# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:47:47 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)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
 FDW  FDW  3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine  ligand  40  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 PERFECT
;

data_comp_FDW
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
 FDW  C8   C  CH1   0  -0.117   3.6404   2.0418   0.3513
 FDW  N2   N  NR5   0  -0.373   2.5566   1.0880   0.1786
 FDW  C9   C  CR6   0   0.022  -0.9309   0.5867  -0.1680
 FDW  C10  C  CR56  0  -0.292   1.3384  -0.7207  -0.1082
 FDW  C11  C  CR56  0   0.596   2.6449  -0.2488   0.0609
 FDW  N3   N  N     0  -0.287   1.2809   1.5078   0.1065
 FDW  C13  C  CH3   0  -0.649   3.7079   2.9933  -0.8354
 FDW  C14  C  CH3   0  -0.649   3.5020   2.7838   1.6732
 FDW  C15  C  CR6   0   0.428   1.2371  -2.1159  -0.3392
 FDW  N4   N  N     0  -0.526   3.7588  -0.9773   0.0884
 FDW  C1   C  CR5   0   0.258   0.5271   0.4470  -0.0616
 FDW  C19  C  CR6   0   0.538   3.5233  -2.2735  -0.0839
 FDW  N6   N  N     0  -0.522   2.3333  -2.8617  -0.3049
 FDW  N7   N  NH2   0  -0.821   0.0762  -2.7312  -0.5889
 FDW  N8   N  NH2   0  -0.824   4.5907  -3.1011  -0.0843
 FDW  C27  C  CR16  0  -0.422  -1.7702  -0.3040   0.5080
 FDW  C28  C  CR56  0   0.195  -3.1399  -0.1263   0.3907
 FDW  C29  C  CR56  0   0.337  -3.6307   0.9291  -0.3734
 FDW  C30  C  CR16  0  -0.326  -2.8381   1.8331  -1.0381
 FDW  C31  C  CR16  0  -0.311  -1.4649   1.6392  -0.9224
 FDW  O43  O  O     0  -0.456  -4.9916   0.8721  -0.3041
 FDW  C44  C  CR5   0   0.658  -5.2453  -0.1941   0.4891
 FDW  N9   N  N     0  -0.510  -4.2012  -0.8224   0.9329
 FDW  N10  N  NH2   0  -0.845  -6.5300  -0.4983   0.6839
 FDW  H1   H  HCH1  0   0.259   4.5470   1.4352   0.3747
 FDW  H2   H  HCH3  0   0.231   2.8154   3.6174  -0.8867
 FDW  H3   H  HCH3  0   0.236   4.5730   3.6482  -0.7347
 FDW  H4   H  HCH3  0   0.238   3.8024   2.4486  -1.7748
 FDW  H5   H  HCH3  0   0.238   3.4691   2.0931   2.5158
 FDW  H6   H  HCH3  0   0.235   4.3540   3.4491   1.8147
 FDW  H7   H  HCH3  0   0.231   2.5958   3.3900   1.6876
 FDW  H8   H  HNH2  0   0.412  -0.7599  -2.2097  -0.7848
 FDW  H9   H  HNH2  0   0.400   0.0864  -3.7035  -0.8474
 FDW  H10  H  HNH2  0   0.391   5.4643  -2.7545   0.2720
 FDW  H11  H  HNH2  0   0.391   4.4286  -4.0892  -0.0007
 FDW  H12  H  HCR6  0   0.274  -1.3673  -1.0932   1.1306
 FDW  H13  H  HCR6  0   0.278  -3.2471   2.6469  -1.6215
 FDW  H14  H  HCR6  0   0.256  -0.7928   2.3135  -1.4355
 FDW  H15  H  HNH2  0   0.416  -6.7460  -1.1737   1.3975
 FDW  H16  H  HNH2  0   0.416  -7.2402   0.1875   0.4888

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
 FDW  N10  C44  single    1.334  0.020  1.334
 FDW  C44  N9   aromatic  1.297  0.020  1.297
 FDW  C44  O43  aromatic  1.353  0.020  1.353
