# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:24:42 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C[C@H]2[C@H]3C[C@@H]4CNC[C@@]14[N@]3Cc5ccccc25
#
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
 RJG  RJG  (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one  ligand  37  19  .  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_RJG
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
 RJG  N1   N  NT    -1  -0.415   0.6827   0.2109   0.9736
 RJG  C4   C  CH2    0  -0.438   1.7063  -1.8701   0.8275
 RJG  C5   C  CH1    0  -0.273   2.4955  -0.8535  -0.0116
 RJG  C6   C  CH2    0  -0.298   3.6871  -0.1632   0.6557
 RJG  C7   C  CH2    0  -0.301   2.4272   1.5879  -0.1937
 RJG  C8   C  CT     0  -0.053   1.5305   0.3381  -0.2154
 RJG  C10  C  CR6    0   0.027  -1.7575   0.6322   0.6174
 RJG  C13  C  CR16   0  -0.257  -4.2568  -0.2897  -0.2110
 RJG  C15  C  CR6    0   0.135  -1.8844  -0.6501   0.0877
 RJG  N    N  NH1    0  -0.584   3.8037   1.1349   0.0104
 RJG  C    C  C      0   0.437   0.7017   0.1121  -1.4675
 RJG  O    O  O      0  -0.389   0.6426   0.8938  -2.3893
 RJG  C1   C  CH2    0  -0.563  -0.0334  -1.2099  -1.4633
 RJG  C11  C  CR16   0  -0.286  -2.8861   1.4417   0.7298
 RJG  C12  C  CR16   0  -0.261  -4.1287   0.9916   0.3147
 RJG  C14  C  CR16   0  -0.314  -3.1382  -1.0997  -0.3221
 RJG  C2   C  CH1    0  -0.335  -0.6590  -1.5113  -0.0864
 RJG  C3   C  CH1    0  -0.118   0.3439  -1.2024   1.0309
 RJG  C9   C  CH2    0  -0.369  -0.4272   1.1258   1.1372
 RJG  H2   H  HCH2   0   0.247   1.6172  -2.8417   0.3402
 RJG  H3   H  HCH2   0   0.251   2.1900  -2.0391   1.7915
 RJG  H4   H  HCH1   0   0.263   2.8173  -1.2747  -0.9683
 RJG  H5   H  HCH2   0   0.221   3.4827  -0.0267   1.7225
 RJG  H6   H  HCH2   0   0.246   4.6152  -0.7291   0.5675
 RJG  H7   H  HCH2   0   0.246   2.3545   2.1811  -1.1042
 RJG  H8   H  HCH2   0   0.231   2.1229   2.2331   0.6348
 RJG  H9   H  HCR6   0   0.252  -5.2248  -0.6554  -0.5281
 RJG  H10  H  HNH1   0   0.347   4.2359   1.0010  -0.8954
 RJG  H12  H  HCH2   0   0.276  -0.7900  -1.2254  -2.2493
 RJG  H13  H  HCH2   0   0.286   0.7014  -1.9840  -1.7124
 RJG  H14  H  HCR6   0   0.247  -2.7879   2.4358   1.1525
 RJG  H15  H  HCR6   0   0.252  -4.9957   1.6330   0.4063
 RJG  H16  H  HCR6   0   0.246  -3.2346  -2.0995  -0.7305
 RJG  H17  H  HCH1   0   0.263  -0.9495  -2.5650  -0.0570
 RJG  H18  H  HCH1   0   0.256  -0.0998  -1.4506   1.9997
 RJG  H19  H  HCH2   0   0.261  -0.5454   1.3477   2.2039
 RJG  H20  H  HCH2   0   0.262  -0.1743   2.0814   0.6700

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
 RJG  O    C    double    1.210  0.020  1.210
 RJG  C    C1   single    1.513  0.020  1.513
 RJG  C    C8   single    1.518  0.020  1.518
 RJG  C7   C8   single    1.538  0.020  1.538
 RJG  C7   N    single    1.463  0.020  1.463
 RJG  C1   C2   single    1.542  0.020  1.542
 RJG  C8   C5   single    1.547  0.020  1.547
