# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:44:18 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4
#
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
 9ZV  9ZV  '3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid'  ligand  43  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9ZV
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
 9ZV  C13  C  CH2   0  -0.592   2.7243   0.8179  -1.4807
 9ZV  N2   N  N     0  -0.170   0.4690   0.4622  -0.8010
 9ZV  C17  C  CR16  0  -0.267   5.5508   0.9543   1.7636
 9ZV  C11  C  CR6   0   0.447   1.7738  -1.5460  -1.1304
 9ZV  C9   C  CR16  0  -0.305  -3.8299  -2.4316   0.8430
 9ZV  C8   C  CR16  0  -0.235  -3.7934  -3.8052   0.9383
 9ZV  N1   N  N     0  -0.493   0.7129  -2.2906  -0.7200
 9ZV  O1   O  O     0  -0.442  -2.2510   4.5441  -0.3132
 9ZV  O2   O  O     0  -0.432   2.8266  -2.0418  -1.4882
 9ZV  C1   C  CH2   0  -0.585  -3.1346   2.3495   0.1539
 9ZV  C3   C  CR6   0   0.534  -1.7409   0.2936  -0.0874
 9ZV  C4   C  CR66  0   0.250  -2.7001  -1.7353   0.3994
 9ZV  C5   C  CR66  0  -0.036  -1.5434  -2.4474   0.0606
 9ZV  C6   C  CR16  0  -0.275  -1.5167  -3.8431   0.1582
 9ZV  C7   C  CR16  0  -0.249  -2.6360  -4.5148   0.5943
 9ZV  C10  C  CR66  0   0.616  -0.3952  -1.7012  -0.3848
 9ZV  C12  C  CR6   0   0.105   1.5826  -0.0777  -1.1257
 9ZV  C14  C  CR6   0   0.117   3.7283   0.8577  -0.3512
 9ZV  C19  C  CR16  0  -0.284   3.4027   1.5106   0.8357
 9ZV  C18  C  CR16  0  -0.241   4.3070   1.5610   1.8871
 9ZV  C16  C  CR16  0  -0.243   5.8822   0.3011   0.5840
 9ZV  C15  C  CR16  0  -0.297   4.9738   0.2502  -0.4656
 9ZV  N3   N  N     0  -0.480  -0.5450  -0.3421  -0.4299
 9ZV  C    C  C     0   0.561  -3.1778   3.8460   0.0144
 9ZV  O    O  OH1   0  -0.596  -4.3830   4.3249   0.3015
 9ZV  N    N  N     0  -0.457  -2.7587  -0.3666   0.3055
 9ZV  H1   H  HCH2  0   0.288   3.1963   0.4618  -2.3973
 9ZV  H2   H  HCH2  0   0.289   2.3350   1.8183  -1.6730
 9ZV  H3   H  HCR6  0   0.257   6.2586   0.9924   2.5813
 9ZV  H4   H  HCR6  0   0.275  -4.7189  -1.8746   1.1072
 9ZV  H5   H  HCR6  0   0.276  -4.6678  -4.3411   1.2825
 9ZV  H7   H  HCH2  0   0.291  -3.9177   1.9210  -0.4757
 9ZV  H8   H  HCH2  0   0.292  -3.4099   2.0925   1.1795
 9ZV  H9   H  HCH2  0   0.289  -1.4984   2.0642  -1.2254
 9ZV  H10  H  HCH2  0   0.290  -0.9975   2.2097   0.4337
 9ZV  H11  H  HCR6  0   0.274  -0.6177  -4.3801  -0.1109
 9ZV  H12  H  HCR6  0   0.274  -2.6223  -5.5933   0.6721
 9ZV  H13  H  HCR6  0   0.249   2.4351   1.9897   0.9356
 9ZV  H14  H  HCR6  0   0.256   4.0417   2.0771   2.8008
 9ZV  H15  H  HCR6  0   0.256   6.8498  -0.1732   0.4803
 9ZV  H16  H  HCR6  0   0.250   5.2388  -0.2629  -1.3812