 FDW  N9   C28  aromatic  1.380  0.020  1.380
 FDW  O43  C29  aromatic  1.364  0.020  1.364
 FDW  C28  C29  aromatic  1.392  0.020  1.392
 FDW  C28  C27  aromatic  1.386  0.020  1.386
 FDW  C29  C30  aromatic  1.374  0.020  1.374
 FDW  C27  C9   aromatic  1.398  0.020  1.398
 FDW  C30  C31  aromatic  1.392  0.020  1.392
 FDW  C9   C31  aromatic  1.401  0.020  1.401
 FDW  C9   C1   single    1.469  0.020  1.469
 FDW  C13  C8   single    1.523  0.020  1.523
 FDW  C1   N3   aromatic  1.312  0.020  1.312
 FDW  C1   C10  aromatic  1.423  0.020  1.423
 FDW  N3   N2   aromatic  1.345  0.020  1.345
 FDW  N7   C15  single    1.337  0.020  1.337
 FDW  C10  C15  aromatic  1.418  0.020  1.418
 FDW  C10  C11  aromatic  1.399  0.020  1.399
 FDW  N2   C8   single    1.454  0.020  1.454
 FDW  N2   C11  aromatic  1.345  0.020  1.345
 FDW  C15  N6   aromatic  1.326  0.020  1.326
 FDW  C8   C14  single    1.522  0.020  1.522
 FDW  C11  N4   aromatic  1.331  0.020  1.331
 FDW  N6   C19  aromatic  1.346  0.020  1.346
 FDW  N4   C19  aromatic  1.329  0.020  1.329
 FDW  C19  N8   single    1.351  0.020  1.351
 FDW  C8   H1   single    0.970  0.020  1.090
 FDW  C13  H2   single    0.970  0.020  1.090
 FDW  C13  H3   single    0.970  0.020  1.090
 FDW  C13  H4   single    0.970  0.020  1.090
 FDW  C14  H5   single    0.970  0.020  1.090
 FDW  C14  H6   single    0.970  0.020  1.090
 FDW  C14  H7   single    0.970  0.020  1.090
 FDW  N7   H8   single    0.860  0.020  1.020
 FDW  N7   H9   single    0.860  0.020  1.020
 FDW  N8   H10  single    0.890  0.020  1.040
 FDW  N8   H11  single    0.890  0.020  1.040
 FDW  C27  H12  single    0.930  0.020  1.080
 FDW  C30  H13  single    0.930  0.020  1.080
 FDW  C31  H14  single    0.930  0.020  1.080
 FDW  N10  H15  single    0.890  0.020  1.040
 FDW  N10  H16  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
 FDW  H1   C8   C14  109.14  3.000
 FDW  H1   C8   C13  109.10  3.000
 FDW  C14  C8   C13  112.10  3.000
 FDW  H1   C8   N2   104.91  3.000
 FDW  C14  C8   N2   110.80  3.000
 FDW  C13  C8   N2   110.51  3.000
 FDW  N3   N2   C11  111.58  3.000
 FDW  C11  N2   C8   127.84  3.000
 FDW  N3   N2   C8   120.58  3.000
 FDW  C31  C9   C27  120.68  3.000
 FDW  C31  C9   C1   119.27  3.000
 FDW  C27  C9   C1   120.02  3.000
 FDW  C1   C10  C15  140.56  3.000
 FDW  C15  C10  C11  114.72  3.000
 FDW  C1   C10  C11  104.58  3.000
 FDW  N4   C11  C10  126.81  3.000
 FDW  N4   C11  N2   126.66  3.000
 FDW  C10  C11  N2   106.53  3.000
 FDW  C1   N3   N2   107.42  3.000
 FDW  H4   C13  H3   108.13  3.000
 FDW  H4   C13  H2   108.45  3.000
 FDW  H3   C13  H2   108.07  3.000
 FDW  H4   C13  C8   111.30  3.000
 FDW  H3   C13  C8   109.80  3.000
 FDW  H2   C13  C8   110.98  3.000
 FDW  H7   C14  H6   107.97  3.000
 FDW  H7   C14  H5   108.48  3.000
