# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 05:28:27 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](C(O)=O)C12CC3CC(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
 A1G  A1G  '(2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid'  ligand  34  15  .  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_A1G
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
 A1G  O    O  O     0  -0.444  -3.0867   0.2868  -1.0783
 A1G  C    C  C     0   0.546  -2.6459   0.3361   0.0443
 A1G  CA   C  CH1   0  -0.169  -1.6419  -0.6500   0.6085
 A1G  N    N  NH2   0  -0.794  -2.0792  -1.9749   0.2067
 A1G  CB   C  CT    0  -0.113  -0.1780  -0.2630   0.2406
 A1G  CG   C  CH2   0  -0.411   0.7654  -1.2125   0.9980
 A1G  CH   C  CH2   0  -0.418   0.1052  -0.3877  -1.2629
 A1G  CI   C  CH1   0  -0.242   1.5704  -0.0531  -1.5593
 A1G  CJ   C  CH2   0  -0.419   1.8652   1.3814  -1.1185
 A1G  CK   C  CH2   0  -0.418   2.4838  -1.0155  -0.7991
 A1G  CL   C  CH1   0  -0.246   2.2285  -0.8799   0.7033
 A1G  CM   C  CH2   0  -0.417   2.5254   0.5531   1.1462
 A1G  CN   C  CH1   0  -0.245   1.6110   1.5126   0.3846
 A1G  CO   C  CH2   0  -0.409   0.1463   1.1746   0.6784
 A1G  H2   H  HCH1  0   0.259  -1.7087  -0.6035   1.7001
 A1G  H3   H  HNH2  0   0.351  -1.9482  -2.1089  -0.7880
 A1G  H4   H  HNH2  0   0.359  -1.5205  -2.6779   0.6712
 A1G  H6   H  HCH2  0   0.225   0.5732  -1.1404   2.0747
 A1G  H7   H  HCH2  0   0.220   0.5704  -2.2505   0.7105
 A1G  H8   H  HCH2  0   0.218  -0.1093  -1.4035  -1.6124
 A1G  H9   H  HCH2  0   0.231  -0.5434   0.2846  -1.8310
 A1G  H10  H  HCH1  0   0.224   1.7461  -0.1502  -2.6350
 A1G  H11  H  HCH2  0   0.222   2.9019   1.6445  -1.3513
 A1G  H12  H  HCH2  0   0.221   1.2304   2.0836  -1.6684
 A1G  H13  H  HCH2  0   0.221   2.2997  -2.0456  -1.1220
 A1G  H14  H  HCH2  0   0.222   3.5326  -0.7976  -1.0251
 A1G  H15  H  HCH1  0   0.224   2.8699  -1.5773   1.2502
 A1G  H16  H  HCH2  0   0.221   2.3686   0.6565   2.2251
 A1G  H17  H  HCH2  0   0.222   3.5759   0.7985   0.9584
 A1G  H18  H  HCH1  0   0.224   1.8085   2.5401   0.7045
 A1G  H19  H  HCH2  0   0.227  -0.4894   1.8946   0.1530
 A1G  H20  H  HCH2  0   0.225  -0.0611   1.2935   1.7477
 A1G  O1   O  OH1   0  -0.590  -3.0041   1.2684   0.9185
 A1G  H1   H  HOH1  0   0.477  -3.6176   1.8921   0.5005

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
 A1G  N   CA   single  1.452  0.020  1.452
 A1G  CO  CN   single  1.532  0.020  1.532
 A1G  CO  CB   single  1.537  0.020  1.537
 A1G  CN  CM   single  1.529  0.020  1.529
 A1G  CN  CJ   single  1.530  0.020  1.530
 A1G  CA  CB   single  1.558  0.020  1.558
 A1G  CA  C    single  1.516  0.020  1.516
 A1G  CM  CL   single  1.529  0.020  1.529
 A1G  CB  CG   single  1.538  0.020  1.538
 A1G  CB  CH   single  1.535  0.020  1.535
 A1G  CG  CL   single  1.529  0.020  1.529
 A1G  C   O    double  1.207  0.020  1.207
 A1G  CJ  CI   single  1.529  0.020  1.529
 A1G  CL  CK   single  1.530  0.020  1.530
 A1G  CH  CI   single  1.532  0.020  1.532
 A1G  CI  CK   single  1.529  0.020  1.529
 A1G  CA  H2   single  0.970  0.020  1.090
 A1G  N   H3   single  0.890  0.020  1.040
 A1G  N   H4   single  0.890  0.020  1.040
 A1G  CG  H6   single  0.970  0.020  1.090
 A1G  CG  H7   single  0.970  0.020  1.090
 A1G  CH  H8   single  0.970  0.020  1.090
 A1G  CH  H9   single  0.970  0.020  1.090
 A1G  CI  H10  single  0.970  0.020  1.090
 A1G  CJ  H11  single  0.970  0.020  1.090
