# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 14:15:35 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(C)nc(N)nc14
#
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
 FCZ  FCZ  5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine  ligand  41  24  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FCZ
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
 FCZ  C4   C  CR16  0  -0.385  -1.7815  -0.2614  -0.5091
 FCZ  C5   C  CR56  0   0.336  -3.6142   0.9876   0.4060
 FCZ  C6   C  CR56  0   0.189  -3.1462  -0.0598  -0.3828
 FCZ  C8   C  CR5   0   0.655  -5.2536  -0.0909  -0.4669
 FCZ  C10  C  CR5   0   0.230   0.5324   0.4439   0.0614
 FCZ  C14  C  CR56  0   0.607   2.6566  -0.2406  -0.0665
 FCZ  C15  C  CR56  0  -0.214   1.3494  -0.7280   0.1021
 FCZ  C1   C  CR16  0  -0.328  -2.8021   1.8618   1.0875
 FCZ  C2   C  CR16  0  -0.313  -1.4337   1.6448   0.9593
 FCZ  C3   C  CR6   0   0.022  -0.9233   0.5981   0.1801
 FCZ  N7   N  N     0  -0.510  -4.2243  -0.7269  -0.9314
 FCZ  O9   O  O     0  -0.457  -4.9762   0.9551   0.3454
 FCZ  N11  N  NH2   0  -0.845  -6.5460  -0.3704  -0.6549
 FCZ  N12  N  NR5   0  -0.372   2.5642   1.0943  -0.1802
 FCZ  N13  N  N     0  -0.277   1.2852   1.5035  -0.1042
 FCZ  C16  C  CR6   0   0.239   1.2536  -2.1114   0.3305
 FCZ  N17  N  N     0  -0.492   2.3451  -2.8480   0.3145
 FCZ  C18  C  CR6   0   0.542   3.5452  -2.2607   0.0890
 FCZ  N19  N  N     0  -0.502   3.7679  -0.9653  -0.0882
 FCZ  C20  C  CH1   0  -0.119   3.6406   2.0575  -0.3502
 FCZ  C21  C  CH3   0  -0.649   3.4972   2.7991  -1.6717
 FCZ  C22  C  CH3   0  -0.649   3.6982   3.0077   0.8379
 FCZ  C23  C  CH3   0  -0.763  -0.0333  -2.8167   0.6058
 FCZ  N24  N  NH2   0  -0.823   4.6051  -3.0885   0.0886
 FCZ  H1   H  HCR6  0   0.260  -1.3935  -1.0500  -1.1397
 FCZ  H2   H  HCR6  0   0.276  -3.1929   2.6688   1.6923
 FCZ  H3   H  HCR6  0   0.255  -0.7466   2.2952   1.4832
 FCZ  H4   H  HNH2  0   0.415  -6.7776  -1.0218  -1.3860
 FCZ  H5   H  HNH2  0   0.415  -7.2389   0.3307  -0.4512
 FCZ  H6   H  HCH1  0   0.261   4.5524   1.4588  -0.3733
 FCZ  H7   H  HCH3  0   0.232   2.5857   3.3974  -1.6872
 FCZ  H8   H  HCH3  0   0.236   4.3436   3.4721  -1.8103
 FCZ  H9   H  HCH3  0   0.239   3.4727   2.1088  -2.5148
 FCZ  H10  H  HCH3  0   0.238   3.7938   2.4628   1.7771
 FCZ  H11  H  HCH3  0   0.237   4.5591   3.6683   0.7399
 FCZ  H12  H  HCH3  0   0.232   2.8014   3.6258   0.8870
 FCZ  H13  H  HCH3  0   0.266  -0.5456  -3.0469  -0.3308
 FCZ  H14  H  HCH3  0   0.265   0.1570  -3.7570   1.1190
 FCZ  H15  H  HCH3  0   0.257  -0.7088  -2.2100   1.2054
 FCZ  H16  H  HNH2  0   0.398   4.4522  -4.0808   0.0613
 FCZ  H17  H  HNH2  0   0.397   5.5009  -2.7452  -0.2101

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
 FCZ  N11  C8   single    1.336  0.020  1.336
 FCZ  C8   N7   aromatic  1.296  0.020  1.296