 9ZV  H17  H  HOH1  0   0.481  -4.3892   5.2890   0.2050
 9ZV  C2   C  CH2   0  -0.535  -1.7736   1.7839  -0.2063

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
 9ZV  C8   C7   aromatic  1.401  0.020  1.401
 9ZV  C8   C9   aromatic  1.377  0.020  1.377
 9ZV  C7   C6   aromatic  1.376  0.020  1.376
 9ZV  C9   C4   aromatic  1.399  0.020  1.399
 9ZV  C6   C5   aromatic  1.399  0.020  1.399
 9ZV  C4   C5   aromatic  1.400  0.020  1.400
 9ZV  C4   N    single    1.373  0.020  1.373
 9ZV  C5   C10  single    1.440  0.020  1.440
 9ZV  N    C3   double    1.275  0.020  1.275
 9ZV  C10  N1   double    1.299  0.020  1.299
 9ZV  C10  N3   single    1.368  0.020  1.368
 9ZV  N1   C11  single    1.360  0.020  1.360
 9ZV  C3   N3   single    1.397  0.020  1.397
 9ZV  C3   C2   single    1.495  0.020  1.495
 9ZV  O1   C    double    1.206  0.020  1.206
 9ZV  N3   N2   single    1.346  0.020  1.346
 9ZV  C1   C    single    1.504  0.020  1.504
 9ZV  C1   C2   single    1.517  0.020  1.517
 9ZV  C11  O2   double    1.217  0.020  1.217
 9ZV  C11  C12  single    1.481  0.020  1.481
 9ZV  C    O    single    1.328  0.020  1.328
 9ZV  N2   C12  double    1.279  0.020  1.279
 9ZV  C12  C13  single    1.494  0.020  1.494
 9ZV  C13  C14  single    1.512  0.020  1.512
 9ZV  C14  C15  aromatic  1.391  0.020  1.391
 9ZV  C14  C19  aromatic  1.393  0.020  1.393
 9ZV  C15  C16  aromatic  1.389  0.020  1.389
 9ZV  C19  C18  aromatic  1.388  0.020  1.388
 9ZV  C16  C17  aromatic  1.388  0.020  1.388
 9ZV  C18  C17  aromatic  1.389  0.020  1.389
 9ZV  C13  H1   single    0.970  0.020  1.090
 9ZV  C13  H2   single    0.970  0.020  1.090
 9ZV  C17  H3   single    0.930  0.020  1.080
 9ZV  C9   H4   single    0.930  0.020  1.080
 9ZV  C8   H5   single    0.930  0.020  1.080
 9ZV  C1   H7   single    0.970  0.020  1.090
 9ZV  C1   H8   single    0.970  0.020  1.090
 9ZV  C2   H9   single    0.970  0.020  1.090
 9ZV  C2   H10  single    0.970  0.020  1.090
 9ZV  C6   H11  single    0.930  0.020  1.080
 9ZV  C7   H12  single    0.930  0.020  1.080
 9ZV  C19  H13  single    0.930  0.020  1.080
 9ZV  C18  H14  single    0.930  0.020  1.080
 9ZV  C16  H15  single    0.930  0.020  1.080
 9ZV  C15  H16  single    0.930  0.020  1.080
 9ZV  O    H17  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
 9ZV  H2   C13  H1   107.80  3.000
 9ZV  H2   C13  C14  110.16  3.000
 9ZV  H1   C13  C14  110.44  3.000
 9ZV  H2   C13  C12  108.60  3.000
 9ZV  H1   C13  C12  109.55  3.000
 9ZV  C14  C13  C12  110.23  3.000
 9ZV  N3   N2   C12  118.25  3.000
 9ZV  H3   C17  C16  120.16  3.000
 9ZV  H3   C17  C18  120.20  3.000
 9ZV  C16  C17  C18  119.64  3.000
 9ZV  C12  C11  O2   121.10  3.000
 9ZV  C12  C11  N1   116.19  3.000
 9ZV  O2   C11  N1   122.71  3.000
