# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 19:26:49 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1NC[C@@H]2C[C@H]1c3cc4nccnc4cc23
#
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
 QMR  QMR  (6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline  ligand  29  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QMR
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
 QMR  C01   C  CH2   0  -0.258   2.8360   1.2377   0.7969
 QMR  N02   N  NH1   0  -0.611   2.5620   0.0119   1.5262
 QMR  C03   C  CH2   0  -0.258   2.8455  -1.2093   0.7928
 QMR  C04   C  CH1   0  -0.362   2.1581  -1.1640  -0.5800
 QMR  C05   C  CH2   0  -0.431   2.7503   0.0176  -1.3632
 QMR  C06   C  CH1   0  -0.362   2.1489   1.1917  -0.5761
 QMR  C07   C  CR6   0   0.184   0.7275   0.7196  -0.4102
 QMR  C08   C  CR16  0  -0.418  -0.4283   1.4222  -0.2635
 QMR  C09   C  CR66  0   0.230  -1.6445   0.7081  -0.1155
 QMR  N10   N  N     0  -0.387  -2.8005   1.3911   0.0256
 QMR  C11   C  CR16  0  -0.123  -3.8961   0.6934   0.1621
 QMR  C12   C  CR16  0  -0.123  -3.8904  -0.7172   0.1598
 QMR  N13   N  N     0  -0.387  -2.7892  -1.4055   0.0202
 QMR  C14   C  CR66  0   0.230  -1.6388  -0.7126  -0.1182
 QMR  C15   C  CR16  0  -0.418  -0.4167  -1.4160  -0.2688
 QMR  C16   C  CR6   0   0.184   0.7331  -0.7034  -0.4128
 QMR  H011  H  HCH2  0   0.237   2.4503   2.0782   1.3787
 QMR  H012  H  HCH2  0   0.206   3.9085   1.4243   0.6314
 QMR  H02   H  HNH1  0   0.358   3.0598   0.0125   2.4054
 QMR  H06   H  HCH1  0   0.260   2.2381   2.1581  -1.0732
 QMR  H031  H  HCH2  0   0.206   3.9194  -1.3872   0.6270
 QMR  H032  H  HCH2  0   0.236   2.4664  -2.0547   1.3718
 QMR  H04   H  HCH1  0   0.260   2.2548  -2.1279  -1.0804
 QMR  H051  H  HCH2  0   0.238   3.8421   0.0217  -1.3665
 QMR  H052  H  HCH2  0   0.252   2.4078   0.0176  -2.4005
 QMR  H08   H  HCR6  0   0.255  -0.4527   2.5054  -0.2593
 QMR  H11   H  HCR6  0   0.273  -4.8297   1.2316   0.2804
 QMR  H12   H  HCR6  0   0.273  -4.8197  -1.2636   0.2753
 QMR  H15   H  HCR6  0   0.255  -0.4321  -2.4994  -0.2678

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
 QMR  C01  N02   single    1.452  0.020  1.452
 QMR  C01  C06   single    1.536  0.020  1.536
 QMR  N02  C03   single    1.452  0.020  1.452
 QMR  C03  C04   single    1.536  0.020  1.536
 QMR  C04  C05   single    1.536  0.020  1.536
 QMR  C04  C16   single    1.507  0.020  1.507
 QMR  C05  C06   single    1.536  0.020  1.536
 QMR  C06  C07   single    1.507  0.020  1.507
 QMR  C07  C08   aromatic  1.360  0.020  1.360
 QMR  C07  C16   aromatic  1.423  0.020  1.423
 QMR  C08  C09   aromatic  1.418  0.020  1.418
 QMR  C09  N10   aromatic  1.350  0.020  1.350
 QMR  C09  C14   aromatic  1.421  0.020  1.421
 QMR  N10  C11   aromatic  1.306  0.020  1.306
 QMR  C11  C12   aromatic  1.411  0.020  1.411
 QMR  C12  N13   aromatic  1.306  0.020  1.306
 QMR  N13  C14   aromatic  1.350  0.020  1.350
 QMR  C14  C15   aromatic  1.418  0.020  1.418
 QMR  C15  C16   aromatic  1.360  0.020  1.360
 QMR  C01  H011  single    0.970  0.020  1.090
 QMR  C01  H012  single    0.970  0.020  1.090
 QMR  N02  H02   single    0.890  0.020  1.040
 QMR  C06  H06   single    0.970  0.020  1.090
 QMR  C03  H031  single    0.970  0.020  1.090
 QMR  C03  H032  single    0.970  0.020  1.090
 QMR  C04  H04   single    0.970  0.020  1.090
 QMR  C05  H051  single    0.970  0.020  1.090
 QMR  C05  H052  single    0.970  0.020  1.090
 QMR  C08  H08   single    0.930  0.020  1.080
 QMR  C11  H11   single    0.930  0.020  1.080
 QMR  C12  H12   single    0.930  0.020  1.080
 QMR  C15  H15   single    0.930  0.020  1.080

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
 QMR  H012  C01  H011  107.07  3.000
 QMR  H012  C01  C06   107.85  3.000
 QMR  H011  C01  C06   109.94  3.000
 QMR  H012  C01  N02   113.72  3.000
 QMR  H011  C01  N02   108.38  3.000
