# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:06:07 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]cnc23
#
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
 36Q  36Q  (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol  ligand  35  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_36Q
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
 36Q  C4   C  CR6   0   0.133  -2.3502  -0.0549  -0.0962
 36Q  C5   C  CR16  0  -0.305  -1.8074   0.9710  -0.8653
 36Q  C6   C  CR16  0  -0.233  -1.7886   2.2781  -0.3979
 36Q  C7   C  CH2   0  -0.506  -2.2652  -1.4836  -0.5481
 36Q  C8   C  CH1   0  -0.119  -0.9775  -2.1584  -0.0374
 36Q  C10  C  CH2   0  -0.158  -0.8895  -3.6174  -0.4478
 36Q  N12  N  NH1   0  -0.651   0.2022  -1.4487  -0.4848
 36Q  C13  C  CR6   0   0.519   0.8072  -0.4683   0.2025
 36Q  C15  C  CR56  0   0.460   2.3090   1.3617   0.4000
 36Q  C21  C  CR16  0   0.043   1.1374   0.7188   2.1415
 36Q  C1   C  CR16  0  -0.270  -2.3272   2.5802   0.8453
 36Q  C2   C  CR16  0  -0.240  -2.8901   1.5683   1.6128
 36Q  C3   C  CR16  0  -0.291  -2.8975   0.2629   1.1441
 36Q  O11  O  OH1   0  -0.674  -0.8143  -3.6932  -1.8536
 36Q  C14  C  CR56  0  -0.009   1.7617   0.3712  -0.4020
 36Q  N16  N  NR15  0  -0.646   3.1622   2.0364  -0.4183
 36Q  C18  C  CR15  0   0.100   3.0934   1.4410  -1.6406
 36Q  N19  N  N     0  -0.450   2.2629   0.4382  -1.6760
 36Q  N20  N  N     0  -0.454   2.0273   1.5823   1.6843
 36Q  N22  N  N     0  -0.468   0.5332  -0.2724   1.4931
 36Q  H1   H  HCR6  0   0.242  -1.3839   0.7424  -1.8364
 36Q  H2   H  HCR6  0   0.246  -1.3526   3.0613  -1.0051
 36Q  H3   H  HCH2  0   0.246  -3.1178  -2.0516  -0.1666
 36Q  H4   H  HCH2  0   0.249  -2.3032  -1.5429  -1.6383
 36Q  H5   H  HCH1  0   0.271  -0.9826  -2.1275   1.0525
 36Q  H6   H  HCH2  0   0.218  -0.0071  -4.0622   0.0272
 36Q  H7   H  HCH2  0   0.205  -1.7703  -4.1433  -0.0577
 36Q  H8   H  HNH1  0   0.392   0.4193  -1.5051  -1.4684
 36Q  H9   H  HCR6  0   0.243   0.8611   0.8273   3.1853
 36Q  H10  H  HCR6  0   0.248  -2.3153   3.5989   1.2113
 36Q  H11  H  HCR6  0   0.247  -3.3197   1.7973   2.5799
 36Q  H12  H  HCR6  0   0.238  -3.3279  -0.5234   1.7541
 36Q  H13  H  HOH1  0   0.461  -0.6219  -4.6020  -2.1002
 36Q  H14  H  HNR5  0   0.424   3.7373   2.8278  -0.1733
 36Q  H15  H  HCR5  0   0.288   3.6852   1.7937  -2.4713

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
 36Q  C2   C3   aromatic  1.387  0.020  1.387
 36Q  C2   C1   aromatic  1.389  0.020  1.389
 36Q  C3   C4   aromatic  1.392  0.020  1.392
 36Q  C1   C6   aromatic  1.388  0.020  1.388
 36Q  C4   C7   single    1.501  0.020  1.501
 36Q  C4   C5   aromatic  1.392  0.020  1.392
 36Q  C7   C8   single    1.541  0.020  1.541
 36Q  C6   C5   aromatic  1.388  0.020  1.388
 36Q  O11  C10  single    1.410  0.020  1.410
 36Q  N19  C18  aromatic  1.303  0.020  1.303
 36Q  N19  C14  aromatic  1.371  0.020  1.371
 36Q  N12  C8   single    1.448  0.020  1.448
 36Q  N12  C13  single    1.341  0.020  1.341
 36Q  C8   C10  single    1.518  0.020  1.518
 36Q  C18  N16  aromatic  1.361  0.020  1.361