 FDW  H6   C14  H5   108.06  3.000
 FDW  H7   C14  C8   110.98  3.000
 FDW  H6   C14  C8   109.82  3.000
 FDW  H5   C14  C8   111.41  3.000
 FDW  N7   C15  N6   117.61  3.000
 FDW  N6   C15  C10  119.35  3.000
 FDW  N7   C15  C10  123.04  3.000
 FDW  C19  N4   C11  112.51  3.000
 FDW  N3   C1   C10  109.89  3.000
 FDW  C10  C1   C9   129.93  3.000
 FDW  N3   C1   C9   120.18  3.000
 FDW  N8   C19  N6   115.53  3.000
 FDW  N8   C19  N4   117.24  3.000
 FDW  N6   C19  N4   127.19  3.000
 FDW  C19  N6   C15  119.30  3.000
 FDW  H9   N7   H8   117.38  3.000
 FDW  H9   N7   C15  118.94  3.000
 FDW  H8   N7   C15  121.33  3.000
 FDW  H11  N8   H10  116.74  3.000
 FDW  H11  N8   C19  118.36  3.000
 FDW  H10  N8   C19  118.39  3.000
 FDW  H12  C27  C28  120.65  3.000
 FDW  H12  C27  C9   121.26  3.000
 FDW  C28  C27  C9   118.07  3.000
 FDW  N9   C28  C29  109.08  3.000
 FDW  C29  C28  C27  119.47  3.000
 FDW  N9   C28  C27  131.44  3.000
 FDW  O43  C29  C30  128.89  3.000
 FDW  C30  C29  C28  124.12  3.000
 FDW  O43  C29  C28  106.99  3.000
 FDW  H13  C30  C31  121.52  3.000
 FDW  H13  C30  C29  122.54  3.000
 FDW  C31  C30  C29  115.94  3.000
 FDW  H14  C31  C30  119.14  3.000
 FDW  H14  C31  C9   119.15  3.000
 FDW  C30  C31  C9   121.71  3.000
 FDW  C44  O43  C29  104.47  3.000
 FDW  N10  C44  N9   127.93  3.000
 FDW  N9   C44  O43  115.56  3.000
 FDW  N10  C44  O43  116.47  3.000
 FDW  C44  N9   C28  103.90  3.000
 FDW  H16  N10  H15  116.32  3.000
 FDW  H16  N10  C44  119.72  3.000
 FDW  H15  N10  C44  117.60  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
 FDW  CONST_01  C9   C1   N3   N2   180.00   0.0  0
 FDW  CONST_02  C10  C1   N3   N2     0.00   0.0  0
 FDW  CONST_03  C1   C10  C11  N2     0.00   0.0  0
 FDW  CONST_04  C15  C10  C11  N2   180.00   0.0  0
 FDW  CONST_05  C19  N4   C11  N2   180.00   0.0  0
 FDW  CONST_06  N9   C28  C27  C9   180.00   0.0  0
 FDW  CONST_07  C29  C28  C27  C9     0.00   0.0  0
 FDW  CONST_08  C29  C30  C31  C9     0.00   0.0  0
 FDW  CONST_09  C15  C10  C1   C9     0.00   0.0  0
 FDW  CONST_10  C11  C10  C1   C9   180.00   0.0  0
 FDW  CONST_13  C19  N6   C15  C10    0.00   0.0  0
 FDW  CONST_14  N3   N2   C11  C10    0.00   0.0  0
 FDW  CONST_15  C19  N4   C11  C10    0.00   0.0  0
 FDW  CONST_16  N3   C1   C10  C11    0.00   0.0  0
 FDW  CONST_17  N6   C15  C10  C11    0.00   0.0  0
 FDW  CONST_18  C1   N3   N2   C11    0.00   0.0  0
 FDW  CONST_19  N6   C19  N4   C11    0.00   0.0  0
 FDW  CONST_22  C15  C10  C1   N3   180.00   0.0  0
 FDW  CONST_23  N4   C11  N2   N3   180.00   0.0  0
 FDW  CONST_24  N4   C11  C10  C15    0.00   0.0  0
 FDW  CONST_25  N4   C19  N6   C15    0.00   0.0  0
 FDW  CONST_26  C1   C10  C11  N4   180.00   0.0  0
 FDW  CONST_27  C28  C27  C9   C1   180.00   0.0  0
 FDW  CONST_28  C30  C31  C9   C1   180.00   0.0  0