 RJG  C8   N1   single    1.466  0.020  1.466
 RJG  N    C6   single    1.454  0.020  1.454
 RJG  C5   C6   single    1.530  0.020  1.530
 RJG  C5   C4   single    1.536  0.020  1.536
 RJG  C14  C13  aromatic  1.386  0.020  1.386
 RJG  C14  C15  aromatic  1.394  0.020  1.394
 RJG  C13  C12  aromatic  1.391  0.020  1.391
 RJG  C12  C11  aromatic  1.385  0.020  1.385
 RJG  C15  C10  aromatic  1.393  0.020  1.393
 RJG  C15  C2   single    1.508  0.020  1.508
 RJG  C11  C10  aromatic  1.393  0.020  1.393
 RJG  C10  C9   single    1.511  0.020  1.511
 RJG  C2   C3   single    1.533  0.020  1.533
 RJG  C9   N1   single    1.448  0.020  1.448
 RJG  N1   C3   single    1.454  0.020  1.454
 RJG  C3   C4   single    1.531  0.020  1.531
 RJG  C4   H2   single    0.970  0.020  1.090
 RJG  C4   H3   single    0.970  0.020  1.090
 RJG  C5   H4   single    0.970  0.020  1.090
 RJG  C6   H5   single    0.970  0.020  1.090
 RJG  C6   H6   single    0.970  0.020  1.090
 RJG  C7   H7   single    0.970  0.020  1.090
 RJG  C7   H8   single    0.970  0.020  1.090
 RJG  C13  H9   single    0.930  0.020  1.080
 RJG  N    H10  single    0.890  0.020  1.040
 RJG  C1   H12  single    0.970  0.020  1.090
 RJG  C1   H13  single    0.970  0.020  1.090
 RJG  C11  H14  single    0.930  0.020  1.080
 RJG  C12  H15  single    0.930  0.020  1.080
 RJG  C14  H16  single    0.930  0.020  1.080
 RJG  C2   H17  single    0.970  0.020  1.090
 RJG  C3   H18  single    0.970  0.020  1.090
 RJG  C9   H19  single    0.970  0.020  1.090
 RJG  C9   H20  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
 RJG  C9   N1   C3   115.54  3.000
 RJG  C3   N1   C8   104.54  3.000
 RJG  C9   N1   C8   118.70  3.000
 RJG  H3   C4   H2   107.03  3.000
 RJG  H3   C4   C3   110.15  3.000
 RJG  H2   C4   C3   112.03  3.000
 RJG  H3   C4   C5   110.93  3.000
 RJG  H2   C4   C5   112.80  3.000
 RJG  C3   C4   C5   103.96  3.000
 RJG  H4   C5   C8   111.41  3.000
 RJG  H4   C5   C6   109.03  3.000
 RJG  C8   C5   C6   101.29  3.000
 RJG  H4   C5   C4   111.97  3.000
 RJG  C6   C5   C4   117.41  3.000
 RJG  C8   C5   C4   105.14  3.000
 RJG  H6   C6   H5   107.60  3.000
 RJG  H6   C6   N    111.04  3.000
 RJG  H5   C6   N    109.64  3.000
 RJG  H6   C6   C5   113.16  3.000
 RJG  H5   C6   C5   109.62  3.000
 RJG  N    C6   C5   105.76  3.000
 RJG  H8   C7   H7   107.07  3.000
 RJG  H8   C7   N    109.80  3.000
 RJG  H7   C7   N    110.37  3.000
 RJG  H8   C7   C8   109.14  3.000
 RJG  H7   C7   C8   113.07  3.000
 RJG  N    C7   C8   107.38  3.000
 RJG  C    C8   C7   116.79  3.000
 RJG  C7   C8   C5   105.09  3.000
 RJG  C    C8   C5   109.54  3.000
 RJG  C5   C8   N1   100.78  3.000
 RJG  C7   C8   N1   113.34  3.000
 RJG  C    C8   N1   109.89  3.000
 RJG  C9   C10  C11  119.70  3.000
 RJG  C9   C10  C15  120.77  3.000
 RJG  C11  C10  C15  119.45  3.000
 RJG  H9   C13  C14  120.07  3.000
 RJG  H9   C13  C12  120.29  3.000
 RJG  C14  C13  C12  119.63  3.000
