# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 05:59:22 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2cnc3[nH]ccc3c2
#
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
 6JC  6JC  5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine  ligand  27  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6JC
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
 6JC  C1    C  CR6   0  -0.068  -0.1026   0.1335  -0.0752
 6JC  C2    C  CR16  0  -0.123   0.4546   1.1718  -0.8450
 6JC  N4    N  N     0  -0.419   1.7504   1.3828  -0.9969
 6JC  C5    C  CR16  0  -0.280   0.7533  -0.7478   0.5752
 6JC  N7    N  NR15  0  -0.662   3.9004   0.5373  -0.3751
 6JC  C9    C  CR15  0   0.003   4.3584  -0.5014   0.3882
 6JC  C11   C  CR15  0  -0.451   3.3079  -1.2057   0.9017
 6JC  C13   C  CR56  0   0.030   2.1242  -0.5641   0.4280
 6JC  C14   C  CR56  0   0.462   2.5412   0.5269  -0.3701
 6JC  C15   C  CR5   0  -0.184  -1.5569  -0.0075   0.0226
 6JC  C16   C  CR5   0   0.419  -2.3091  -1.1251  -0.1626
 6JC  O17   O  O     0  -0.346  -3.5938  -0.8304   0.0490
 6JC  N18   N  N     0  -0.182  -3.7210   0.4885   0.3780
 6JC  C19   C  CR5   0   0.249  -2.5210   0.9887   0.3637
 6JC  C20   C  CH3   0  -0.749  -2.2836   2.4194   0.6916
 6JC  C24   C  CH3   0  -0.762  -1.9724  -2.5156  -0.5407
 6JC  H2    H  HCR6  0   0.252  -0.2035   1.8557  -1.3703
 6JC  H5    H  HCR6  0   0.260   0.3580  -1.5477   1.1900
 6JC  H7    H  HNR5  0   0.413   4.4772   1.2078  -0.8565
 6JC  H9    H  HCR5  0   0.290   5.4173  -0.6624   0.5086
 6JC  H11   H  HCR5  0   0.255   3.3735  -2.0739   1.5370
 6JC  H202  H  HCH3  0   0.259  -1.9381   2.9706  -0.1834
 6JC  H203  H  HCH3  0   0.265  -3.1960   2.8923   1.0494
 6JC  H201  H  HCH3  0   0.259  -1.5169   2.5168   1.4602
 6JC  H241  H  HCH3  0   0.273  -2.6419  -2.8858  -1.3172
 6JC  H243  H  HCH3  0   0.264  -0.9530  -2.5642  -0.9176
 6JC  H242  H  HCH3  0   0.272  -2.0479  -3.1896   0.3139

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
 6JC  C24  C16   single    1.480  0.020  1.480
 6JC  N4   C2    aromatic  1.322  0.020  1.322
 6JC  N4   C14   aromatic  1.323  0.020  1.323
 6JC  C2   C1    aromatic  1.407  0.020  1.407
 6JC  C16  O17   aromatic  1.335  0.020  1.335
 6JC  C16  C15   aromatic  1.360  0.020  1.360
 6JC  O17  N18   aromatic  1.365  0.020  1.365
 6JC  C14  N7    aromatic  1.359  0.020  1.359
 6JC  C14  C13   aromatic  1.415  0.020  1.415
 6JC  C15  C1    single    1.464  0.020  1.464
 6JC  C15  C19   aromatic  1.428  0.020  1.428
 6JC  C1   C5    aromatic  1.390  0.020  1.390
 6JC  N7   C9    aromatic  1.368  0.020  1.368
 6JC  N18  C19   aromatic  1.300  0.020  1.300
 6JC  C19  C20   single    1.487  0.020  1.487
 6JC  C13  C5    aromatic  1.391  0.020  1.391
 6JC  C13  C11   aromatic  1.427  0.020  1.427
 6JC  C9   C11   aromatic  1.365  0.020  1.365
 6JC  C2   H2    single    0.930  0.020  1.080
 6JC  C5   H5    single    0.930  0.020  1.080
 6JC  N7   H7    single    0.860  0.020  1.020
 6JC  C9   H9    single    0.930  0.020  1.080
 6JC  C11  H11   single    0.930  0.020  1.080
 6JC  C20  H202  single    0.970  0.020  1.090
 6JC  C20  H203  single    0.970  0.020  1.090
 6JC  C20  H201  single    0.970  0.020  1.090
 6JC  C24  H241  single    0.970  0.020  1.090
 6JC  C24  H243  single    0.970  0.020  1.090
 6JC  C24  H242  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
 6JC  C15   C1   C5    121.27  3.000
 6JC  C5    C1   C2    118.68  3.000
 6JC  C15   C1   C2    120.05  3.000
 6JC  H2    C2   N4    116.01  3.000
 6JC  H2    C2   C1    119.32  3.000
 6JC  N4    C2   C1    124.66  3.000
 6JC  C14   N4   C2    115.36  3.000
 6JC  H5    C5   C13   121.14  3.000
 6JC  H5    C5   C1    120.59  3.000
 6JC  C13   C5   C1    118.26  3.000
 6JC  H7    N7   C14   125.43  3.000
 6JC  H7    N7   C9    125.49  3.000
 6JC  C14   N7   C9    109.08  3.000
 6JC  H9    C9   C11   129.57  3.000
 6JC  H9    C9   N7    120.31  3.000
 6JC  C11   C9   N7    110.12  3.000