 FDW  CONST_29  N6   C15  C10  C1   180.00   0.0  0
 FDW  CONST_30  C44  N9   C28  C27  180.00   0.0  0
 FDW  CONST_31  O43  C29  C28  C27  180.00   0.0  0
 FDW  CONST_32  C30  C29  C28  C27    0.00   0.0  0
 FDW  CONST_33  C30  C31  C9   C27    0.00   0.0  0
 FDW  CONST_34  O43  C44  N9   C28    0.00   0.0  0
 FDW  CONST_35  C44  O43  C29  C28    0.00   0.0  0
 FDW  CONST_36  C31  C30  C29  C28    0.00   0.0  0
 FDW  CONST_37  C31  C9   C27  C28    0.00   0.0  0
 FDW  CONST_38  N9   C44  O43  C29    0.00   0.0  0
 FDW  CONST_39  C44  N9   C28  C29    0.00   0.0  0
 FDW  CONST_40  C44  O43  C29  C30  180.00   0.0  0
 FDW  CONST_41  N9   C28  C29  C30  180.00   0.0  0
 FDW  CONST_42  O43  C29  C30  C31  180.00   0.0  0
 FDW  CONST_43  N9   C28  C29  O43    0.00   0.0  0
 FDW  CONST_44  C1   N3   N2   C8   180.00   0.0  0
 FDW  CONST_45  C10  C11  N2   C8   180.00   0.0  0
 FDW  CONST_46  N4   C11  N2   C8     0.00   0.0  0
 FDW  CONST_47  N7   C15  C10  C11  180.00   0.0  0
 FDW  CONST_48  N8   C19  N4   C11  180.00   0.0  0
 FDW  CONST_49  N8   C19  N6   C15  180.00   0.0  0
 FDW  CONST_50  N7   C15  C10  C1     0.00   0.0  0
 FDW  CONST_51  N7   C15  N6   C19  180.00   0.0  0
 FDW  CONST_52  N10  C44  N9   C28  180.00   0.0  0
 FDW  CONST_53  N10  C44  O43  C29  180.00   0.0  0
 FDW  CONST_54  H13  C30  C31  C9   180.00   0.0  0
 FDW  CONST_55  H12  C27  C9   C1     0.00   0.0  0
 FDW  CONST_56  H14  C31  C9   C1     0.00   0.0  0
 FDW  CONST_57  H8   N7   C15  C10    0.00   0.0  0
 FDW  CONST_58  H9   N7   C15  C10  180.00   0.0  0
 FDW  CONST_60  H11  N8   C19  N4   180.00   0.0  0
 FDW  CONST_61  H15  N10  C44  O43  180.00   0.0  0
 FDW  Var_01    C13  C8   N2   C11  116.94  30.0  2
 FDW  Var_02    H2   C13  C8   N2    65.27  30.0  3
 FDW  Var_03    H5   C14  C8   N2    56.84  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
 FDW  plan-1  C8   0.020
 FDW  plan-1  N2   0.020
 FDW  plan-1  C9   0.020
 FDW  plan-1  C10  0.020
 FDW  plan-1  C11  0.020
 FDW  plan-1  N3   0.020
 FDW  plan-1  C15  0.020
 FDW  plan-1  N4   0.020
 FDW  plan-1  C1   0.020
 FDW  plan-1  C19  0.020
 FDW  plan-1  N6   0.020
 FDW  plan-1  N7   0.020
 FDW  plan-1  N8   0.020
 FDW  plan-2  C9   0.020
 FDW  plan-2  C1   0.020
 FDW  plan-2  C27  0.020
 FDW  plan-2  C28  0.020
 FDW  plan-2  C29  0.020
 FDW  plan-2  C30  0.020
 FDW  plan-2  C31  0.020
 FDW  plan-2  O43  0.020
 FDW  plan-2  C44  0.020
 FDW  plan-2  N9   0.020
 FDW  plan-2  N10  0.020
 FDW  plan-2  H12  0.020
 FDW  plan-2  H13  0.020
 FDW  plan-2  H14  0.020
 FDW  plan-3  C15  0.020
 FDW  plan-3  N7   0.020
 FDW  plan-3  H8   0.020
 FDW  plan-3  H9   0.020
 FDW  plan-4  C19  0.020
 FDW  plan-4  N8   0.020
 FDW  plan-4  H10  0.020
 FDW  plan-4  H11  0.020
 FDW  plan-5  C44  0.020
 FDW  plan-5  N10  0.020
 FDW  plan-5  H15  0.020
 FDW  plan-5  H16  0.020