 FCZ  C8   O9   aromatic  1.353  0.020  1.353
 FCZ  N7   C6   aromatic  1.381  0.020  1.381
 FCZ  O9   C5   aromatic  1.364  0.020  1.364
 FCZ  C6   C5   aromatic  1.392  0.020  1.392
 FCZ  C6   C4   aromatic  1.385  0.020  1.385
 FCZ  C5   C1   aromatic  1.374  0.020  1.374
 FCZ  C4   C3   aromatic  1.397  0.020  1.397
 FCZ  C1   C2   aromatic  1.391  0.020  1.391
 FCZ  C3   C2   aromatic  1.401  0.020  1.401
 FCZ  C3   C10  single    1.469  0.020  1.469
 FCZ  C10  N13  aromatic  1.310  0.020  1.310
 FCZ  C10  C15  aromatic  1.429  0.020  1.429
 FCZ  N13  N12  aromatic  1.345  0.020  1.345
 FCZ  C23  C16  single    1.493  0.020  1.493
 FCZ  C22  C20  single    1.522  0.020  1.522
 FCZ  C15  C16  aromatic  1.405  0.020  1.405
 FCZ  C15  C14  aromatic  1.405  0.020  1.405
 FCZ  C16  N17  aromatic  1.317  0.020  1.317
 FCZ  N12  C14  aromatic  1.343  0.020  1.343
 FCZ  N12  C20  single    1.454  0.020  1.454
 FCZ  C14  N19  aromatic  1.327  0.020  1.327
 FCZ  C20  C21  single    1.522  0.020  1.522
 FCZ  N17  C18  aromatic  1.355  0.020  1.355
 FCZ  N19  C18  aromatic  1.326  0.020  1.326
 FCZ  C18  N24  single    1.345  0.020  1.345
 FCZ  C4   H1   single    0.930  0.020  1.080
 FCZ  C1   H2   single    0.930  0.020  1.080
 FCZ  C2   H3   single    0.930  0.020  1.080
 FCZ  N11  H4   single    0.890  0.020  1.040
 FCZ  N11  H5   single    0.890  0.020  1.040
 FCZ  C20  H6   single    0.970  0.020  1.090
 FCZ  C21  H7   single    0.970  0.020  1.090
 FCZ  C21  H8   single    0.970  0.020  1.090
 FCZ  C21  H9   single    0.970  0.020  1.090
 FCZ  C22  H10  single    0.970  0.020  1.090
 FCZ  C22  H11  single    0.970  0.020  1.090
 FCZ  C22  H12  single    0.970  0.020  1.090
 FCZ  C23  H13  single    0.970  0.020  1.090
 FCZ  C23  H14  single    0.970  0.020  1.090
 FCZ  C23  H15  single    0.970  0.020  1.090
 FCZ  N24  H16  single    0.890  0.020  1.040
 FCZ  N24  H17  single    0.890  0.020  1.040

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
 FCZ  H1   C4   C3   121.06  3.000
 FCZ  H1   C4   C6   120.84  3.000
 FCZ  C3   C4   C6   118.09  3.000
 FCZ  O9   C5   C1   128.86  3.000
 FCZ  C1   C5   C6   124.12  3.000
 FCZ  O9   C5   C6   107.01  3.000
 FCZ  N7   C6   C5   109.03  3.000
 FCZ  C5   C6   C4   119.49  3.000
 FCZ  N7   C6   C4   131.48  3.000
 FCZ  N11  C8   O9   116.40  3.000
 FCZ  O9   C8   N7   115.58  3.000
 FCZ  N11  C8   N7   127.98  3.000
 FCZ  N13  C10  C3   119.65  3.000
 FCZ  N13  C10  C15  109.77  3.000
 FCZ  C3   C10  C15  130.57  3.000
 FCZ  N19  C14  N12  126.81  3.000
 FCZ  N19  C14  C15  126.28  3.000
 FCZ  N12  C14  C15  106.91  3.000
 FCZ  C16  C15  C14  115.11  3.000
 FCZ  C14  C15  C10  104.12  3.000
 FCZ  C16  C15  C10  140.61  3.000
 FCZ  H2   C1   C2   121.55  3.000
 FCZ  H2   C1   C5   122.58  3.000
 FCZ  C2   C1   C5   115.87  3.000
 FCZ  H3   C2   C3   119.16  3.000
 FCZ  H3   C2   C1   119.11  3.000
