# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 20:07:32 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: 9-[(3-~{tert}-butyl-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)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
#
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
 GQ0  GQ0  9-[(3-~{tert}-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine  ligand  36  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_GQ0
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
 GQ0  C15  C   CR5   0   0.324  -5.4628  -12.9693  -24.9910
 GQ0  C17  C   CR5   0   0.449  -4.2570  -11.3829  -25.8813
 GQ0  C20  C   CH3   0  -0.636  -5.6207  -15.4062  -25.3596
 GQ0  C21  C   CH3   0  -0.639  -7.4206  -14.2351  -24.0780
 GQ0  C02  C   CR15  0   0.118  -2.8122   -8.5141  -24.8202
 GQ0  C04  C   CR56  0   0.534  -1.5269  -10.2725  -24.6255
 GQ0  C06  C   CR6   0   0.558   0.0398  -11.6489  -23.8872
 GQ0  C08  C   CR6   0   0.114  -0.1966   -9.6437  -22.8198
 GQ0  C09  C   CR56  0   0.113  -1.2276   -9.2926  -23.6732
 GQ0  C12  C   CH2   0  -0.449  -3.2558  -10.4229  -26.4249
 GQ0  C16  C   CR15  0  -0.498  -4.1642  -12.6713  -25.4908
 GQ0  C18  C   CT    0  -0.197  -5.9243  -14.2648  -24.3839
 GQ0  C19  C   CH3   0  -0.633  -5.1391  -14.4822  -23.0837
 GQ0  N01  N   N     0  -0.432  -2.0473   -8.2023  -23.8207
 GQ0  N03  N   NR5   0  -0.503  -2.5451   -9.7485  -25.3580
 GQ0  N05  N   N     0  -0.482  -0.9388  -11.4418  -24.7707
 GQ0  N07  N   N     0  -0.452   0.4247  -10.7861  -22.9201
 GQ0  N14  N   N     0  -0.175  -6.2402  -11.9303  -25.0954
 GQ0  O13  O   O     0  -0.336  -5.4934  -10.9336  -25.6501
 GQ0  CL1  CL  CL    0  -0.079   0.3022   -8.5599  -21.5767
 GQ0  H1   H   HCH3  0   0.234  -4.5546  -15.4789  -25.5794
 GQ0  H2   H   HCH3  0   0.236  -5.9333  -16.3572  -24.9251
 GQ0  H3   H   HCH3  0   0.234  -6.1530  -15.2764  -26.3032
 GQ0  H4   H   HCH3  0   0.232  -7.7164  -15.1831  -23.6262
 GQ0  H5   H   HCH3  0   0.231  -7.6760  -13.4392  -23.3782
 GQ0  H6   H   HCH3  0   0.231  -8.0152  -14.0973  -24.9819
 GQ0  H7   H   HCR5  0   0.300  -3.5928   -7.8903  -25.2315
 GQ0  H8   H   HCH2  0   0.313  -2.5334  -10.9571  -27.0403
 GQ0  H9   H   HCH2  0   0.320  -3.7319   -9.6703  -27.0533
 GQ0  H10  H   HCR5  0   0.282  -3.3006  -13.3127  -25.5401
 GQ0  H11  H   HCH3  0   0.234  -4.0630  -14.5109  -23.2619
 GQ0  H12  H   HCH3  0   0.234  -5.3409  -13.6891  -22.3620
 GQ0  H13  H   HCH3  0   0.235  -5.4275  -15.4322  -22.6305
 GQ0  H14  H   HNH2  0   0.403   0.5279  -13.4559  -24.6941
 GQ0  H15  H   HNH2  0   0.404   1.5047  -12.9642  -23.3595
 GQ0  N10  N   NH2   0  -0.823   0.6959  -12.8174  -23.9367

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
 GQ0  C12  C17  single    1.490  0.020  1.490
 GQ0  C12  N03  single    1.449  0.020  1.449
 GQ0  C17  O13  aromatic  1.336  0.020  1.336
 GQ0  C17  C16  aromatic  1.349  0.020  1.349
 GQ0  O13  N14  aromatic  1.363  0.020  1.363
 GQ0  N10  C06  single    1.341  0.020  1.341
 GQ0  N05  C06  aromatic  1.335  0.020  1.335
 GQ0  N05  C04  aromatic  1.317  0.020  1.317
 GQ0  C16  C15  aromatic  1.423  0.020  1.423
 GQ0  C21  C18  single    1.528  0.020  1.528
 GQ0  N14  C15  aromatic  1.302  0.020  1.302
 GQ0  N03  C04  aromatic  1.359  0.020  1.359