 QMR  C06   C01  N02   109.83  3.000
 QMR  H02   N02  C03   110.11  3.000
 QMR  H02   N02  C01   110.09  3.000
 QMR  C03   N02  C01   114.79  3.000
 QMR  H032  C03  H031  107.05  3.000
 QMR  H032  C03  C04   109.95  3.000
 QMR  H031  C03  C04   107.86  3.000
 QMR  H032  C03  N02   108.38  3.000
 QMR  H031  C03  N02   113.72  3.000
 QMR  C04   C03  N02   109.82  3.000
 QMR  H04   C04  C16   113.90  3.000
 QMR  H04   C04  C05   114.31  3.000
 QMR  C16   C04  C05   100.72  3.000
 QMR  H04   C04  C03   110.14  3.000
 QMR  C16   C04  C03   109.46  3.000
 QMR  C05   C04  C03   107.81  3.000
 QMR  H052  C05  H051  108.10  3.000
 QMR  H052  C05  C06   111.33  3.000
 QMR  H051  C05  C06   112.96  3.000
 QMR  H052  C05  C04   111.30  3.000
 QMR  H051  C05  C04   112.95  3.000
 QMR  C06   C05  C04   100.12  3.000
 QMR  H06   C06  C07   113.90  3.000
 QMR  H06   C06  C05   114.31  3.000
 QMR  C07   C06  C05   100.73  3.000
 QMR  H06   C06  C01   110.14  3.000
 QMR  C07   C06  C01   109.45  3.000
 QMR  C05   C06  C01   107.80  3.000
 QMR  C16   C07  C08   121.33  3.000
 QMR  C16   C07  C06   108.02  3.000
 QMR  C08   C07  C06   130.65  3.000
 QMR  H08   C08  C09   118.92  3.000
 QMR  H08   C08  C07   122.41  3.000
 QMR  C09   C08  C07   118.67  3.000
 QMR  C14   C09  N10   120.63  3.000
 QMR  C14   C09  C08   120.00  3.000
 QMR  N10   C09  C08   119.37  3.000
 QMR  C11   N10  C09   117.32  3.000
 QMR  H11   C11  C12   120.01  3.000
 QMR  H11   C11  N10   117.94  3.000
 QMR  C12   C11  N10   122.05  3.000
 QMR  H12   C12  N13   117.94  3.000
 QMR  H12   C12  C11   120.02  3.000
 QMR  N13   C12  C11   122.05  3.000
 QMR  C14   N13  C12   117.31  3.000
 QMR  C15   C14  N13   119.38  3.000
 QMR  C15   C14  C09   119.98  3.000
 QMR  N13   C14  C09   120.64  3.000
 QMR  H15   C15  C16   122.40  3.000
 QMR  H15   C15  C14   118.93  3.000
 QMR  C16   C15  C14   118.67  3.000
 QMR  C15   C16  C07   121.35  3.000
 QMR  C15   C16  C04   130.61  3.000
 QMR  C07   C16  C04   108.04  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
 QMR  CONST_01  N10  C09  C08  C07  180.00   0.0  0
 QMR  CONST_02  C14  C09  C08  C07    0.00   0.0  0
 QMR  CONST_03  C14  C15  C16  C07    0.00   0.0  0
 QMR  CONST_04  C15  C16  C07  C08    0.00   0.0  0
 QMR  CONST_05  C11  N10  C09  C08  180.00   0.0  0
 QMR  CONST_06  N13  C14  C09  C08  180.00   0.0  0
 QMR  CONST_07  C15  C14  C09  C08    0.00   0.0  0
 QMR  CONST_08  C16  C07  C08  C09    0.00   0.0  0
 QMR  CONST_09  C12  C11  N10  C09    0.00   0.0  0
 QMR  CONST_10  C12  N13  C14  C09    0.00   0.0  0
 QMR  CONST_11  C16  C15  C14  C09    0.00   0.0  0
 QMR  CONST_12  N13  C14  C09  N10    0.00   0.0  0
 QMR  CONST_13  C15  C14  C09  N10  180.00   0.0  0
 QMR  CONST_14  N13  C12  C11  N10    0.00   0.0  0
 QMR  CONST_15  C14  C09  N10  C11    0.00   0.0  0
 QMR  CONST_16  C14  N13  C12  C11    0.00   0.0  0
 QMR  CONST_17  C15  C14  N13  C12  180.00   0.0  0
 QMR  CONST_18  C16  C15  C14  N13  180.00   0.0  0
 QMR  CONST_19  H15  C15  C16  C04    0.00   0.0  0
 QMR  CONST_20  H08  C08  C07  C06    0.00   0.0  0
 QMR  CONST_21  H11  C11  N10  C09  180.00   0.0  0
 QMR  CONST_22  H12  C12  C11  N10  180.00   0.0  0
 QMR  Var_01    C04  C03  N02  C01  -51.52  30.0  1
 QMR  Var_02    C06  C01  N02  C03   51.52  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
 QMR  chir_01  C04  C03  C05  C16  positiv
 QMR  chir_02  C06  C07  C05  C01  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
 QMR  plan-1  C04  0.020
 QMR  plan-1  C06  0.020
 QMR  plan-1  C07  0.020
 QMR  plan-1  C08  0.020
 QMR  plan-1  C09  0.020
 QMR  plan-1  N10  0.020
 QMR  plan-1  C11  0.020
 QMR  plan-1  C12  0.020
 QMR  plan-1  N13  0.020
 QMR  plan-1  C14  0.020
 QMR  plan-1  C15  0.020
 QMR  plan-1  C16  0.020
 QMR  plan-1  H08  0.020
 QMR  plan-1  H11  0.020
 QMR  plan-1  H12  0.020
 QMR  plan-1  H15  0.020