 FCZ  C3   C2   C1   121.73  3.000
 FCZ  C2   C3   C10  118.98  3.000
 FCZ  C10  C3   C4   120.30  3.000
 FCZ  C2   C3   C4   120.69  3.000
 FCZ  C8   N7   C6   103.91  3.000
 FCZ  C8   O9   C5   104.47  3.000
 FCZ  H5   N11  H4   116.08  3.000
 FCZ  H5   N11  C8   119.46  3.000
 FCZ  H4   N11  C8   117.42  3.000
 FCZ  C20  N12  N13  120.59  3.000
 FCZ  C20  N12  C14  128.12  3.000
 FCZ  N13  N12  C14  111.29  3.000
 FCZ  N12  N13  C10  107.90  3.000
 FCZ  C23  C16  N17  116.90  3.000
 FCZ  N17  C16  C15  119.48  3.000
 FCZ  C23  C16  C15  123.62  3.000
 FCZ  C18  N17  C16  119.58  3.000
 FCZ  N24  C18  N19  117.96  3.000
 FCZ  N24  C18  N17  115.55  3.000
 FCZ  N19  C18  N17  126.46  3.000
 FCZ  C18  N19  C14  113.00  3.000
 FCZ  H6   C20  C22  109.11  3.000
 FCZ  H6   C20  C21  109.13  3.000
 FCZ  C22  C20  C21  112.15  3.000
 FCZ  H6   C20  N12  104.93  3.000
 FCZ  C21  C20  N12  110.76  3.000
 FCZ  C22  C20  N12  110.49  3.000
 FCZ  H9   C21  H8   108.07  3.000
 FCZ  H9   C21  H7   108.52  3.000
 FCZ  H8   C21  H7   107.97  3.000
 FCZ  H9   C21  C20  111.41  3.000
 FCZ  H8   C21  C20  109.75  3.000
 FCZ  H7   C21  C20  111.00  3.000
 FCZ  H12  C22  H11  108.07  3.000
 FCZ  H12  C22  H10  108.47  3.000
 FCZ  H11  C22  H10  108.14  3.000
 FCZ  H12  C22  C20  110.97  3.000
 FCZ  H11  C22  C20  109.76  3.000
 FCZ  H10  C22  C20  111.33  3.000
 FCZ  H15  C23  H14  109.30  3.000
 FCZ  H15  C23  H13  107.39  3.000
 FCZ  H14  C23  H13  107.73  3.000
 FCZ  H15  C23  C16  111.92  3.000
 FCZ  H14  C23  C16  110.15  3.000
 FCZ  H13  C23  C16  110.22  3.000
 FCZ  H17  N24  H16  117.72  3.000
 FCZ  H17  N24  C18  119.50  3.000
 FCZ  H16  N24  C18  119.22  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
 FCZ  CONST_01  C8   N7   C6   C4    180.00   0.0  0
 FCZ  CONST_02  O9   C5   C6   C4    180.00   0.0  0
 FCZ  CONST_03  C1   C5   C6   C4      0.00   0.0  0
 FCZ  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 FCZ  CONST_07  N7   C8   O9   C5      0.00   0.0  0
 FCZ  CONST_08  C8   N7   C6   C5      0.00   0.0  0
 FCZ  CONST_09  C3   C4   C6   C5      0.00   0.0  0
 FCZ  CONST_10  C3   C2   C1   C5      0.00   0.0  0
 FCZ  CONST_11  O9   C8   N7   C6      0.00   0.0  0
 FCZ  CONST_12  C8   O9   C5   C6      0.00   0.0  0
 FCZ  CONST_13  C2   C1   C5   C6      0.00   0.0  0
 FCZ  CONST_14  C2   C3   C4   C6      0.00   0.0  0
 FCZ  CONST_15  C10  C3   C4   C6    180.00   0.0  0
 FCZ  CONST_16  C1   C5   O9   C8    180.00   0.0  0
 FCZ  CONST_17  C1   C2   C3   C10   180.00   0.0  0
 FCZ  CONST_18  C14  N12  N13  C10     0.00   0.0  0
 FCZ  CONST_19  N17  C16  C15  C10   180.00   0.0  0
 FCZ  CONST_20  N12  C14  C15  C10     0.00   0.0  0
 FCZ  CONST_21  N19  C14  C15  C10   180.00   0.0  0
 FCZ  CONST_22  C3   C10  C15  C14   180.00   0.0  0
 FCZ  CONST_23  N13  C10  C15  C14     0.00   0.0  0
 FCZ  CONST_24  N17  C16  C15  C14     0.00   0.0  0