 36Q  C14  C13  aromatic  1.408  0.020  1.408
 36Q  C14  C15  aromatic  1.387  0.020  1.387
 36Q  C13  N22  aromatic  1.334  0.020  1.334
 36Q  N16  C15  aromatic  1.361  0.020  1.361
 36Q  C15  N20  aromatic  1.333  0.020  1.333
 36Q  N22  C21  aromatic  1.330  0.020  1.330
 36Q  N20  C21  aromatic  1.322  0.020  1.322
 36Q  C5   H1   single    0.930  0.020  1.080
 36Q  C6   H2   single    0.930  0.020  1.080
 36Q  C7   H3   single    0.970  0.020  1.090
 36Q  C7   H4   single    0.970  0.020  1.090
 36Q  C8   H5   single    0.970  0.020  1.090
 36Q  C10  H6   single    0.970  0.020  1.090
 36Q  C10  H7   single    0.970  0.020  1.090
 36Q  N12  H8   single    0.860  0.020  1.020
 36Q  C21  H9   single    0.930  0.020  1.080
 36Q  C1   H10  single    0.930  0.020  1.080
 36Q  C2   H11  single    0.930  0.020  1.080
 36Q  C3   H12  single    0.930  0.020  1.080
 36Q  O11  H13  single    0.850  0.020  0.980
 36Q  N16  H14  single    0.860  0.020  1.020
 36Q  C18  H15  single    0.930  0.020  1.080

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
 36Q  C3   C4   C7   120.51  3.000
 36Q  C7   C4   C5   120.87  3.000
 36Q  C3   C4   C5   118.49  3.000
 36Q  H1   C5   C6   119.68  3.000
 36Q  H1   C5   C4   119.46  3.000
 36Q  C6   C5   C4   120.87  3.000
 36Q  H2   C6   C1   120.07  3.000
 36Q  H2   C6   C5   119.85  3.000
 36Q  C1   C6   C5   120.08  3.000
 36Q  H4   C7   H3   107.03  3.000
 36Q  H4   C7   C8   109.64  3.000
 36Q  H3   C7   C8   107.97  3.000
 36Q  H4   C7   C4   110.49  3.000
 36Q  H3   C7   C4   110.20  3.000
 36Q  C8   C7   C4   111.37  3.000
 36Q  H5   C8   N12  107.39  3.000
 36Q  H5   C8   C10  107.32  3.000
 36Q  N12  C8   C10  109.90  3.000
 36Q  H5   C8   C7   108.36  3.000
 36Q  C10  C8   C7   112.31  3.000
 36Q  N12  C8   C7   111.34  3.000
 36Q  H7   C10  H6   107.31  3.000
 36Q  H7   C10  O11  111.80  3.000
 36Q  H6   C10  O11  111.55  3.000
 36Q  H7   C10  C8   108.54  3.000
 36Q  H6   C10  C8   108.62  3.000
 36Q  O11  C10  C8   108.92  3.000
 36Q  H8   N12  C13  116.32  3.000
 36Q  H8   N12  C8   116.69  3.000
 36Q  C13  N12  C8   124.58  3.000
 36Q  N22  C13  C14  117.85  3.000
 36Q  N22  C13  N12  120.69  3.000
 36Q  C14  C13  N12  121.45  3.000
 36Q  N20  C15  N16  129.02  3.000
 36Q  N20  C15  C14  126.28  3.000
 36Q  N16  C15  C14  104.70  3.000
 36Q  H9   C21  N22  115.33  3.000
 36Q  H9   C21  N20  116.03  3.000
 36Q  N22  C21  N20  128.64  3.000
 36Q  H10  C1   C2   120.21  3.000
 36Q  H10  C1   C6   120.22  3.000
 36Q  C2   C1   C6   119.57  3.000
 36Q  H11  C2   C3   119.92  3.000
 36Q  H11  C2   C1   120.01  3.000
 36Q  C3   C2   C1   120.07  3.000
 36Q  H12  C3   C2   119.64  3.000
 36Q  H12  C3   C4   119.44  3.000
 36Q  C2   C3   C4   120.91  3.000
 36Q  H13  O11  C10  108.50  3.000
 36Q  N19  C14  C15  110.99  3.000
 36Q  C15  C14  C13  116.44  3.000
 36Q  N19  C14  C13  132.55  3.000
 36Q  H14  N16  C18  126.17  3.000
 36Q  H14  N16  C15  126.90  3.000
 36Q  C18  N16  C15  106.94  3.000
 36Q  H15  C18  N19  125.48  3.000
 36Q  H15  C18  N16  121.36  3.000
 36Q  N19  C18  N16  113.16  3.000
 36Q  C18  N19  C14  104.21  3.000