 6JC  H11   C11  C13   127.46  3.000
 6JC  H11   C11  C9    126.19  3.000
 6JC  C13   C11  C9    106.35  3.000
 6JC  C14   C13  C11   106.82  3.000
 6JC  C11   C13  C5    136.29  3.000
 6JC  C14   C13  C5    116.88  3.000
 6JC  C13   C14  N7    107.63  3.000
 6JC  C13   C14  N4    126.15  3.000
 6JC  N7    C14  N4    126.22  3.000
 6JC  C19   C15  C16   103.44  3.000
 6JC  C19   C15  C1    128.27  3.000
 6JC  C16   C15  C1    128.27  3.000
 6JC  C24   C16  O17   117.83  3.000
 6JC  O17   C16  C15   109.23  3.000
 6JC  C24   C16  C15   132.94  3.000
 6JC  N18   O17  C16   109.95  3.000
 6JC  C19   N18  O17   106.44  3.000
 6JC  C20   C19  N18   121.00  3.000
 6JC  C20   C19  C15   128.04  3.000
 6JC  N18   C19  C15   110.95  3.000
 6JC  H201  C20  H203  108.60  3.000
 6JC  H201  C20  H202  107.32  3.000
 6JC  H203  C20  H202  108.06  3.000
 6JC  H201  C20  C19   110.72  3.000
 6JC  H203  C20  C19   110.91  3.000
 6JC  H202  C20  C19   111.10  3.000
 6JC  H242  C24  H243  107.97  3.000
 6JC  H242  C24  H241  107.79  3.000
 6JC  H243  C24  H241  108.28  3.000
 6JC  H242  C24  C16   111.38  3.000
 6JC  H243  C24  C16   110.10  3.000
 6JC  H241  C24  C16   111.19  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
 6JC  CONST_01  C14   N4   C2   C1      0.00   0.0  0
 6JC  CONST_02  O17   C16  C15  C1    180.00   0.0  0
 6JC  CONST_03  N18   C19  C15  C1    180.00   0.0  0
 6JC  CONST_04  C14   C13  C5   C1      0.00   0.0  0
 6JC  CONST_05  C11   C13  C5   C1    180.00   0.0  0
 6JC  CONST_06  N7    C14  N4   C2    180.00   0.0  0
 6JC  CONST_07  C13   C14  N4   C2      0.00   0.0  0
 6JC  CONST_10  C13   C5   C1   C2      0.00   0.0  0
 6JC  CONST_11  C15   C1   C2   N4    180.00   0.0  0
 6JC  CONST_12  C5    C1   C2   N4      0.00   0.0  0
 6JC  CONST_13  C9    N7   C14  N4    180.00   0.0  0
 6JC  CONST_14  C5    C13  C14  N4      0.00   0.0  0
 6JC  CONST_15  C11   C13  C14  N4    180.00   0.0  0
 6JC  CONST_18  N7    C14  C13  C5    180.00   0.0  0
 6JC  CONST_19  C9    C11  C13  C5    180.00   0.0  0
 6JC  CONST_20  C11   C13  C14  N7      0.00   0.0  0
 6JC  CONST_21  C13   C11  C9   N7      0.00   0.0  0
 6JC  CONST_22  C13   C14  N7   C9      0.00   0.0  0
 6JC  CONST_23  C14   C13  C11  C9      0.00   0.0  0
 6JC  CONST_24  C14   N7   C9   C11     0.00   0.0  0
 6JC  CONST_25  C15   C1   C5   C13   180.00   0.0  0
 6JC  CONST_26  N18   O17  C16  C15     0.00   0.0  0
 6JC  CONST_27  O17   N18  C19  C15     0.00   0.0  0
 6JC  CONST_28  C19   N18  O17  C16     0.00   0.0  0
 6JC  CONST_29  N18   C19  C15  C16     0.00   0.0  0
 6JC  CONST_30  C19   C15  C16  O17     0.00   0.0  0
 6JC  CONST_31  C24   C16  C15  C1      0.00   0.0  0
 6JC  CONST_32  C20   C19  C15  C1      0.00   0.0  0
 6JC  CONST_33  C20   C19  C15  C16   180.00   0.0  0
 6JC  CONST_34  C20   C19  N18  O17   180.00   0.0  0
 6JC  CONST_35  C24   C16  O17  N18   180.00   0.0  0
 6JC  CONST_36  C24   C16  C15  C19   180.00   0.0  0
 6JC  CONST_37  H5    C5   C1   C2    180.00   0.0  0
 6JC  CONST_38  H7    N7   C14  N4      0.00   0.0  0
 6JC  CONST_39  H2    C2   C1   C5    180.00   0.0  0
 6JC  CONST_40  H11   C11  C13  C5      0.00   0.0  0
 6JC  CONST_41  H9    C9   C11  C13   180.00   0.0  0
 6JC  Var_01    H241  C24  C16  C15  -133.48  30.0  2
 6JC  Var_02    H202  C20  C19  C15    68.03  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
 6JC  plan-1  C1   0.020
 6JC  plan-1  C15  0.020
 6JC  plan-1  C16  0.020
 6JC  plan-1  O17  0.020
 6JC  plan-1  N18  0.020
 6JC  plan-1  C19  0.020
 6JC  plan-1  C20  0.020
 6JC  plan-1  C24  0.020
 6JC  plan-2  C1   0.020
 6JC  plan-2  C2   0.020
 6JC  plan-2  N4   0.020
 6JC  plan-2  C5   0.020
 6JC  plan-2  N7   0.020
 6JC  plan-2  C9   0.020
 6JC  plan-2  C11  0.020
 6JC  plan-2  C13  0.020
 6JC  plan-2  C14  0.020
 6JC  plan-2  C15  0.020
 6JC  plan-2  H2   0.020
 6JC  plan-2  H5   0.020
 6JC  plan-2  H7   0.020
 6JC  plan-2  H9   0.020
 6JC  plan-2  H11  0.020