 9ZV  H4   C9   C4   118.99  3.000
 9ZV  H4   C9   C8   121.23  3.000
 9ZV  C4   C9   C8   119.79  3.000
 9ZV  H5   C8   C7   119.68  3.000
 9ZV  H5   C8   C9   119.64  3.000
 9ZV  C7   C8   C9   120.68  3.000
 9ZV  C10  N1   C11  119.67  3.000
 9ZV  H8   C1   H7   105.55  3.000
 9ZV  H8   C1   C    108.30  3.000
 9ZV  H7   C1   C    108.44  3.000
 9ZV  H8   C1   C2   111.18  3.000
 9ZV  H7   C1   C2   111.10  3.000
 9ZV  C    C1   C2   112.01  3.000
 9ZV  N    C3   N3   121.55  3.000
 9ZV  N3   C3   C2   116.92  3.000
 9ZV  N    C3   C2   121.53  3.000
 9ZV  N    C4   C5   121.72  3.000
 9ZV  N    C4   C9   118.90  3.000
 9ZV  C5   C4   C9   119.38  3.000
 9ZV  C10  C5   C6   121.55  3.000
 9ZV  C10  C5   C4   118.04  3.000
 9ZV  C6   C5   C4   120.41  3.000
 9ZV  H11  C6   C7   120.84  3.000
 9ZV  H11  C6   C5   119.59  3.000
 9ZV  C7   C6   C5   119.56  3.000
 9ZV  H12  C7   C6   119.95  3.000
 9ZV  H12  C7   C8   119.88  3.000
 9ZV  C6   C7   C8   120.17  3.000
 9ZV  N3   C10  C5   115.95  3.000
 9ZV  N3   C10  N1   122.39  3.000
 9ZV  C5   C10  N1   121.66  3.000
 9ZV  C11  C12  N2   122.12  3.000
 9ZV  N2   C12  C13  118.20  3.000
 9ZV  C11  C12  C13  119.67  3.000
 9ZV  C15  C14  C19  118.95  3.000
 9ZV  C19  C14  C13  119.59  3.000
 9ZV  C15  C14  C13  121.46  3.000
 9ZV  H13  C19  C18  119.72  3.000
 9ZV  H13  C19  C14  119.60  3.000
 9ZV  C18  C19  C14  120.68  3.000
 9ZV  H14  C18  C19  119.81  3.000
 9ZV  H14  C18  C17  120.18  3.000
 9ZV  C19  C18  C17  120.02  3.000
 9ZV  H15  C16  C15  119.73  3.000
 9ZV  H15  C16  C17  120.06  3.000
 9ZV  C15  C16  C17  120.21  3.000
 9ZV  H16  C15  C16  119.76  3.000
 9ZV  H16  C15  C14  119.73  3.000
 9ZV  C16  C15  C14  120.50  3.000
 9ZV  C10  N3   C3   122.53  3.000
 9ZV  C3   N3   N2   116.13  3.000
 9ZV  C10  N3   N2   121.33  3.000
 9ZV  O    C    C1   111.40  3.000
 9ZV  O    C    O1   123.19  3.000
 9ZV  C1   C    O1   125.41  3.000
 9ZV  H17  O    C    110.06  3.000
 9ZV  C4   N    C3   120.20  3.000
 9ZV  H10  C2   H9   105.53  3.000
 9ZV  H10  C2   C3   109.04  3.000
 9ZV  H9   C2   C3   108.93  3.000
 9ZV  H10  C2   C1   110.66  3.000
 9ZV  H9   C2   C1   110.61  3.000
 9ZV  C3   C2   C1   111.86  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
 9ZV  CONST_01  C14  C15  C16  C17     0.00   0.0  0
 9ZV  CONST_02  C14  C19  C18  C17     0.00   0.0  0
 9ZV  CONST_03  C6   C7   C8   C9      0.00   0.0  0
 9ZV  CONST_04  C6   C5   C4   C9      0.00   0.0  0
 9ZV  CONST_05  C5   C6   C7   C8      0.00   0.0  0
 9ZV  CONST_06  C5   C4   C9   C8      0.00   0.0  0
 9ZV  CONST_07  C7   C8   C9   C4      0.00   0.0  0
 9ZV  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 9ZV  CONST_09  C16  C15  C14  C19     0.00   0.0  0
