# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 05:26:32 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (4R)-4-phenyl-9-(9H-purin-6-yl)-1,9-diazaspiro[5.5]undecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1C[C@H](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
#
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
 QWI  QWI  (4R)-4-phenyl-9-(9H-purin-6-yl)-1,9-diazaspiro[5.5]undecane  ligand  50  26  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QWI
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
 QWI  C2    C  CR16  0  -0.277  -6.7395  -1.0333  -1.6188
 QWI  C3    C  CR16  0  -0.237  -5.9877  -2.0662  -1.0770
 QWI  C4    C  CR16  0  -0.343  -4.8148  -1.7862  -0.3861
 QWI  C5    C  CR6   0   0.206  -4.3696  -0.4768  -0.2212
 QWI  C6    C  CR16  0  -0.323  -5.1350   0.5515  -0.7728
 QWI  C7    C  CR16  0  -0.238  -6.3071   0.2784  -1.4637
 QWI  C8    C  CH1   0  -0.356  -3.1062  -0.1910   0.5516
 QWI  C9    C  CH2   0  -0.415  -3.3891   0.5605   1.8556
 QWI  C10   C  CH2   0  -0.325  -2.0878   0.8550   2.5957
 QWI  N11   N  NH1   0  -0.584  -1.0951   1.5480   1.7913
 QWI  C15   C  CH2   0  -0.386  -2.0834   0.5932  -0.2764
 QWI  C17   C  CH2   0  -0.310   1.4282   2.1221   0.3197
 QWI  C18   C  CH2   0  -0.436   0.0631   1.8748  -0.3091
 QWI  C20   C  CH2   0  -0.331   1.3895  -0.0611   1.3574
 QWI  C21   C  CH2   0  -0.424   0.0263  -0.3659   0.7499
 QWI  C22   C  CR6   0   0.520   3.1654   0.5030  -0.2618
 QWI  N23   N  N     0  -0.497   3.6319   1.3971  -1.1480
 QWI  C24   C  CR16  0   0.041   4.6677   1.1067  -1.9224
 QWI  N25   N  N     0  -0.450   5.3680  -0.0113  -1.9674
 QWI  C26   C  CR56  0   0.454   4.9101  -0.9010  -1.0879
 QWI  C70   C  CT    0   0.054  -0.7998   0.9077   0.5086
 QWI  N27   N  NR15  0  -0.646   5.3879  -2.1511  -0.8516
 QWI  C29   C  CR15  0   0.115   4.6212  -2.6915   0.1309
 QWI  N30   N  N     0  -0.459   3.6858  -1.8885   0.5441
 QWI  C31   C  CR56  0  -0.011   3.8395  -0.7461  -0.2079
 QWI  N1    N  NT    0  -0.469   2.1283   0.8618   0.5116
 QWI  H2    H  HCR6  0   0.252  -7.6543  -1.2467  -2.1565
 QWI  H3    H  HCR6  0   0.252  -6.3133  -3.0924  -1.1901
 QWI  H7    H  HCR6  0   0.252  -6.8858   1.0925  -1.8817
 QWI  H4    H  HCR6  0   0.245  -4.2355  -2.6005   0.0342
 QWI  H6    H  HCR6  0   0.244  -4.8177   1.5820  -0.6643
 QWI  H8    H  HCH1  0   0.243  -2.6670  -1.1603   0.8158
 QWI  H91C  H  HCH2  0   0.216  -3.9008   1.5037   1.6343
 QWI  H92C  H  HCH2  0   0.230  -4.0584  -0.0241   2.4927
 QWI  H151  H  HCH2  0   0.230  -1.8395   0.0458  -1.1919
 QWI  H152  H  HCH2  0   0.221  -2.5286   1.5442  -0.5935
 QWI  H101  H  HCH2  0   0.239  -2.2890   1.4617   3.4810
 QWI  H102  H  HCH2  0   0.221  -1.6601  -0.0822   2.9647
 QWI  H11   H  HNH1  0   0.338  -1.4299   2.4887   1.6102
 QWI  H172  H  HCH2  0   0.241   1.3124   2.5960   1.2972
 QWI  H181  H  HCH2  0   0.236  -0.4607   2.8293  -0.4260
 QWI  H182  H  HCH2  0   0.235   0.2019   1.4691  -1.3159
 QWI  H201  H  HCH2  0   0.242   1.2617   0.4063   2.3367
 QWI  H202  H  HCH2  0   0.285   1.9544  -0.9760   1.5005
 QWI  H211  H  HCH2  0   0.232   0.1648  -0.8832  -0.2047
 QWI  H212  H  HCH2  0   0.242  -0.4961  -1.0674   1.4037
 QWI  H24   H  HCR6  0   0.247   4.9726   1.8923  -2.6065