 36Q  C21  N20  C15  111.55  3.000
 36Q  C21  N22  C13  119.21  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
 36Q  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 36Q  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 36Q  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 36Q  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 36Q  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 36Q  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 36Q  CONST_07  C18  N19  C14  C13  180.00   0.0  0
 36Q  CONST_08  N16  C15  C14  C13  180.00   0.0  0
 36Q  CONST_09  N20  C15  C14  C13    0.00   0.0  0
 36Q  CONST_10  N20  C21  N22  C13    0.00   0.0  0
 36Q  CONST_11  C18  N19  C14  C15    0.00   0.0  0
 36Q  CONST_12  N22  C13  C14  C15    0.00   0.0  0
 36Q  CONST_13  N19  C18  N16  C15    0.00   0.0  0
 36Q  CONST_14  N22  C21  N20  C15    0.00   0.0  0
 36Q  CONST_15  C14  C13  N22  C21    0.00   0.0  0
 36Q  CONST_16  C14  C15  N20  C21    0.00   0.0  0
 36Q  CONST_17  N16  C15  N20  C21  180.00   0.0  0
 36Q  CONST_18  N16  C18  N19  C14    0.00   0.0  0
 36Q  CONST_19  C18  N16  C15  C14    0.00   0.0  0
 36Q  CONST_20  N19  C14  C15  N16    0.00   0.0  0
 36Q  CONST_21  N20  C15  N16  C18  180.00   0.0  0
 36Q  CONST_22  N22  C13  C14  N19  180.00   0.0  0
 36Q  CONST_23  N20  C15  C14  N19  180.00   0.0  0
 36Q  CONST_24  C7   C4   C5   C6   180.00   0.0  0
 36Q  CONST_25  C2   C3   C4   C7   180.00   0.0  0
 36Q  CONST_26  N19  C14  C13  N12    0.00   0.0  0
 36Q  CONST_27  C15  C14  C13  N12  180.00   0.0  0
 36Q  CONST_28  C21  N22  C13  N12  180.00   0.0  0
 36Q  CONST_29  H11  C2   C3   C4   180.00   0.0  0
 36Q  CONST_30  H2   C6   C5   C4   180.00   0.0  0
 36Q  CONST_31  H12  C3   C4   C5   180.00   0.0  0
 36Q  CONST_32  H10  C1   C6   C5   180.00   0.0  0
 36Q  CONST_33  H9   C21  N22  C13  180.00   0.0  0
 36Q  CONST_34  H15  C18  N16  C15  180.00   0.0  0
 36Q  CONST_35  H1   C5   C6   C1   180.00   0.0  0
 36Q  CONST_36  H14  N16  C15  C14  180.00   0.0  0
 36Q  CONST_37  C14  C13  N12  C8   180.00   0.0  0
 36Q  CONST_38  N22  C13  N12  C8     0.00   0.0  0
 36Q  CONST_39  H8   N12  C13  C14    0.00   0.0  0
 36Q  Var_01    C8   C7   C4   C5    89.49  30.0  2

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
 36Q  chir_01  C8  C7  N12  C10  positiv

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
 36Q  plan-1  C4   0.020
 36Q  plan-1  C5   0.020
 36Q  plan-1  C6   0.020
 36Q  plan-1  C7   0.020
 36Q  plan-1  C1   0.020
 36Q  plan-1  C2   0.020
 36Q  plan-1  C3   0.020
 36Q  plan-1  H1   0.020
 36Q  plan-1  H2   0.020
 36Q  plan-1  H10  0.020
 36Q  plan-1  H11  0.020
 36Q  plan-1  H12  0.020
 36Q  plan-2  N12  0.020
 36Q  plan-2  C13  0.020
 36Q  plan-2  C15  0.020
 36Q  plan-2  C21  0.020
 36Q  plan-2  C14  0.020
 36Q  plan-2  N16  0.020
 36Q  plan-2  C18  0.020
 36Q  plan-2  N19  0.020
 36Q  plan-2  N20  0.020
 36Q  plan-2  N22  0.020
 36Q  plan-2  H9   0.020
 36Q  plan-2  H14  0.020
 36Q  plan-2  H15  0.020
 36Q  plan-3  C8   0.020
 36Q  plan-3  N12  0.020
 36Q  plan-3  C13  0.020
 36Q  plan-3  H8   0.020

