# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:50:07 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 5-methyl-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4
#
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
 YEX  YEX  5-methyl-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one  ligand  32  20  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YEX
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
 YEX  C1    C  CR15  0  -0.338   5.3567   0.0510  -0.0184
 YEX  C7    C  CR16  0  -0.331   1.4256  -1.9293   0.0016
 YEX  C8    C  CR16  0  -0.315   0.1225  -2.3677  -0.0014
 YEX  C2    C  CR15  0  -0.396   4.2749  -0.8538  -0.0263
 YEX  C19   C  CR16  0  -0.394   0.6635   0.3467  -0.0174
 YEX  C5    C  CR15  0  -0.061   4.8213   1.3180   0.0075
 YEX  C6    C  CR6   0   0.108   1.7220  -0.5589  -0.0073
 YEX  C9    C  CR66  0  -0.038  -0.9570  -1.4761  -0.0119
 YEX  C18   C  CR66  0   0.411  -0.6518  -0.1022  -0.0190
 YEX  C3    C  CR5   0   0.349   3.1053  -0.1145  -0.0063
 YEX  C11   C  CR16  0  -0.442  -3.3386  -1.0320  -0.0273
 YEX  C10   C  CR6   0   0.234  -2.3355  -1.9350  -0.0156
 YEX  C12   C  CR56  0   0.522  -3.0394   0.3599  -0.0336
 YEX  C15   C  CR5   0   0.674  -1.7381   2.1789  -0.0342
 YEX  C20   C  CH3   0  -0.752  -2.6283  -3.4015  -0.0082
 YEX  N13   N  N     0  -0.303  -3.8633   1.3588  -0.0429
 YEX  N4    N  NR15  0  -0.657   3.4721   1.2019   0.0135
 YEX  N14   N  NR15  0  -0.525  -3.0612   2.4508  -0.0461
 YEX  N17   N  N     0  -0.726  -1.7271   0.7830  -0.0284
 YEX  O16   O  O     0  -0.499  -0.7941   2.9496  -0.0305
 YEX  H1    H  HCR5  0   0.249   6.4067  -0.1933  -0.0306
 YEX  H2    H  HCR5  0   0.251   4.3439  -1.9301  -0.0462
 YEX  H5    H  HCR5  0   0.275   5.2960   2.2851   0.0219
 YEX  H8    H  HCR6  0   0.268  -0.0643  -3.4328   0.0058
 YEX  H19   H  HCR6  0   0.273   0.8408   1.4104  -0.0265
 YEX  H4    H  HNR5  0   0.418   2.8452   1.9886   0.0377
 YEX  H11   H  HCR6  0   0.279  -4.3790  -1.3266  -0.0294
 YEX  H201  H  HCH3  0   0.257  -2.2074  -3.8878   0.8738
 YEX  H202  H  HCH3  0   0.266  -3.7015  -3.5807  -0.0110
 YEX  H203  H  HCH3  0   0.258  -2.2017  -3.8966  -0.8825
 YEX  H14   H  HNR5  0   0.432  -3.4609   3.3761  -0.0397
 YEX  H7    H  HCR6  0   0.255   2.2236  -2.6590   0.0114

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
 YEX  C1   C2    aromatic  1.410  0.020  1.410
 YEX  C1   C5    aromatic  1.376  0.020  1.376
 YEX  C7   C8    aromatic  1.375  0.020  1.375
 YEX  C7   C6    aromatic  1.402  0.020  1.402
 YEX  C8   C9    aromatic  1.400  0.020  1.400
 YEX  C2   C3    aromatic  1.384  0.020  1.384
 YEX  C19  C6    aromatic  1.393  0.020  1.393
 YEX  C19  C18   aromatic  1.390  0.020  1.390
 YEX  C5   N4    aromatic  1.354  0.020  1.354
 YEX  C6   C3    single    1.453  0.020  1.453
 YEX  C9   C18   aromatic  1.407  0.020  1.407
 YEX  C9   C10   single    1.453  0.020  1.453
 YEX  C18  N17   single    1.393  0.020  1.393
 YEX  C3   N4    aromatic  1.367  0.020  1.367
 YEX  C11  C10   double    1.350  0.020  1.350
 YEX  C11  C12   single    1.424  0.020  1.424