 FCZ  CONST_25  N17  C18  N19  C14     0.00   0.0  0
 FCZ  CONST_27  N12  N13  C10  C15     0.00   0.0  0
 FCZ  CONST_28  C18  N17  C16  C15     0.00   0.0  0
 FCZ  CONST_29  N13  N12  C14  C15     0.00   0.0  0
 FCZ  CONST_30  C18  N19  C14  C15     0.00   0.0  0
 FCZ  CONST_31  N7   C6   C5   C1    180.00   0.0  0
 FCZ  CONST_32  O9   C5   C1   C2    180.00   0.0  0
 FCZ  CONST_34  N7   C6   C4   C3    180.00   0.0  0
 FCZ  CONST_35  N12  N13  C10  C3    180.00   0.0  0
 FCZ  CONST_36  C16  C15  C10  C3      0.00   0.0  0
 FCZ  CONST_37  O9   C5   C6   N7      0.00   0.0  0
 FCZ  CONST_38  C16  C15  C14  N12   180.00   0.0  0
 FCZ  CONST_39  C18  N19  C14  N12   180.00   0.0  0
 FCZ  CONST_40  C16  C15  C10  N13   180.00   0.0  0
 FCZ  CONST_41  N19  C14  N12  N13   180.00   0.0  0
 FCZ  CONST_42  N19  C14  C15  C16     0.00   0.0  0
 FCZ  CONST_43  N19  C18  N17  C16     0.00   0.0  0
 FCZ  CONST_44  N11  C8   O9   C5    180.00   0.0  0
 FCZ  CONST_45  N11  C8   N7   C6    180.00   0.0  0
 FCZ  CONST_46  C20  N12  N13  C10   180.00   0.0  0
 FCZ  CONST_47  C23  C16  C15  C10     0.00   0.0  0
 FCZ  CONST_48  C23  C16  C15  C14   180.00   0.0  0
 FCZ  CONST_49  N24  C18  N19  C14   180.00   0.0  0
 FCZ  CONST_50  C20  N12  C14  C15   180.00   0.0  0
 FCZ  CONST_51  N24  C18  N17  C16   180.00   0.0  0
 FCZ  CONST_52  C23  C16  N17  C18   180.00   0.0  0
 FCZ  CONST_53  C20  N12  C14  N19     0.00   0.0  0
 FCZ  CONST_54  H3   C2   C3   C4    180.00   0.0  0
 FCZ  CONST_55  H1   C4   C6   C5    180.00   0.0  0
 FCZ  CONST_56  H2   C1   C5   C6    180.00   0.0  0
 FCZ  CONST_57  H4   N11  C8   N7      0.00   0.0  0
 FCZ  CONST_59  H16  N24  C18  N17     0.00   0.0  0
 FCZ  CONST_60  H17  N24  C18  N17   180.00   0.0  0
 FCZ  Var_01    C22  C20  N12  C14  -117.09  30.0  2
 FCZ  Var_02    H13  C23  C16  C15    83.29  30.0  2
 FCZ  Var_03    H10  C22  C20  N12    55.50  30.0  3
 FCZ  Var_04    H7   C21  C20  N12    64.14  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
 FCZ  plan-1  C4   0.020
 FCZ  plan-1  C5   0.020
 FCZ  plan-1  C6   0.020
 FCZ  plan-1  C8   0.020
 FCZ  plan-1  C10  0.020
 FCZ  plan-1  C1   0.020
 FCZ  plan-1  C2   0.020
 FCZ  plan-1  C3   0.020
 FCZ  plan-1  N7   0.020
 FCZ  plan-1  O9   0.020
 FCZ  plan-1  N11  0.020
 FCZ  plan-1  H1   0.020
 FCZ  plan-1  H2   0.020
 FCZ  plan-1  H3   0.020
 FCZ  plan-2  C10  0.020
 FCZ  plan-2  C14  0.020
 FCZ  plan-2  C15  0.020
 FCZ  plan-2  C3   0.020
 FCZ  plan-2  N12  0.020
 FCZ  plan-2  N13  0.020
 FCZ  plan-2  C16  0.020
 FCZ  plan-2  N17  0.020
 FCZ  plan-2  C18  0.020
 FCZ  plan-2  N19  0.020
 FCZ  plan-2  C20  0.020
 FCZ  plan-2  C23  0.020
 FCZ  plan-2  N24  0.020
 FCZ  plan-3  C8   0.020
 FCZ  plan-3  N11  0.020
 FCZ  plan-3  H4   0.020
 FCZ  plan-3  H5   0.020
 FCZ  plan-4  C18  0.020
 FCZ  plan-4  N24  0.020
 FCZ  plan-4  H16  0.020
 FCZ  plan-4  H17  0.020