 9ZV  CONST_10  C16  C17  C18  C19     0.00   0.0  0
 9ZV  CONST_11  C15  C14  C19  C18     0.00   0.0  0
 9ZV  CONST_12  C15  C16  C17  C18     0.00   0.0  0
 9ZV  CONST_13  C5   C10  N3   N2    180.00   0.0  0
 9ZV  CONST_14  N1   C10  N3   N2      0.00   0.0  0
 9ZV  CONST_15  N    C3   N3   N2    180.00   0.0  0
 9ZV  CONST_16  C5   C10  N1   C11   180.00   0.0  0
 9ZV  CONST_17  N3   C10  N1   C11     0.00   0.0  0
 9ZV  CONST_18  C3   N3   C10  N1    180.00   0.0  0
 9ZV  CONST_19  C5   C10  N3   C3      0.00   0.0  0
 9ZV  CONST_20  N3   C3   N    C4      0.00   0.0  0
 9ZV  CONST_21  N    C3   N3   C10     0.00   0.0  0
 9ZV  CONST_22  C16  C15  C14  C13   180.00   0.0  0
 9ZV  CONST_23  C18  C19  C14  C13   180.00   0.0  0
 9ZV  CONST_24  C2   C3   N3   N2      0.00   0.0  0
 9ZV  CONST_25  C4   N    C3   C2    180.00   0.0  0
 9ZV  CONST_26  C10  N3   C3   C2    180.00   0.0  0
 9ZV  CONST_27  H16  C15  C16  C17   180.00   0.0  0
 9ZV  CONST_28  H13  C19  C18  C17   180.00   0.0  0
 9ZV  CONST_29  H12  C7   C8   C9    180.00   0.0  0
 9ZV  CONST_30  H11  C6   C7   C8    180.00   0.0  0
 9ZV  CONST_31  H5   C8   C9   C4    180.00   0.0  0
 9ZV  CONST_32  H4   C9   C4   C5    180.00   0.0  0
 9ZV  CONST_33  H15  C16  C15  C14   180.00   0.0  0
 9ZV  CONST_34  H14  C18  C19  C14   180.00   0.0  0
 9ZV  CONST_35  H3   C17  C18  C19   180.00   0.0  0
 9ZV  CONST_36  H17  O    C    O1      0.00   0.0  0
 9ZV  Var_01    C14  C13  C12  N2    104.98  30.0  3
 9ZV  Var_02    C15  C14  C13  C12   109.08  30.0  2
 9ZV  Var_03    N    C3   C2   C1     -1.50  30.0  1
 9ZV  Var_04    C    C1   C2   C3   -179.09  30.0  2
 9ZV  Var_05    C2   C1   C    O1     -1.57  30.0  3

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
 9ZV  plan-1  C13  0.020
 9ZV  plan-1  C17  0.020
 9ZV  plan-1  C14  0.020
 9ZV  plan-1  C19  0.020
 9ZV  plan-1  C18  0.020
 9ZV  plan-1  C16  0.020
 9ZV  plan-1  C15  0.020
 9ZV  plan-1  H3   0.020
 9ZV  plan-1  H13  0.020
 9ZV  plan-1  H14  0.020
 9ZV  plan-1  H15  0.020
 9ZV  plan-1  H16  0.020
 9ZV  plan-2  C13  0.020
 9ZV  plan-2  N2   0.020
 9ZV  plan-2  C11  0.020
 9ZV  plan-2  C9   0.020
 9ZV  plan-2  C8   0.020
 9ZV  plan-2  N1   0.020
 9ZV  plan-2  O2   0.020
 9ZV  plan-2  C3   0.020
 9ZV  plan-2  C4   0.020
 9ZV  plan-2  C5   0.020
 9ZV  plan-2  C6   0.020
 9ZV  plan-2  C7   0.020
 9ZV  plan-2  C10  0.020
 9ZV  plan-2  C12  0.020
 9ZV  plan-2  N3   0.020
 9ZV  plan-2  N    0.020
 9ZV  plan-2  H4   0.020
 9ZV  plan-2  H5   0.020
 9ZV  plan-2  H11  0.020
 9ZV  plan-2  H12  0.020
 9ZV  plan-2  C2   0.020
 9ZV  plan-3  O1   0.020
 9ZV  plan-3  C1   0.020
 9ZV  plan-3  C    0.020
 9ZV  plan-3  O    0.020
 9ZV  plan-3  H17  0.020