 QWI  H27   H  HNR5  0   0.424   6.1684  -2.5928  -1.3127
 QWI  H29   H  HCR5  0   0.289   4.7987  -3.6882   0.5045
 QWI  H171  H  HCH2  0   0.268   2.0251   2.7799  -0.3035

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
 QWI  C2   C3    aromatic  1.388  0.020  1.388
 QWI  C2   C7    aromatic  1.390  0.020  1.390
 QWI  C3   C4    aromatic  1.390  0.020  1.390
 QWI  C4   C5    aromatic  1.393  0.020  1.393
 QWI  C5   C6    aromatic  1.396  0.020  1.396
 QWI  C5   C8    single    1.508  0.020  1.508
 QWI  C6   C7    aromatic  1.388  0.020  1.388
 QWI  C8   C9    single    1.531  0.020  1.531
 QWI  C8   C15   single    1.532  0.020  1.532
 QWI  C9   C10   single    1.526  0.020  1.526
 QWI  C10  N11   single    1.453  0.020  1.453
 QWI  N11  C70   single    1.464  0.020  1.464
 QWI  C15  C70   single    1.537  0.020  1.537
 QWI  C17  C18   single    1.523  0.020  1.523
 QWI  C17  N1    single    1.454  0.020  1.454
 QWI  C18  C70   single    1.532  0.020  1.532
 QWI  C20  C21   single    1.523  0.020  1.523
 QWI  C20  N1    single    1.454  0.020  1.454
 QWI  C21  C70   single    1.537  0.020  1.537
 QWI  C22  N23   aromatic  1.343  0.020  1.343
 QWI  C22  C31   aromatic  1.420  0.020  1.420
 QWI  C22  N1    single    1.343  0.020  1.343
 QWI  N23  C24   aromatic  1.325  0.020  1.325
 QWI  C24  N25   aromatic  1.320  0.020  1.320
 QWI  N25  C26   aromatic  1.332  0.020  1.332
 QWI  C26  N27   aromatic  1.359  0.020  1.359
 QWI  C26  C31   aromatic  1.395  0.020  1.395
 QWI  N27  C29   aromatic  1.358  0.020  1.358
 QWI  C29  N30   aromatic  1.300  0.020  1.300
 QWI  N30  C31   aromatic  1.376  0.020  1.376
 QWI  C2   H2    single    0.930  0.020  1.080
 QWI  C3   H3    single    0.930  0.020  1.080
 QWI  C7   H7    single    0.930  0.020  1.080
 QWI  C4   H4    single    0.930  0.020  1.080
 QWI  C6   H6    single    0.930  0.020  1.080
 QWI  C8   H8    single    0.970  0.020  1.090
 QWI  C9   H91C  single    0.970  0.020  1.090
 QWI  C9   H92C  single    0.970  0.020  1.090
 QWI  C15  H151  single    0.970  0.020  1.090
 QWI  C15  H152  single    0.970  0.020  1.090
 QWI  C10  H101  single    0.970  0.020  1.090
 QWI  C10  H102  single    0.970  0.020  1.090
 QWI  N11  H11   single    0.890  0.020  1.040
 QWI  C17  H171  single    0.970  0.020  1.090
 QWI  C17  H172  single    0.970  0.020  1.090
 QWI  C18  H181  single    0.970  0.020  1.090
 QWI  C18  H182  single    0.970  0.020  1.090
 QWI  C20  H201  single    0.970  0.020  1.090
 QWI  C20  H202  single    0.970  0.020  1.090
 QWI  C21  H211  single    0.970  0.020  1.090
 QWI  C21  H212  single    0.970  0.020  1.090
 QWI  C24  H24   single    0.930  0.020  1.080
 QWI  N27  H27   single    0.860  0.020  1.020
 QWI  C29  H29   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
 QWI  H2    C2   C7    120.30  3.000
 QWI  H2    C2   C3    120.34  3.000
 QWI  C7    C2   C3    119.36  3.000
 QWI  H3    C3   C4    119.79  3.000
 QWI  H3    C3   C2    120.12  3.000
 QWI  C4    C3   C2    120.09  3.000
 QWI  H4    C4   C5    119.30  3.000
 QWI  H4    C4   C3    119.50  3.000
 QWI  C5    C4   C3    121.20  3.000
 QWI  C8    C5   C6    121.48  3.000
 QWI  C8    C5   C4    120.43  3.000
 QWI  C6    C5   C4    118.08  3.000
