.243  -0.6296  -1.2849  -1.9582
 AUU  H6   H  HCH2  0   0.237  -1.7833  -1.9628   0.3444
 AUU  H7   H  HCH2  0   0.234  -2.6568  -0.7085   1.2499
 AUU  H9   H  HCH2  0   0.245  -1.3604   1.4162   2.0271
 AUU  H10  H  HCH2  0   0.236   0.0220   1.8475   1.0558
 AUU  H11  H  HCH2  0   0.227  -1.4068   2.1033  -0.8503
 AUU  H12  H  HCH2  0   0.234  -2.7757   1.7521   0.1953
 AUU  H13  H  HNH2  0   0.352   1.3213  -2.2175  -1.0102
 AUU  H14  H  HNH2  0   0.349   1.4842  -2.1501   0.6064
 AUU  H16  H  HOH1  0   0.480   3.1276   0.7761   0.8501

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
 AUU  C10  C05  single  1.525  0.020  1.525
 AUU  C10  O01  double  1.206  0.020  1.206
 AUU  C10  O02  single  1.332  0.020  1.332
 AUU  C04  C05  single  1.547  0.020  1.547
 AUU  C04  C09  single  1.536  0.020  1.536
 AUU  C05  C07  single  1.551  0.020  1.551
 AUU  C05  N03  single  1.458  0.020  1.458
 AUU  C06  C07  single  1.534  0.020  1.534
 AUU  C06  C11  single  1.535  0.020  1.535
 AUU  C09  C11  single  1.550  0.020  1.550
 AUU  C04  C08  single  1.533  0.020  1.533
 AUU  C04  H1   single  0.970  0.020  1.090
 AUU  C06  H2   single  0.970  0.020  1.090
 AUU  C07  H4   single  0.970  0.020  1.090
 AUU  C07  H5   single  0.970  0.020  1.090
 AUU  C08  H6   single  0.970  0.020  1.090
 AUU  C08  H7   single  0.970  0.020  1.090
 AUU  C09  H9   single  0.970  0.020  1.090
 AUU  C09  H10  single  0.970  0.020  1.090
 AUU  C11  H11  single  0.970  0.020  1.090
 AUU  C11  H12  single  0.970  0.020  1.090
 AUU  N03  H13  single  0.890  0.020  1.040
 AUU  N03  H14  single  0.890  0.020  1.040
 AUU  O02  H16  single  0.850  0.020  0.980
 AUU  C06  C08  single  1.530  0.020  1.530

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
 AUU  O02  C10  O01  122.42  3.000
 AUU  O02  C10  C05  111.17  3.000
 AUU  O01  C10  C05  126.38  3.000
 AUU  H1   C04  C09  113.88  3.000
 AUU  H1   C04  C08  116.49  3.000
 AUU  C09  C04  C08  101.11  3.000
 AUU  H1   C04  C05  113.18  3.000
 AUU  C08  C04  C05  101.11  3.000
 AUU  C09  C04  C05  109.75  3.000
 AUU  N03  C05  C07  109.64  3.000
 AUU  N03  C05  C04  109.58  3.000
 AUU  C07  C05  C04  102.34  3.000
 AUU  N03  C05  C10  109.94  3.000
 AUU  C07  C05  C10  113.05  3.000
 AUU  C04  C05  C10  112.03  3.000
 AUU  H2   C06  C11  113.90  3.000
 AUU  H2   C06  C08  116.61  3.000
 AUU  C11  C06  C08  101.83  3.000
 AUU  C08  C06  C07  101.55  3.000
 AUU  H2   C06  C07  113.45  3.000
 AUU  C11  C06  C07  108.15  3.000
 AUU  H5   C07  H4   107.36  3.000
 AUU  H5   C07  C06  111.02  3.000
 AUU  H4   C07  C06  112.21  3.000
 AUU  H5   C07  C05  109.27  3.000
 AUU  H4   C07  C05  113.24  3.000
 AUU  C06  C07  C05  103.75  3.000
 AUU  H7   C08  H6   108.93  3.000
 AUU  H7   C08  C06  113.71  3.000
 AUU  H6   C08  C06  113.66  3.000
 AUU  C06  C08  C04   94.36  3.000
 AUU  H7   C08  C04  112.50  3.000
 AUU  H6   C08  C04  113.20  3.000
 AUU  H10  C09  H9   106.05  3.000
 AUU  H10  C09  C11  112.91  3.000
 AUU  H9   C09  C11  111.21  3.000
 AUU  H10  C09  C04  113.89  3.000
 AUU  H9   C09  C04  109.46  3.000
 AUU  C11  C09  C04  103.39  3.000
 AUU  H12  C11  H11  107.26  3.000
 AUU  H12  C11  C09  111.17  3.000
 AUU  H11  C11  C09  112.63  3.000
 AUU  H12  C11  C06  111.12  3.000
 AUU  H11  C11  C06  111.89  3.000
 AUU  C09  C11  C06  102.82  3.000
 AUU  H14  N03  H13  106.76  3.000
 AUU  H14  N03  C05  111.31  3.000
 AUU  H13  N03  C05  110.41  3.000
 AUU  H16  O02  C10  110.04  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 AUU  CONST_01  H16  O02  C10  C05  180.00   0.0  0
 AUU  Var_01    C06  C11  C09  C04    0.83  30.0  1

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
 AUU  chir_01  C04  C05  C09  C08  negativ
 AUU  chir_02  C05  C10  C04  C07  negativ
 AUU  chir_03  C06  C07  C11  C08  positiv

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
 AUU  plan-1  C10  0.020
 AUU  plan-1  C05  0.020
 AUU  plan-1  O01  0.020
 AUU  plan-1  O02  0.020
 AUU  plan-1  H16  0.020