 GQ0  N03  C02  aromatic  1.373  0.020  1.373
 GQ0  C15  C18  single    1.503  0.020  1.503
 GQ0  C06  N07  aromatic  1.352  0.020  1.352
 GQ0  C04  C09  aromatic  1.399  0.020  1.399
 GQ0  C18  C20  single    1.532  0.020  1.532
 GQ0  C18  C19  single    1.534  0.020  1.534
 GQ0  C02  N01  aromatic  1.297  0.020  1.297
 GQ0  N07  C08  aromatic  1.304  0.020  1.304
 GQ0  C09  N01  aromatic  1.372  0.020  1.372
 GQ0  C09  C08  aromatic  1.384  0.020  1.384
 GQ0  C08  CL1  single    1.723  0.020  1.723
 GQ0  C20  H1   single    0.970  0.020  1.090
 GQ0  C20  H2   single    0.970  0.020  1.090
 GQ0  C20  H3   single    0.970  0.020  1.090
 GQ0  C21  H4   single    0.970  0.020  1.090
 GQ0  C21  H5   single    0.970  0.020  1.090
 GQ0  C21  H6   single    0.970  0.020  1.090
 GQ0  C02  H7   single    0.930  0.020  1.080
 GQ0  C12  H8   single    0.970  0.020  1.090
 GQ0  C12  H9   single    0.970  0.020  1.090
 GQ0  C16  H10  single    0.930  0.020  1.080
 GQ0  C19  H11  single    0.970  0.020  1.090
 GQ0  C19  H12  single    0.970  0.020  1.090
 GQ0  C19  H13  single    0.970  0.020  1.090
 GQ0  N10  H14  single    0.860  0.020  1.020
 GQ0  N10  H15  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
 GQ0  N14  C15  C18  122.47  3.000
 GQ0  C18  C15  C16  127.05  3.000
 GQ0  N14  C15  C16  110.47  3.000
 GQ0  O13  C17  C16  109.56  3.000
 GQ0  C16  C17  C12  132.42  3.000
 GQ0  O13  C17  C12  117.93  3.000
 GQ0  H3   C20  H2   107.95  3.000
 GQ0  H3   C20  H1   108.08  3.000
 GQ0  H2   C20  H1   107.58  3.000
 GQ0  H3   C20  C18  111.44  3.000
 GQ0  H2   C20  C18  109.82  3.000
 GQ0  H1   C20  C18  111.82  3.000
 GQ0  H6   C21  H5   108.18  3.000
 GQ0  H6   C21  H4   107.77  3.000
 GQ0  H5   C21  H4   107.76  3.000
 GQ0  H6   C21  C18  111.75  3.000
 GQ0  H5   C21  C18  111.85  3.000
 GQ0  H4   C21  C18  109.36  3.000
 GQ0  H7   C02  N03  120.70  3.000
 GQ0  H7   C02  N01  125.51  3.000
 GQ0  N03  C02  N01  113.79  3.000
 GQ0  N05  C04  N03  128.13  3.000
 GQ0  N03  C04  C09  104.90  3.000
 GQ0  N05  C04  C09  126.98  3.000
 GQ0  N10  C06  N07  116.31  3.000
 GQ0  N07  C06  N05  125.68  3.000
 GQ0  N10  C06  N05  118.00  3.000
 GQ0  CL1  C08  N07  117.94  3.000
 GQ0  CL1  C08  C09  120.07  3.000
 GQ0  N07  C08  C09  121.99  3.000
 GQ0  N01  C09  C08  135.49  3.000
 GQ0  C08  C09  C04  113.68  3.000
 GQ0  N01  C09  C04  110.84  3.000
 GQ0  H9   C12  H8   107.62  3.000
 GQ0  H9   C12  N03  108.51  3.000
 GQ0  H8   C12  N03  108.61  3.000
 GQ0  H9   C12  C17  111.21  3.000
 GQ0  H8   C12  C17  109.63  3.000
 GQ0  N03  C12  C17  111.16  3.000
 GQ0  H10  C16  C17  127.63  3.000
 GQ0  H10  C16  C15  128.55  3.000
 GQ0  C17  C16  C15  103.82  3.000
 GQ0  C19  C18  C21  109.54  3.000
 GQ0  C19  C18  C20  109.43  3.000
 GQ0  C21  C18  C20  109.64  3.000
 GQ0  C19  C18  C15  107.89  3.000
 GQ0  C20  C18  C15  108.90  3.000
 GQ0  C21  C18  C15  111.40  3.000
 GQ0  H13  C19  H12  108.01  3.000
 GQ0  H13  C19  H11  107.79  3.000
 GQ0  H12  C19  H11  108.03  3.000
 GQ0  H13  C19  C18  109.88  3.000
 GQ0  H12  C19  C18  111.27  3.000
 GQ0  H11  C19  C18  111.72  3.000
 GQ0  C09  N01  C02  104.13  3.000
 GQ0  C12  N03  C04  125.80  3.000
 GQ0  C04  N03  C02  106.34  3.000
 GQ0  C12  N03  C02  127.72  3.000
 GQ0  C06  N05  C04  113.09  3.000
