# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:21:21 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23
#
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
 IQW  IQW  5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine  ligand  31  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IQW
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
 IQW  N1    N  N     0  -0.519  -2.7772  -1.5133  -0.1969
 IQW  C2    C  CR6   0   0.516  -3.6936  -0.5462  -0.0437
 IQW  N3    N  N     0  -0.512  -3.4660   0.7538   0.0921
 IQW  C4    C  CR56  0   0.499  -2.1678   1.0537   0.1020
 IQW  C5    C  CR56  0  -0.151  -1.0991   0.1545  -0.0008
 IQW  C6    C  CR6   0   0.399  -1.4877  -1.1889  -0.1966
 IQW  NAB   N  NH2   0  -0.827  -4.9923  -0.9493  -0.0871
 IQW  NAC   N  NH2   0  -0.827  -0.6037  -2.1867  -0.3737
 IQW  CAD   C  CR16  0  -0.285   3.7869   0.7041  -0.7573
 IQW  CAE   C  CR16  0  -0.278   3.2662  -0.9931   0.8350
 IQW  CAF   C  CR16  0  -0.299   2.4597   1.1065  -0.7672
 IQW  CAG   C  CR16  0  -0.335   1.9407  -0.5861   0.8391
 IQW  CAH   C  CR15  0  -0.073  -0.2776   2.2287   0.1677
 IQW  NAK   N  NR15  0  -0.669  -1.6491   2.2990   0.2009
 IQW  CAL   C  CR6   0   0.083   4.2161  -0.3538   0.0408
 IQW  CAN   C  CR6   0   0.015   1.5097   0.4698   0.0324
 IQW  CAP   C  CR5   0  -0.007   0.1159   0.9255   0.0498
 IQW  HAA   H  HCH3  0   0.248   6.1908  -0.2854   0.8849
 IQW  HAAA  H  HCH3  0   0.243   5.7598  -1.8481   0.2109
 IQW  HAAB  H  HCH3  0   0.243   6.1680  -0.5040  -0.8578
 IQW  HNAB  H  HNH2  0   0.384  -5.1743  -1.9239   0.0809
 IQW  HNAA  H  HNH2  0   0.384  -5.6801  -0.3133   0.2789
 IQW  HNAC  H  HNH2  0   0.393  -0.9513  -3.0860  -0.6610
 IQW  HNAD  H  HNH2  0   0.406   0.3576  -1.9845  -0.5847
 IQW  HAD   H  HCR6  0   0.247   4.4982   1.2157  -1.3951
 IQW  HAE   H  HCR6  0   0.248   3.5663  -1.8202   1.4683
 IQW  HAF   H  HCR6  0   0.245   2.1535   1.9188  -1.4152
 IQW  HAG   H  HCR6  0   0.258   1.2372  -1.0836   1.4957
 IQW  HAH   H  HCR5  0   0.285   0.3233   3.1182   0.2670
 IQW  HNAK  H  HNR5  0   0.408  -2.1862   3.1460   0.2920
 IQW  CAA   C  CH3   0  -0.722   5.6569  -0.7729   0.0662

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
 IQW  N1   C2    aromatic  1.341  0.020  1.341
 IQW  N1   C6    aromatic  1.330  0.020  1.330
 IQW  C2   N3    aromatic  1.327  0.020  1.327
 IQW  C2   NAB   single    1.361  0.020  1.361
 IQW  N3   C4    aromatic  1.332  0.020  1.332
 IQW  C4   C5    aromatic  1.400  0.020  1.400
 IQW  C4   NAK   aromatic  1.353  0.020  1.353
 IQW  C5   C6    aromatic  1.412  0.020  1.412
 IQW  C5   CAP   aromatic  1.440  0.020  1.440
 IQW  C6   NAC   single    1.345  0.020  1.345
 IQW  CAA  CAL   single    1.501  0.020  1.501
 IQW  CAD  CAF   aromatic  1.387  0.020  1.387
 IQW  CAD  CAL   aromatic  1.393  0.020  1.393
 IQW  CAE  CAG   aromatic  1.387  0.020  1.387
 IQW  CAE  CAL   aromatic  1.393  0.020  1.393
 IQW  CAF  CAN   aromatic  1.395  0.020  1.395
 IQW  CAG  CAN   aromatic  1.397  0.020  1.397
 IQW  CAH  NAK   aromatic  1.374  0.020  1.374
 IQW  CAH  CAP   aromatic  1.366  0.020  1.366
