# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 21:15:56 2022
#   Inital geometry file: a 91 line input string
#   Ligand name: 9-[(3-~{tert}-butyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C1=NO[C@@H](Cn2cnc3c(Cl)nc(N)nc23)C1
#
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
 GQ3  GQ3  9-[(3-~{tert}-butyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine  ligand  38  21  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GQ3
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
 GQ3  C15  C   CR5   0   0.287  -4.9301  32.4356  24.6141
 GQ3  C17  C   CR15  0   0.026  -4.5921  34.0971  23.0250
 GQ3  C20  C   CH3   0  -0.645  -5.3177  30.0028  24.6368
 GQ3  C21  C   CH3   0  -0.636  -5.6262  31.3199  26.7414
 GQ3  C02  C   CR15  0   0.116  -3.2989  35.6272  25.6456
 GQ3  C04  C   CR56  0   0.524  -1.8049  34.1855  24.9691
 GQ3  C06  C   CR6   0   0.555  -0.1195  32.7482  24.9994
 GQ3  C08  C   CR6   0   0.102  -0.6976  33.7383  26.9725
 GQ3  C09  C   CR56  0   0.121  -1.7046  34.4452  26.3409
 GQ3  C12  C   CH2   0  -0.352  -3.3930  35.0197  23.2046
 GQ3  C16  C   CH2   0  -0.600  -4.3092  32.6182  23.2601
 GQ3  C18  C   CT    0  -0.183  -4.8095  31.1955  25.4565
 GQ3  C19  C   CH3   0  -0.648  -3.3360  30.9719  25.8211
 GQ3  N01  N   N     0  -0.433  -2.6510  35.3549  26.7357
 GQ3  N03  N   NR5   0  -0.501  -2.8392  34.9563  24.5395
 GQ3  N05  N   N     0  -0.485  -1.0474  33.3664  24.2673
 GQ3  N07  N   N     0  -0.450   0.0766  32.9098  26.3273
 GQ3  N14  N   N     0  -0.123  -5.6220  33.4362  24.9750
 GQ3  O13  O   O     0  -0.411  -5.5810  34.4258  24.0137
 GQ3  CL1  CL  CL    0  -0.081  -0.4423  33.9309  28.6662
 GQ3  H1   H   HCH3  0   0.239  -5.2566  29.0914  25.2337
 GQ3  H2   H   HCH3  0   0.235  -6.3590  30.1392  24.3401
 GQ3  H3   H   HCH3  0   0.235  -4.7253  29.8447  23.7343
 GQ3  H4   H   HCH3  0   0.230  -5.2853  32.1557  27.3529
 GQ3  H5   H   HCH3  0   0.230  -6.6880  31.4606  26.5369
 GQ3  H6   H   HCH3  0   0.230  -5.5169  30.4089  27.3323
 GQ3  H7   H   HCR5  0   0.296  -4.1213  36.3224  25.5681
 GQ3  H8   H   HCH2  0   0.286  -2.6120  34.7566  22.4909
 GQ3  H9   H   HCH2  0   0.292  -3.6830  36.0516  23.0047
 GQ3  H10  H   HCH2  0   0.295  -4.8111  31.9826  22.5261
 GQ3  H11  H   HCH3  0   0.235  -2.9536  31.7937  26.4288
 GQ3  H12  H   HCH3  0   0.240  -3.2392  30.0546  26.4039
 GQ3  H13  H   HCH3  0   0.235  -2.7018  30.8729  24.9398
 GQ3  H14  H   HNH2  0   0.402   0.6584  31.7757  23.3842
 GQ3  H15  H   HNH2  0   0.403   1.4617  31.4665  24.8793
 GQ3  H16  H   HCH2  0   0.286  -3.2493  32.3639  23.2278
 GQ3  H17  H   HCR5  0   0.274  -5.0181  34.2871  22.0379
 GQ3  N10  N   NH2   0  -0.825   0.6873  31.8708  24.3838

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
 GQ3  C12  C17  single    1.524  0.020  1.524
 GQ3  C12  N03  single    1.447  0.020  1.447
 GQ3  C17  C16  single    1.524  0.020  1.524
 GQ3  C17  O13  single    1.436  0.020  1.436
 GQ3  N10  C06  single    1.342  0.020  1.342
 GQ3  N05  C06  aromatic  1.334  0.020  1.334
 GQ3  N05  C04  aromatic  1.318  0.020  1.318
 GQ3  C16  C15  single    1.501  0.020  1.501
 GQ3  C20  C18  single    1.534  0.020  1.534