 QWI  H6    C6   C7    118.97  3.000
 QWI  H6    C6   C5    120.04  3.000
 QWI  C7    C6   C5    120.99  3.000
 QWI  H7    C7   C6    119.71  3.000
 QWI  H7    C7   C2    120.02  3.000
 QWI  C6    C7   C2    120.27  3.000
 QWI  H8    C8   C15   108.38  3.000
 QWI  H8    C8   C9    107.62  3.000
 QWI  C15   C8   C9    109.42  3.000
 QWI  H8    C8   C5    106.94  3.000
 QWI  C15   C8   C5    112.29  3.000
 QWI  C9    C8   C5    112.00  3.000
 QWI  H92C  C9   H91C  106.98  3.000
 QWI  H92C  C9   C10   110.04  3.000
 QWI  H91C  C9   C10   109.28  3.000
 QWI  H92C  C9   C8    110.30  3.000
 QWI  H91C  C9   C8    109.68  3.000
 QWI  C10   C9   C8    110.50  3.000
 QWI  H102  C10  H101  105.93  3.000
 QWI  H102  C10  N11   109.15  3.000
 QWI  H101  C10  N11   108.04  3.000
 QWI  H102  C10  C9    109.37  3.000
 QWI  H101  C10  C9    110.08  3.000
 QWI  N11   C10  C9    113.96  3.000
 QWI  H11   N11  C70   108.40  3.000
 QWI  H11   N11  C10   108.39  3.000
 QWI  C70   N11  C10   114.47  3.000
 QWI  H152  C15  H151  106.40  3.000
 QWI  H152  C15  C70   108.01  3.000
 QWI  H151  C15  C70   110.09  3.000
 QWI  H152  C15  C8    109.22  3.000
 QWI  H151  C15  C8    110.18  3.000
 QWI  C70   C15  C8    112.72  3.000
 QWI  H172  C17  H171  108.01  3.000
 QWI  H172  C17  N1    107.99  3.000
 QWI  H171  C17  N1    109.65  3.000
 QWI  H172  C17  C18   110.17  3.000
 QWI  H171  C17  C18   110.76  3.000
 QWI  N1    C17  C18   110.20  3.000
 QWI  H182  C18  H181  106.59  3.000
 QWI  H182  C18  C70   109.17  3.000
 QWI  H181  C18  C70   109.74  3.000
 QWI  H182  C18  C17   109.04  3.000
 QWI  H181  C18  C17   109.34  3.000
 QWI  C70   C18  C17   112.76  3.000
 QWI  H202  C20  H201  107.67  3.000
 QWI  H202  C20  N1    110.34  3.000
 QWI  H201  C20  N1    108.02  3.000
 QWI  H202  C20  C21   110.48  3.000
 QWI  H201  C20  C21   109.78  3.000
 QWI  N1    C20  C21   110.47  3.000
 QWI  H212  C21  H211  106.20  3.000
 QWI  H212  C21  C70   111.67  3.000
 QWI  H211  C21  C70   108.83  3.000
 QWI  H212  C21  C20   108.53  3.000
 QWI  H211  C21  C20   109.22  3.000
 QWI  C70   C21  C20   112.20  3.000
 QWI  N1    C22  C31   125.43  3.000
 QWI  N1    C22  N23   118.08  3.000
 QWI  C31   C22  N23   116.48  3.000
 QWI  C24   N23  C22   120.75  3.000
 QWI  H24   C24  N25   116.26  3.000
 QWI  H24   C24  N23   115.41  3.000
 QWI  N25   C24  N23   128.32  3.000
 QWI  C26   N25  C24   111.15  3.000
 QWI  C31   C26  N27   105.21  3.000
 QWI  C31   C26  N25   127.32  3.000
 QWI  N27   C26  N25   127.47  3.000
 QWI  C21   C70  C18   107.70  3.000
 QWI  C21   C70  C15   111.07  3.000
 QWI  C18   C70  C15   109.08  3.000
 QWI  C21   C70  N11   109.47  3.000
 QWI  C18   C70  N11   107.77  3.000
 QWI  C15   C70  N11   111.62  3.000
 QWI  H27   N27  C29   126.39  3.000
 QWI  H27   N27  C26   126.55  3.000
 QWI  C29   N27  C26   107.06  3.000
 QWI  H29   C29  N30   125.37  3.000
 QWI  H29   C29  N27   121.67  3.000
 QWI  N30   C29  N27   112.96  3.000
 QWI  C31   N30  C29   104.99  3.000
 QWI  N30   C31  C26   109.78  3.000
 QWI  N30   C31  C22   134.25  3.000
 QWI  C26   C31  C22   115.98  3.000
 QWI  C22   N1   C20   123.93  3.000
 QWI  C22   N1   C17   121.83  3.000
 QWI  C20   N1   C17   112.47  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