 GQ0  C08  N07  C06  118.58  3.000
 GQ0  O13  N14  C15  106.80  3.000
 GQ0  N14  O13  C17  109.36  3.000
 GQ0  H15  N10  H14  118.36  3.000
 GQ0  H15  N10  C06  120.00  3.000
 GQ0  H14  N10  C06  119.98  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
 GQ0  CONST_01  O13  C17  C16  C15     0.00   0.0  0
 GQ0  CONST_02  C17  O13  N14  C15     0.00   0.0  0
 GQ0  CONST_03  N14  C15  C16  C17     0.00   0.0  0
 GQ0  CONST_04  N05  C04  N03  C02   180.00   0.0  0
 GQ0  CONST_05  C09  C04  N03  C02     0.00   0.0  0
 GQ0  CONST_06  C04  C09  N01  C02     0.00   0.0  0
 GQ0  CONST_07  C08  C09  N01  C02   180.00   0.0  0
 GQ0  CONST_08  N07  C06  N05  C04     0.00   0.0  0
 GQ0  CONST_09  N01  C02  N03  C04     0.00   0.0  0
 GQ0  CONST_10  N07  C08  C09  C04     0.00   0.0  0
 GQ0  CONST_11  N03  C04  N05  C06   180.00   0.0  0
 GQ0  CONST_12  C09  C04  N05  C06     0.00   0.0  0
 GQ0  CONST_13  C09  C08  N07  C06     0.00   0.0  0
 GQ0  CONST_14  N05  C06  N07  C08     0.00   0.0  0
 GQ0  CONST_15  N05  C04  C09  C08     0.00   0.0  0
 GQ0  CONST_16  N03  C04  C09  C08   180.00   0.0  0
 GQ0  CONST_17  N03  C02  N01  C09     0.00   0.0  0
 GQ0  CONST_18  N14  O13  C17  C16     0.00   0.0  0
 GQ0  CONST_19  O13  N14  C15  C16     0.00   0.0  0
 GQ0  CONST_20  N05  C04  C09  N01   180.00   0.0  0
 GQ0  CONST_21  N03  C04  C09  N01     0.00   0.0  0
 GQ0  CONST_22  N07  C08  C09  N01   180.00   0.0  0
 GQ0  CONST_23  C12  C17  C16  C15   180.00   0.0  0
 GQ0  CONST_24  C18  C15  C16  C17   180.00   0.0  0
 GQ0  CONST_25  N10  C06  N05  C04   180.00   0.0  0
 GQ0  CONST_26  CL1  C08  C09  C04   180.00   0.0  0
 GQ0  CONST_27  CL1  C08  N07  C06   180.00   0.0  0
 GQ0  CONST_28  N10  C06  N07  C08   180.00   0.0  0
 GQ0  CONST_29  C12  N03  C04  C09   180.00   0.0  0
 GQ0  CONST_30  N14  O13  C17  C12   180.00   0.0  0
 GQ0  CONST_31  N05  C04  N03  C12     0.00   0.0  0
 GQ0  CONST_32  N01  C02  N03  C12   180.00   0.0  0
 GQ0  CONST_33  O13  N14  C15  C18   180.00   0.0  0
 GQ0  CONST_34  CL1  C08  C09  N01     0.00   0.0  0
 GQ0  CONST_35  H7   C02  N03  C04   180.00   0.0  0
 GQ0  CONST_36  H10  C16  C15  N14   180.00   0.0  0
 GQ0  CONST_37  H14  N10  C06  N05     0.00   0.0  0
 GQ0  CONST_38  H15  N10  C06  N05   180.00   0.0  0
 GQ0  Var_01    C04  N03  C12  C17    78.34  30.0  2
 GQ0  Var_02    N03  C12  C17  C16   -86.18  30.0  1
 GQ0  Var_03    C16  C15  C18  C20   -54.01  30.0  3
 GQ0  Var_04    H4   C21  C18  C15  -179.16  30.0  3
 GQ0  Var_05    H1   C20  C18  C15    59.61  30.0  3
 GQ0  Var_06    H11  C19  C18  C15   -58.67  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
 GQ0  plan-1  C15  0.020
 GQ0  plan-1  C17  0.020
 GQ0  plan-1  C12  0.020
 GQ0  plan-1  C16  0.020
 GQ0  plan-1  C18  0.020
 GQ0  plan-1  N14  0.020
 GQ0  plan-1  O13  0.020
 GQ0  plan-1  H10  0.020
 GQ0  plan-2  C02  0.020
 GQ0  plan-2  C04  0.020
 GQ0  plan-2  C06  0.020
 GQ0  plan-2  C08  0.020
 GQ0  plan-2  C09  0.020
 GQ0  plan-2  C12  0.020
 GQ0  plan-2  N01  0.020
 GQ0  plan-2  N03  0.020
 GQ0  plan-2  N05  0.020
 GQ0  plan-2  N07  0.020
 GQ0  plan-2  CL1  0.020
 GQ0  plan-2  H7   0.020
 GQ0  plan-2  N10  0.020
 GQ0  plan-3  C06  0.020
 GQ0  plan-3  H14  0.020
 GQ0  plan-3  H15  0.020
 GQ0  plan-3  N10  0.020