 YEX  C10  C20   single    1.495  0.020  1.495
 YEX  C12  N13   double    1.295  0.020  1.295
 YEX  C12  N17   single    1.379  0.020  1.379
 YEX  C15  N14   single    1.351  0.020  1.351
 YEX  C15  N17   single    1.396  0.020  1.396
 YEX  C15  O16   double    1.219  0.020  1.219
 YEX  N13  N14   single    1.355  0.020  1.355
 YEX  C1   H1    single    0.930  0.020  1.080
 YEX  C2   H2    single    0.930  0.020  1.080
 YEX  C5   H5    single    0.930  0.020  1.080
 YEX  C7   H7    single    0.930  0.020  1.080
 YEX  C8   H8    single    0.930  0.020  1.080
 YEX  C19  H19   single    0.930  0.020  1.080
 YEX  N4   H4    single    0.860  0.020  1.020
 YEX  C11  H11   single    0.930  0.020  1.080
 YEX  C20  H201  single    0.970  0.020  1.090
 YEX  C20  H202  single    0.970  0.020  1.090
 YEX  C20  H203  single    0.970  0.020  1.090
 YEX  N14  H14   single    0.860  0.020  1.020

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
 YEX  H1    C1   C5    126.02  3.000
 YEX  H1    C1   C2    126.98  3.000
 YEX  C5    C1   C2    107.00  3.000
 YEX  H7    C7   C6    120.24  3.000
 YEX  H7    C7   C8    118.97  3.000
 YEX  C6    C7   C8    120.80  3.000
 YEX  H8    C8   C9    119.61  3.000
 YEX  H8    C8   C7    118.54  3.000
 YEX  C9    C8   C7    121.85  3.000
 YEX  H2    C2   C3    125.97  3.000
 YEX  H2    C2   C1    126.24  3.000
 YEX  C3    C2   C1    107.79  3.000
 YEX  H19   C19  C18   118.31  3.000
 YEX  H19   C19  C6    121.09  3.000
 YEX  C18   C19  C6    120.61  3.000
 YEX  H5    C5   N4    121.06  3.000
 YEX  H5    C5   C1    130.95  3.000
 YEX  N4    C5   C1    107.99  3.000
 YEX  C3    C6   C19   121.64  3.000
 YEX  C3    C6   C7    120.01  3.000
 YEX  C19   C6   C7    118.35  3.000
 YEX  C10   C9   C18   120.93  3.000
 YEX  C10   C9   C8    122.03  3.000
 YEX  C18   C9   C8    117.04  3.000
 YEX  N17   C18  C9    116.94  3.000
 YEX  N17   C18  C19   121.69  3.000
 YEX  C9    C18  C19   121.37  3.000
 YEX  N4    C3   C6    123.38  3.000
 YEX  N4    C3   C2    106.73  3.000
 YEX  C6    C3   C2    129.89  3.000
 YEX  H11   C11  C12   117.94  3.000
 YEX  H11   C11  C10   122.19  3.000
 YEX  C12   C11  C10   119.87  3.000
 YEX  C20   C10  C11   120.71  3.000
 YEX  C20   C10  C9    119.70  3.000
 YEX  C11   C10  C9    119.59  3.000
 YEX  N17   C12  N13   111.65  3.000
 YEX  N17   C12  C11   120.00  3.000
 YEX  N13   C12  C11   128.35  3.000
 YEX  O16   C15  N17   128.78  3.000
 YEX  O16   C15  N14   129.15  3.000
 YEX  N17   C15  N14   102.07  3.000
 YEX  H203  C20  H202  107.98  3.000
 YEX  H203  C20  H201  107.12  3.000
 YEX  H202  C20  H201  108.00  3.000
 YEX  H203  C20  C10   111.36  3.000
 YEX  H202  C20  C10   110.77  3.000
 YEX  H201  C20  C10   111.44  3.000
 YEX  N14   N13  C12   104.19  3.000
 YEX  H4    N4   C3    125.88  3.000
 YEX  H4    N4   C5    123.63  3.000
 YEX  C3    N4   C5    110.49  3.000
 YEX  H14   N14  N13   120.34  3.000
 YEX  H14   N14  C15   124.98  3.000
 YEX  N13   N14  C15   114.68  3.000
 YEX  C15   N17  C12   107.41  3.000
 YEX  C15   N17  C18   129.92  3.000