 GQ3  O13  N14  single    1.380  0.020  1.380
 GQ3  N03  C04  aromatic  1.360  0.020  1.360
 GQ3  N03  C02  aromatic  1.373  0.020  1.373
 GQ3  C06  N07  aromatic  1.352  0.020  1.352
 GQ3  C15  N14  double    1.269  0.020  1.269
 GQ3  C15  C18  single    1.504  0.020  1.504
 GQ3  C04  C09  aromatic  1.400  0.020  1.400
 GQ3  C18  C19  single    1.534  0.020  1.534
 GQ3  C18  C21  single    1.528  0.020  1.528
 GQ3  C02  N01  aromatic  1.297  0.020  1.297
 GQ3  N07  C08  aromatic  1.305  0.020  1.305
 GQ3  C09  N01  aromatic  1.371  0.020  1.371
 GQ3  C09  C08  aromatic  1.383  0.020  1.383
 GQ3  C08  CL1  single    1.724  0.020  1.724
 GQ3  C20  H1   single    0.970  0.020  1.090
 GQ3  C20  H2   single    0.970  0.020  1.090
 GQ3  C20  H3   single    0.970  0.020  1.090
 GQ3  C21  H4   single    0.970  0.020  1.090
 GQ3  C21  H5   single    0.970  0.020  1.090
 GQ3  C21  H6   single    0.970  0.020  1.090
 GQ3  C02  H7   single    0.930  0.020  1.080
 GQ3  C12  H8   single    0.970  0.020  1.090
 GQ3  C12  H9   single    0.970  0.020  1.090
 GQ3  C16  H10  single    0.970  0.020  1.090
 GQ3  C19  H11  single    0.970  0.020  1.090
 GQ3  C19  H12  single    0.970  0.020  1.090
 GQ3  C19  H13  single    0.970  0.020  1.090
 GQ3  N10  H14  single    0.860  0.020  1.020
 GQ3  N10  H15  single    0.860  0.020  1.020
 GQ3  C16  H16  single    0.970  0.020  1.090
 GQ3  C17  H17  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
 GQ3  N14  C15  C18  122.32  3.000
 GQ3  C18  C15  C16  124.92  3.000
 GQ3  N14  C15  C16  112.72  3.000
 GQ3  H17  C17  O13  108.29  3.000
 GQ3  H17  C17  C16  112.39  3.000
 GQ3  O13  C17  C16  104.11  3.000
 GQ3  H17  C17  C12  107.95  3.000
 GQ3  O13  C17  C12  108.79  3.000
 GQ3  C16  C17  C12  115.05  3.000
 GQ3  H3   C20  H2   108.14  3.000
 GQ3  H3   C20  H1   107.52  3.000
 GQ3  H2   C20  H1   107.85  3.000
 GQ3  H3   C20  C18  112.01  3.000
 GQ3  H2   C20  C18  111.36  3.000
 GQ3  H1   C20  C18  109.79  3.000
 GQ3  H6   C21  H5   107.86  3.000
 GQ3  H6   C21  H4   107.75  3.000
 GQ3  H5   C21  H4   108.10  3.000
 GQ3  H6   C21  C18  109.51  3.000
 GQ3  H5   C21  C18  111.92  3.000
 GQ3  H4   C21  C18  111.53  3.000
 GQ3  H7   C02  N03  120.79  3.000
 GQ3  H7   C02  N01  125.17  3.000
 GQ3  N03  C02  N01  114.03  3.000
 GQ3  N05  C04  N03  128.41  3.000
 GQ3  N03  C04  C09  105.01  3.000
 GQ3  N05  C04  C09  126.58  3.000
 GQ3  N10  C06  N07  116.21  3.000
 GQ3  N07  C06  N05  125.77  3.000
 GQ3  N10  C06  N05  118.01  3.000
 GQ3  CL1  C08  N07  117.97  3.000
 GQ3  CL1  C08  C09  119.97  3.000
 GQ3  N07  C08  C09  122.06  3.000
 GQ3  N01  C09  C08  135.26  3.000
 GQ3  C08  C09  C04  113.89  3.000
 GQ3  N01  C09  C04  110.85  3.000
 GQ3  H9   C12  H8   107.39  3.000
 GQ3  H9   C12  N03  108.21  3.000
 GQ3  H8   C12  N03  108.62  3.000
 GQ3  H9   C12  C17  110.01  3.000
 GQ3  H8   C12  C17  109.91  3.000
 GQ3  N03  C12  C17  112.55  3.000
 GQ3  H16  C16  H10  106.91  3.000
 GQ3  H16  C16  C17  113.72  3.000
 GQ3  H10  C16  C17  112.05  3.000
 GQ3  H16  C16  C15  113.61  3.000
 GQ3  H10  C16  C15  110.18  3.000
 GQ3  C17  C16  C15  100.40  3.000
 GQ3  C19  C18  C21  108.99  3.000