 RJG  C2   C15  C14  120.87  3.000
 RJG  C2   C15  C10  119.71  3.000
 RJG  C14  C15  C10  119.38  3.000
 RJG  H10  N    C7   108.52  3.000
 RJG  H10  N    C6   108.25  3.000
 RJG  C7   N    C6   105.23  3.000
 RJG  C1   C    O    122.88  3.000
 RJG  C1   C    C8   113.14  3.000
 RJG  O    C    C8   123.96  3.000
 RJG  H13  C1   H12  106.93  3.000
 RJG  H13  C1   C2   109.69  3.000
 RJG  H12  C1   C2   111.05  3.000
 RJG  H13  C1   C    106.90  3.000
 RJG  H12  C1   C    110.33  3.000
 RJG  C2   C1   C    111.74  3.000
 RJG  H14  C11  C12  119.72  3.000
 RJG  H14  C11  C10  119.37  3.000
 RJG  C12  C11  C10  120.90  3.000
 RJG  H15  C12  C11  120.04  3.000
 RJG  H15  C12  C13  120.27  3.000
 RJG  C11  C12  C13  119.69  3.000
 RJG  H16  C14  C15  119.22  3.000
 RJG  H16  C14  C13  119.83  3.000
 RJG  C15  C14  C13  120.95  3.000
 RJG  H17  C2   C3   110.39  3.000
 RJG  H17  C2   C1   108.67  3.000
 RJG  C3   C2   C1   110.24  3.000
 RJG  H17  C2   C15  109.36  3.000
 RJG  C3   C2   C15  109.42  3.000
 RJG  C1   C2   C15  108.73  3.000
 RJG  H18  C3   C2   109.53  3.000
 RJG  H18  C3   C4   112.32  3.000
 RJG  C2   C3   C4   113.43  3.000
 RJG  H18  C3   N1   110.47  3.000
 RJG  C4   C3   N1   102.20  3.000
 RJG  C2   C3   N1   108.63  3.000
 RJG  H20  C9   H19  105.30  3.000
 RJG  H20  C9   C10  110.01  3.000
 RJG  H19  C9   C10  107.82  3.000
 RJG  H20  C9   N1   109.07  3.000
 RJG  H19  C9   N1   108.70  3.000
 RJG  C10  C9   N1   115.44  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
 RJG  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 RJG  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 RJG  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 RJG  CONST_04  C12  C11  C10  C15    0.00   0.0  0
 RJG  CONST_05  C14  C13  C12  C11    0.00   0.0  0
 RJG  CONST_06  C14  C15  C10  C11    0.00   0.0  0
 RJG  CONST_07  H16  C14  C15  C10  180.00   0.0  0
 RJG  CONST_08  H15  C12  C11  C10  180.00   0.0  0
 RJG  CONST_09  H14  C11  C12  C13  180.00   0.0  0
 RJG  CONST_10  H9   C13  C14  C15  180.00   0.0  0
 RJG  Var_01    C15  C10  C9   N1     3.25  30.0  1
 RJG  Var_02    C7   N    C6   C5    38.68  30.0  1
 RJG  Var_03    C8   C7   N    C6   -23.54  30.0  1
 RJG  Var_04    C2   C1   C    C8    42.34  30.0  3

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
 RJG  chir_01  N1  C8  C9   C3  negativ
 RJG  chir_02  C5  C4  C6   C8  positiv
 RJG  chir_03  C8  N1  C7   C5  negativ
 RJG  chir_04  C2  C1  C15  C3  positiv
 RJG  chir_05  C3  N1  C2   C4  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
 RJG  plan-1  C8   0.020
 RJG  plan-1  C    0.020
 RJG  plan-1  O    0.020
 RJG  plan-1  C1   0.020
 RJG  plan-2  C10  0.020
 RJG  plan-2  C13  0.020
 RJG  plan-2  C15  0.020
 RJG  plan-2  C11  0.020
 RJG  plan-2  C12  0.020
 RJG  plan-2  C14  0.020
 RJG  plan-2  C2   0.020
 RJG  plan-2  C9   0.020
 RJG  plan-2  H9   0.020
 RJG  plan-2  H14  0.020
 RJG  plan-2  H15  0.020
 RJG  plan-2  H16  0.020

