# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 07:20:23 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nnc2COCc3ccccc3n12
#
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
 CGJ  CGJ  1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine  ligand  26  15  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CGJ
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
 CGJ  C4   C  CH2   0  -0.241  -0.6196   1.7545  -1.0649
 CGJ  C5   C  CR6   0   0.043  -1.3362   0.5655  -0.4791
 CGJ  C6   C  CR16  0  -0.308  -2.7225   0.4757  -0.4951
 CGJ  N1   N  N     0  -0.317   2.7146   0.6131   0.4278
 CGJ  C7   C  CR16  0  -0.234  -3.3717  -0.6473  -0.0014
 CGJ  C8   C  CR16  0  -0.265  -2.6337  -1.6920   0.5361
 CGJ  N2   N  NR5   0  -0.570   0.7916  -0.3633   0.1382
 CGJ  C9   C  CR16  0  -0.270  -1.2500  -1.6134   0.5889
 CGJ  C10  C  CR6   0   0.306  -0.6134  -0.4938   0.0752
 CGJ  C1   C  CR5   0   0.399   1.7860  -1.2425  -0.1734
 CGJ  C2   C  CR5   0   0.319   1.4305   0.7852   0.5025
 CGJ  N    N  N     0  -0.336   2.9372  -0.6577   0.0058
 CGJ  O    O  O2    0  -0.470  -0.0369   2.6235  -0.1115
 CGJ  C3   C  CH2   0  -0.232   0.6825   1.9995   0.9309
 CGJ  H1   H  HCH2  0   0.234   0.1411   1.4023  -1.7735
 CGJ  H2   H  HCH2  0   0.271  -1.3249   2.3600  -1.6335
 CGJ  H3   H  HCR6  0   0.268  -3.2986   1.2907  -0.9151
 CGJ  H4   H  HCR6  0   0.268  -4.4515  -0.7042  -0.0321
 CGJ  H5   H  HCR6  0   0.272  -3.1324  -2.5661   0.9323
 CGJ  H6   H  HCR6  0   0.283  -0.6804  -2.4121   1.0438
 CGJ  H7   H  HCH3  0   0.269   0.8613  -2.6584  -1.4795
 CGJ  H8   H  HCH3  0   0.279   2.5293  -3.0206  -1.0201
 CGJ  H9   H  HCH3  0   0.270   1.2199  -3.2846   0.1271
 CGJ  H10  H  HCH2  0   0.242   0.0087   1.7247   1.7525
 CGJ  H11  H  HCH2  0   0.278   1.3937   2.7269   1.3220
 CGJ  C    C  CH3   0  -0.757   1.5818  -2.6256  -0.6621

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
 CGJ  C8   C9   aromatic  1.387  0.020  1.387
 CGJ  C8   C7   aromatic  1.387  0.020  1.387
 CGJ  C9   C10  aromatic  1.387  0.020  1.387
 CGJ  C    C1   single    1.481  0.020  1.481
 CGJ  C7   C6   aromatic  1.388  0.020  1.388
 CGJ  C10  N2   aromatic  1.412  0.020  1.412
 CGJ  C10  C5   aromatic  1.397  0.020  1.397
 CGJ  C6   C5   aromatic  1.389  0.020  1.389
 CGJ  C1   N2   aromatic  1.363  0.020  1.363
 CGJ  C1   N    aromatic  1.304  0.020  1.304
 CGJ  N2   C2   aromatic  1.364  0.020  1.364
 CGJ  C5   C4   single    1.507  0.020  1.507
 CGJ  N    N1   aromatic  1.357  0.020  1.357
 CGJ  C2   N1   aromatic  1.298  0.020  1.298
 CGJ  C2   C3   single    1.489  0.020  1.489
 CGJ  C4   O    single    1.415  0.020  1.415
 CGJ  C4   H1   single    0.970  0.020  1.090
 CGJ  C4   H2   single    0.970  0.020  1.090
 CGJ  C6   H3   single    0.930  0.020  1.080
 CGJ  C7   H4   single    0.930  0.020  1.080
 CGJ  C8   H5   single    0.930  0.020  1.080
 CGJ  C9   H6   single    0.930  0.020  1.080
 CGJ  C    H7   single    0.970  0.020  1.090
 CGJ  C    H8   single    0.970  0.020  1.090
 CGJ  C    H9   single    0.970  0.020  1.090
 CGJ  C3   H10  single    0.970  0.020  1.090
 CGJ  C3   H11  single    0.970  0.020  1.090
 CGJ  C3   O    single    1.412  0.020  1.412