 A1G  CJ  H12  single  0.970  0.020  1.090
 A1G  CK  H13  single  0.970  0.020  1.090
 A1G  CK  H14  single  0.970  0.020  1.090
 A1G  CL  H15  single  0.970  0.020  1.090
 A1G  CM  H16  single  0.970  0.020  1.090
 A1G  CM  H17  single  0.970  0.020  1.090
 A1G  CN  H18  single  0.970  0.020  1.090
 A1G  CO  H19  single  0.970  0.020  1.090
 A1G  CO  H20  single  0.970  0.020  1.090
 A1G  C   O1   single  1.327  0.020  1.327
 A1G  O1  H1   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
 A1G  O1   C   CA   112.98  3.000
 A1G  O1   C   O    122.87  3.000
 A1G  CA   C   O    124.15  3.000
 A1G  H2   CA  CB   106.39  3.000
 A1G  H2   CA  N    107.23  3.000
 A1G  CB   CA  N    116.37  3.000
 A1G  H2   CA  C    107.64  3.000
 A1G  CB   CA  C    111.88  3.000
 A1G  N    CA  C    106.92  3.000
 A1G  H4   N   H3   106.73  3.000
 A1G  H4   N   CA   109.94  3.000
 A1G  H3   N   CA   110.72  3.000
 A1G  CO   CB  CH   108.42  3.000
 A1G  CH   CB  CG   108.61  3.000
 A1G  CO   CB  CG   107.92  3.000
 A1G  CH   CB  CA   112.61  3.000
 A1G  CG   CB  CA   107.86  3.000
 A1G  CO   CB  CA   111.29  3.000
 A1G  H7   CG  H6   106.80  3.000
 A1G  H7   CG  CL   109.03  3.000
 A1G  H6   CG  CL   110.05  3.000
 A1G  H7   CG  CB   110.29  3.000
 A1G  H6   CG  CB   109.61  3.000
 A1G  CL   CG  CB   110.96  3.000
 A1G  H9   CH  H8   106.76  3.000
 A1G  H9   CH  CI   109.43  3.000
 A1G  H8   CH  CI   109.15  3.000
 A1G  H9   CH  CB   110.46  3.000
 A1G  H8   CH  CB   110.59  3.000
 A1G  CI   CH  CB   110.38  3.000
 A1G  H10  CI  CK   109.69  3.000
 A1G  H10  CI  CJ   109.61  3.000
 A1G  CK   CI  CJ   109.38  3.000
 A1G  H10  CI  CH   108.93  3.000
 A1G  CK   CI  CH   109.74  3.000
 A1G  CJ   CI  CH   109.48  3.000
 A1G  H12  CJ  H11  106.75  3.000
 A1G  H12  CJ  CN   110.01  3.000
 A1G  H11  CJ  CN   110.22  3.000
 A1G  H12  CJ  CI   110.19  3.000
 A1G  H11  CJ  CI   110.29  3.000
 A1G  CN   CJ  CI   109.36  3.000
 A1G  H14  CK  H13  106.70  3.000
 A1G  H14  CK  CL   110.18  3.000
 A1G  H13  CK  CL   110.17  3.000
 A1G  H14  CK  CI   110.14  3.000
 A1G  H13  CK  CI   110.18  3.000
 A1G  CL   CK  CI   109.43  3.000
 A1G  H15  CL  CM   109.80  3.000
 A1G  H15  CL  CK   109.67  3.000
 A1G  CM   CL  CK   109.58  3.000
 A1G  H15  CL  CG   109.02  3.000
 A1G  CK   CL  CG   109.25  3.000
 A1G  CM   CL  CG   109.50  3.000
 A1G  H17  CM  H16  106.57  3.000
 A1G  H17  CM  CN   110.35  3.000
 A1G  H16  CM  CN   110.24  3.000
 A1G  H17  CM  CL   110.28  3.000
 A1G  H16  CM  CL   110.25  3.000
 A1G  CN   CM  CL   109.13  3.000
 A1G  H18  CN  CO   108.89  3.000
 A1G  H18  CN  CM   109.63  3.000
 A1G  CO   CN  CM   109.75  3.000
 A1G  H18  CN  CJ   109.74  3.000
 A1G  CM   CN  CJ   109.65  3.000
 A1G  CO   CN  CJ   109.17  3.000
 A1G  H20  CO  H19  106.69  3.000
 A1G  H20  CO  CN   110.13  3.000
 A1G  H19  CO  CN   108.55  3.000
 A1G  H20  CO  CB   109.84  3.000
 A1G  H19  CO  CB   110.84  3.000
 A1G  CN   CO  CB   110.70  3.000
 A1G  H1   O1  C    109.79  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
 A1G  CONST_01  H1  O1  C  O  0.00  0.0  0

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
 A1G  chir_01  CA  N   CB  C   negativ
 A1G  chir_02  CB  CA  CG  CH  negativ
 A1G  chir_03  CI  CJ  CH  CK  positiv
 A1G  chir_04  CL  CM  CG  CK  negativ
 A1G  chir_05  CN  CO  CM  CJ  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
 A1G  plan-1  O   0.020
 A1G  plan-1  C   0.020
 A1G  plan-1  CA  0.020
 A1G  plan-1  O1  0.020
 A1G  plan-1  H1  0.020