 GQ3  C21  C18  C20  109.62  3.000
 GQ3  C19  C18  C20  109.38  3.000
 GQ3  C21  C18  C15  111.17  3.000
 GQ3  C19  C18  C15  109.29  3.000
 GQ3  C20  C18  C15  108.38  3.000
 GQ3  H13  C19  H12  107.68  3.000
 GQ3  H13  C19  H11  108.34  3.000
 GQ3  H12  C19  H11  107.73  3.000
 GQ3  H13  C19  C18  112.32  3.000
 GQ3  H12  C19  C18  109.55  3.000
 GQ3  H11  C19  C18  111.05  3.000
 GQ3  C09  N01  C02  104.01  3.000
 GQ3  C12  N03  C04  127.42  3.000
 GQ3  C04  N03  C02  106.09  3.000
 GQ3  C12  N03  C02  126.43  3.000
 GQ3  C06  N05  C04  113.30  3.000
 GQ3  C08  N07  C06  118.39  3.000
 GQ3  O13  N14  C15  110.56  3.000
 GQ3  N14  O13  C17  109.61  3.000
 GQ3  H15  N10  H14  118.36  3.000
 GQ3  H15  N10  C06  120.04  3.000
 GQ3  H14  N10  C06  120.08  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
 GQ3  CONST_01  N05  C04  N03  C02   180.00   0.0  0
 GQ3  CONST_02  C09  C04  N03  C02     0.00   0.0  0
 GQ3  CONST_03  C04  C09  N01  C02     0.00   0.0  0
 GQ3  CONST_04  C08  C09  N01  C02   180.00   0.0  0
 GQ3  CONST_05  N07  C06  N05  C04     0.00   0.0  0
 GQ3  CONST_06  N01  C02  N03  C04     0.00   0.0  0
 GQ3  CONST_07  N07  C08  C09  C04     0.00   0.0  0
 GQ3  CONST_08  N03  C04  N05  C06   180.00   0.0  0
 GQ3  CONST_09  C09  C04  N05  C06     0.00   0.0  0
 GQ3  CONST_10  C09  C08  N07  C06     0.00   0.0  0
 GQ3  CONST_11  N05  C06  N07  C08     0.00   0.0  0
 GQ3  CONST_12  N05  C04  C09  C08     0.00   0.0  0
 GQ3  CONST_13  N03  C04  C09  C08   180.00   0.0  0
 GQ3  CONST_14  N03  C02  N01  C09     0.00   0.0  0
 GQ3  CONST_15  N05  C04  C09  N01   180.00   0.0  0
 GQ3  CONST_16  N03  C04  C09  N01     0.00   0.0  0
 GQ3  CONST_17  N07  C08  C09  N01   180.00   0.0  0
 GQ3  CONST_18  N10  C06  N05  C04   180.00   0.0  0
 GQ3  CONST_19  CL1  C08  C09  C04   180.00   0.0  0
 GQ3  CONST_20  CL1  C08  N07  C06   180.00   0.0  0
 GQ3  CONST_21  N10  C06  N07  C08   180.00   0.0  0
 GQ3  CONST_22  C12  N03  C04  C09   180.00   0.0  0
 GQ3  CONST_23  N05  C04  N03  C12     0.00   0.0  0
 GQ3  CONST_24  N01  C02  N03  C12   180.00   0.0  0
 GQ3  CONST_25  CL1  C08  C09  N01     0.00   0.0  0
 GQ3  CONST_26  H7   C02  N03  C04   180.00   0.0  0
 GQ3  CONST_27  H14  N10  C06  N05     0.00   0.0  0
 GQ3  CONST_28  H15  N10  C06  N05   180.00   0.0  0
 GQ3  Var_01    N14  C15  C16  C17    10.42  30.0  1
 GQ3  Var_02    C04  N03  C12  C17    94.66  30.0  2
 GQ3  Var_03    C16  C15  C18  C20   -56.37  30.0  2
 GQ3  Var_04    H1   C20  C18  C15  -179.02  30.0  3
 GQ3  Var_05    H11  C19  C18  C15    63.03  30.0  3
 GQ3  Var_06    H4   C21  C18  C15   -60.63  30.0  3

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
 GQ3  chir_01  C17  C12  C16  O13  negativ

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
 GQ3  plan-1  C02  0.020
 GQ3  plan-1  C04  0.020
 GQ3  plan-1  C06  0.020
 GQ3  plan-1  C08  0.020
 GQ3  plan-1  C09  0.020
 GQ3  plan-1  C12  0.020
 GQ3  plan-1  N01  0.020
 GQ3  plan-1  N03  0.020
 GQ3  plan-1  N05  0.020
 GQ3  plan-1  N07  0.020
 GQ3  plan-1  CL1  0.020
 GQ3  plan-1  H7   0.020
 GQ3  plan-1  N10  0.020
 GQ3  plan-2  C06  0.020
 GQ3  plan-2  H14  0.020
 GQ3  plan-2  H15  0.020
 GQ3  plan-2  N10  0.020