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
 CGJ  H2   C4   H1   106.86  3.000
 CGJ  H2   C4   O    106.07  3.000
 CGJ  H1   C4   O    110.27  3.000
 CGJ  H2   C4   C5   109.48  3.000
 CGJ  H1   C4   C5   109.11  3.000
 CGJ  O    C4   C5   114.73  3.000
 CGJ  C10  C5   C6   118.15  3.000
 CGJ  C6   C5   C4   121.40  3.000
 CGJ  C10  C5   C4   120.43  3.000
 CGJ  H3   C6   C7   119.88  3.000
 CGJ  H3   C6   C5   119.12  3.000
 CGJ  C7   C6   C5   120.99  3.000
 CGJ  N    N1   C2   107.72  3.000
 CGJ  H4   C7   C8   120.16  3.000
 CGJ  H4   C7   C6   119.96  3.000
 CGJ  C8   C7   C6   119.89  3.000
 CGJ  H5   C8   C9   119.46  3.000
 CGJ  H5   C8   C7   120.35  3.000
 CGJ  C9   C8   C7   120.18  3.000
 CGJ  C2   N2   C1   105.21  3.000
 CGJ  C2   N2   C10  123.76  3.000
 CGJ  C1   N2   C10  130.97  3.000
 CGJ  H6   C9   C10  120.69  3.000
 CGJ  H6   C9   C8   119.98  3.000
 CGJ  C10  C9   C8   119.32  3.000
 CGJ  C9   C10  N2   120.98  3.000
 CGJ  N2   C10  C5   117.53  3.000
 CGJ  C9   C10  C5   121.44  3.000
 CGJ  N    C1   C    125.87  3.000
 CGJ  N    C1   N2   108.87  3.000
 CGJ  C    C1   N2   125.25  3.000
 CGJ  C3   C2   N2   121.89  3.000
 CGJ  C3   C2   N1   128.44  3.000
 CGJ  N2   C2   N1   109.66  3.000
 CGJ  C1   N    N1   108.53  3.000
 CGJ  C3   O    C4   115.83  3.000
 CGJ  H11  C3   H10  107.41  3.000
 CGJ  H11  C3   O    107.60  3.000
 CGJ  H10  C3   O    110.51  3.000
 CGJ  O    C3   C2   113.82  3.000
 CGJ  H11  C3   C2   108.64  3.000
 CGJ  H10  C3   C2   108.64  3.000
 CGJ  H9   C    H8   107.95  3.000
 CGJ  H9   C    H7   107.77  3.000
 CGJ  H8   C    H7   108.55  3.000
 CGJ  H9   C    C1   111.81  3.000
 CGJ  H8   C    C1   109.14  3.000
 CGJ  H7   C    C1   111.50  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
 CGJ  CONST_01  C8   C9   C10  C5     0.00   0.0  0
 CGJ  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 CGJ  CONST_05  C9   C8   C7   C6     0.00   0.0  0
 CGJ  CONST_06  C9   C10  C5   C6     0.00   0.0  0
 CGJ  CONST_07  N2   C10  C5   C6   180.00   0.0  0
 CGJ  CONST_08  N2   C1   N    N1     0.00   0.0  0
 CGJ  CONST_09  C10  N2   C2   N1   180.00   0.0  0
 CGJ  CONST_10  C1   N2   C2   N1     0.00   0.0  0
 CGJ  CONST_11  C10  C9   C8   C7     0.00   0.0  0
 CGJ  CONST_12  C10  C5   C6   C7     0.00   0.0  0
 CGJ  CONST_13  N2   C10  C9   C8   180.00   0.0  0
 CGJ  CONST_14  N    N1   C2   N2     0.00   0.0  0
 CGJ  CONST_17  N    C1   N2   C10  180.00   0.0  0
 CGJ  CONST_18  C2   N1   N    C1     0.00   0.0  0
 CGJ  CONST_19  N    C1   N2   C2     0.00   0.0  0
 CGJ  CONST_20  C    C1   N    N1   180.00   0.0  0
 CGJ  CONST_21  C    C1   N2   C10    0.00   0.0  0
 CGJ  CONST_22  C2   N2   C1   C    180.00   0.0  0
 CGJ  CONST_23  H3   C6   C5   C4     0.00   0.0  0
 CGJ  CONST_24  H6   C9   C10  C5   180.00   0.0  0
 CGJ  CONST_25  H4   C7   C6   C5   180.00   0.0  0
 CGJ  CONST_26  H5   C8   C7   C6   180.00   0.0  0
 CGJ  Var_01    C2   C3   O    C4    36.30  30.0  1
 CGJ  Var_02    O    C4   C5   C6   108.06  30.0  1
 CGJ  Var_03    O    C3   C2   N1   112.07  30.0  1
 CGJ  Var_04    H7   C    C1   N2    48.56  30.0  2

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
 CGJ  plan-1  N1   0.020
 CGJ  plan-1  N2   0.020
 CGJ  plan-1  C10  0.020
 CGJ  plan-1  C1   0.020
 CGJ  plan-1  C2   0.020
 CGJ  plan-1  N    0.020
 CGJ  plan-1  C3   0.020
 CGJ  plan-1  C    0.020
 CGJ  plan-2  C4   0.020
 CGJ  plan-2  C5   0.020
 CGJ  plan-2  C6   0.020
 CGJ  plan-2  C7   0.020
 CGJ  plan-2  C8   0.020
 CGJ  plan-2  N2   0.020
 CGJ  plan-2  C9   0.020
 CGJ  plan-2  C10  0.020
 CGJ  plan-2  H3   0.020
 CGJ  plan-2  H4   0.020
 CGJ  plan-2  H5   0.020
 CGJ  plan-2  H6   0.020