 YEX  C12   N17  C18   122.67  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
 YEX  CONST_01  C6    C3   C2   C1   180.00   0.0  0
 YEX  CONST_02  N4    C3   C2   C1     0.00   0.0  0
 YEX  CONST_03  C3    N4   C5   C1     0.00   0.0  0
 YEX  CONST_04  C18   C9   C8   C7     0.00   0.0  0
 YEX  CONST_05  C18   C19  C6   C7     0.00   0.0  0
 YEX  CONST_06  C2    C3   C6   C7     0.00   0.0  0
 YEX  CONST_07  N4    C3   C6   C7   180.00   0.0  0
 YEX  CONST_08  C19   C6   C7   C8     0.00   0.0  0
 YEX  CONST_09  C3    C6   C7   C8   180.00   0.0  0
 YEX  CONST_10  C19   C18  C9   C8     0.00   0.0  0
 YEX  CONST_11  N4    C5   C1   C2     0.00   0.0  0
 YEX  CONST_12  C19   C6   C3   C2   180.00   0.0  0
 YEX  CONST_13  C5    N4   C3   C2     0.00   0.0  0
 YEX  CONST_14  N4    C3   C6   C19    0.00   0.0  0
 YEX  CONST_15  C3    C2   C1   C5     0.00   0.0  0
 YEX  CONST_16  C6    C3   N4   C5   180.00   0.0  0
 YEX  CONST_17  C9    C8   C7   C6     0.00   0.0  0
 YEX  CONST_18  C9    C18  C19  C6     0.00   0.0  0
 YEX  CONST_19  C3    C6   C19  C18  180.00   0.0  0
 YEX  CONST_20  C11   C12  N17  C18    0.00   0.0  0
 YEX  CONST_21  N13   C12  N17  C18  180.00   0.0  0
 YEX  CONST_22  N14   C15  N17  C18  180.00   0.0  0
 YEX  CONST_23  N14   N13  C12  C11  180.00   0.0  0
 YEX  CONST_24  C15   N17  C12  C11  180.00   0.0  0
 YEX  CONST_25  C15   N14  N13  C12    0.00   0.0  0
 YEX  CONST_26  N14   C15  N17  C12    0.00   0.0  0
 YEX  CONST_27  N13   C12  N17  C15    0.00   0.0  0
 YEX  CONST_28  N17   C15  N14  N13    0.00   0.0  0
 YEX  CONST_29  N17   C12  N13  N14    0.00   0.0  0
 YEX  CONST_30  O16   C15  N17  C18    0.00   0.0  0
 YEX  CONST_31  O16   C15  N17  C12  180.00   0.0  0
 YEX  CONST_32  O16   C15  N14  N13  180.00   0.0  0
 YEX  CONST_33  H4    N4   C5   C1   180.00   0.0  0
 YEX  CONST_34  H19   C19  C6   C7   180.00   0.0  0
 YEX  CONST_35  H5    C5   C1   C2   180.00   0.0  0
 YEX  CONST_36  H7    C7   C6   C19  180.00   0.0  0
 YEX  CONST_37  H2    C2   C1   C5   180.00   0.0  0
 YEX  CONST_38  H8    C8   C7   C6   180.00   0.0  0
 YEX  CONST_39  H1    C1   C2   C3   180.00   0.0  0
 YEX  CONST_40  H14   N14  N13  C12  180.00   0.0  0
 YEX  Var_01    H201  C20  C10  C9    59.68  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
 YEX  plan-1  C1   0.020
 YEX  plan-1  C2   0.020
 YEX  plan-1  C5   0.020
 YEX  plan-1  C6   0.020
 YEX  plan-1  C3   0.020
 YEX  plan-1  N4   0.020
 YEX  plan-1  H1   0.020
 YEX  plan-1  H2   0.020
 YEX  plan-1  H5   0.020
 YEX  plan-1  H4   0.020
 YEX  plan-2  C7   0.020
 YEX  plan-2  C8   0.020
 YEX  plan-2  C19  0.020
 YEX  plan-2  C6   0.020
 YEX  plan-2  C9   0.020
 YEX  plan-2  C18  0.020
 YEX  plan-2  C3   0.020
 YEX  plan-2  C11  0.020
 YEX  plan-2  C10  0.020
 YEX  plan-2  C12  0.020
 YEX  plan-2  C15  0.020
 YEX  plan-2  C20  0.020
 YEX  plan-2  N13  0.020
 YEX  plan-2  N14  0.020
 YEX  plan-2  N17  0.020
 YEX  plan-2  O16  0.020
 YEX  plan-2  H8   0.020
 YEX  plan-2  H19  0.020
 YEX  plan-2  H11  0.020
 YEX  plan-2  H14  0.020
 YEX  plan-2  H7   0.020