 QWI  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 QWI  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 QWI  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 QWI  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 QWI  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 QWI  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 QWI  CONST_07  N25  C24  N23  C22    0.00   0.0  0
 QWI  CONST_08  N25  C26  C31  C22    0.00   0.0  0
 QWI  CONST_09  N27  C26  C31  C22  180.00   0.0  0
 QWI  CONST_10  C29  N30  C31  C22  180.00   0.0  0
 QWI  CONST_11  C26  C31  C22  N23    0.00   0.0  0
 QWI  CONST_12  N30  C31  C22  N23  180.00   0.0  0
 QWI  CONST_13  C26  N25  C24  N23    0.00   0.0  0
 QWI  CONST_14  C31  C22  N23  C24    0.00   0.0  0
 QWI  CONST_15  N27  C26  N25  C24  180.00   0.0  0
 QWI  CONST_16  C31  C26  N25  C24    0.00   0.0  0
 QWI  CONST_17  C29  N27  C26  N25  180.00   0.0  0
 QWI  CONST_18  N30  C31  C26  N25  180.00   0.0  0
 QWI  CONST_19  N30  C29  N27  C26    0.00   0.0  0
 QWI  CONST_20  C29  N30  C31  C26    0.00   0.0  0
 QWI  CONST_21  N30  C31  C26  N27    0.00   0.0  0
 QWI  CONST_22  C31  N30  C29  N27    0.00   0.0  0
 QWI  CONST_23  C31  C26  N27  C29    0.00   0.0  0
 QWI  CONST_24  C8   C5   C4   C3   180.00   0.0  0
 QWI  CONST_25  C8   C5   C6   C7   180.00   0.0  0
 QWI  CONST_26  N1   C22  N23  C24  180.00   0.0  0
 QWI  CONST_27  N1   C22  C31  C26  180.00   0.0  0
 QWI  CONST_28  N1   C22  C31  N30    0.00   0.0  0
 QWI  CONST_29  H4   C4   C3   C2   180.00   0.0  0
 QWI  CONST_30  H6   C6   C7   C2   180.00   0.0  0
 QWI  CONST_31  H7   C7   C2   C3   180.00   0.0  0
 QWI  CONST_32  H2   C2   C3   C4   180.00   0.0  0
 QWI  CONST_33  H3   C3   C4   C5   180.00   0.0  0
 QWI  CONST_34  H24  C24  N23  C22  180.00   0.0  0
 QWI  CONST_35  H27  N27  C26  N25    0.00   0.0  0
 QWI  CONST_36  H29  C29  N27  C26  180.00   0.0  0
 QWI  Var_01    N11  C10  C9   C8    53.79  30.0  1
 QWI  Var_02    N11  C70  C15  C8   -52.09  30.0  3
 QWI  Var_03    C70  N11  C10  C9   -52.56  30.0  1
 QWI  Var_04    C15  C70  N11  C10   50.52  30.0  3
 QWI  Var_05    C17  C18  C70  N11   65.08  30.0  1
 QWI  Var_06    C20  C21  C70  N11  -64.02  30.0  1
 QWI  Var_07    C21  C20  N1   C17   59.16  30.0  1
 QWI  Var_08    N23  C22  N1   C17    6.23  30.0  2
 QWI  Var_09    C20  N1   C17  C18  -58.72  30.0  1
 QWI  Var_10    N1   C17  C18  C70   56.34  30.0  1
 QWI  Var_11    N1   C20  C21  C70  -56.69  30.0  1

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
 QWI  chir_01  C8  C5  C9  C15  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
 QWI  plan-1  C2   0.020
 QWI  plan-1  C3   0.020
 QWI  plan-1  C4   0.020
 QWI  plan-1  C5   0.020
 QWI  plan-1  C6   0.020
 QWI  plan-1  C7   0.020
 QWI  plan-1  C8   0.020
 QWI  plan-1  H2   0.020
 QWI  plan-1  H3   0.020
 QWI  plan-1  H7   0.020
 QWI  plan-1  H4   0.020
 QWI  plan-1  H6   0.020
 QWI  plan-2  C22  0.020
 QWI  plan-2  N23  0.020
 QWI  plan-2  C24  0.020
 QWI  plan-2  N25  0.020
 QWI  plan-2  C26  0.020
 QWI  plan-2  N27  0.020
 QWI  plan-2  C29  0.020
 QWI  plan-2  N30  0.020
 QWI  plan-2  C31  0.020
 QWI  plan-2  N1   0.020
 QWI  plan-2  H24  0.020
 QWI  plan-2  H27  0.020
 QWI  plan-2  H29  0.020