 IQW  CAN  CAP   single    1.466  0.020  1.466
 IQW  CAA  HAA   single    0.970  0.020  1.090
 IQW  CAA  HAAA  single    0.970  0.020  1.090
 IQW  CAA  HAAB  single    0.970  0.020  1.090
 IQW  NAB  HNAB  single    0.890  0.020  1.040
 IQW  NAB  HNAA  single    0.890  0.020  1.040
 IQW  NAC  HNAC  single    0.890  0.020  1.040
 IQW  NAC  HNAD  single    0.890  0.020  1.040
 IQW  CAD  HAD   single    0.930  0.020  1.080
 IQW  CAE  HAE   single    0.930  0.020  1.080
 IQW  CAF  HAF   single    0.930  0.020  1.080
 IQW  CAG  HAG   single    0.930  0.020  1.080
 IQW  CAH  HAH   single    0.930  0.020  1.080
 IQW  NAK  HNAK  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
 IQW  C6    N1   C2    119.13  3.000
 IQW  NAB   C2   N3    117.22  3.000
 IQW  NAB   C2   N1    115.78  3.000
 IQW  N3    C2   N1    126.95  3.000
 IQW  C4    N3   C2    112.86  3.000
 IQW  NAK   C4   C5    107.69  3.000
 IQW  NAK   C4   N3    125.55  3.000
 IQW  C5    C4   N3    126.76  3.000
 IQW  CAP   C5   C6    138.29  3.000
 IQW  CAP   C5   C4    107.31  3.000
 IQW  C6    C5   C4    114.27  3.000
 IQW  NAC   C6   C5    122.91  3.000
 IQW  NAC   C6   N1    117.16  3.000
 IQW  C5    C6   N1    119.93  3.000
 IQW  HNAA  NAB  HNAB  115.36  3.000
 IQW  HNAA  NAB  C2    116.99  3.000
 IQW  HNAB  NAB  C2    117.04  3.000
 IQW  HNAD  NAC  HNAC  116.78  3.000
 IQW  HNAD  NAC  C6    120.48  3.000
 IQW  HNAC  NAC  C6    118.28  3.000
 IQW  HAD   CAD  CAL   119.57  3.000
 IQW  HAD   CAD  CAF   119.14  3.000
 IQW  CAL   CAD  CAF   121.29  3.000
 IQW  HAE   CAE  CAL   119.62  3.000
 IQW  HAE   CAE  CAG   119.13  3.000
 IQW  CAL   CAE  CAG   121.24  3.000
 IQW  HAF   CAF  CAN   119.51  3.000
 IQW  HAF   CAF  CAD   119.49  3.000
 IQW  CAN   CAF  CAD   120.99  3.000
 IQW  HAG   CAG  CAN   119.78  3.000
 IQW  HAG   CAG  CAE   119.20  3.000
 IQW  CAN   CAG  CAE   121.01  3.000
 IQW  HAH   CAH  CAP   129.37  3.000
 IQW  HAH   CAH  NAK   120.80  3.000
 IQW  CAP   CAH  NAK   109.78  3.000
 IQW  HNAK  NAK  CAH   125.29  3.000
 IQW  HNAK  NAK  C4    125.20  3.000
 IQW  CAH   NAK  C4    109.51  3.000
 IQW  CAE   CAL  CAD   117.71  3.000
 IQW  CAE   CAL  CAA   121.11  3.000
 IQW  CAD   CAL  CAA   121.17  3.000
 IQW  CAP   CAN  CAG   121.42  3.000
 IQW  CAP   CAN  CAF   120.80  3.000
 IQW  CAG   CAN  CAF   117.76  3.000
 IQW  CAN   CAP  CAH   124.83  3.000
 IQW  CAN   CAP  C5    129.43  3.000
 IQW  CAH   CAP  C5    105.71  3.000
 IQW  HAAB  CAA  HAAA  108.17  3.000
 IQW  HAAB  CAA  HAA   107.23  3.000
 IQW  HAAA  CAA  HAA   107.14  3.000
 IQW  HAAB  CAA  CAL   111.53  3.000
 IQW  HAAA  CAA  CAL   111.62  3.000
 IQW  HAA   CAA  CAL   110.93  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
 IQW  CONST_01  C4    N3   C2   N1     0.00   0.0  0
 IQW  CONST_02  C4    C5   C6   N1     0.00   0.0  0
 IQW  CONST_03  CAP   C5   C6   N1   180.00   0.0  0
 IQW  CONST_04  C5    C6   N1   C2     0.00   0.0  0
 IQW  CONST_05  C5    C4   N3   C2     0.00   0.0  0
 IQW  CONST_06  NAK   C4   N3   C2   180.00   0.0  0
 IQW  CONST_07  C6    N1   C2   N3     0.00   0.0  0
 IQW  CONST_08  C6    C5   C4   N3     0.00   0.0  0
 IQW  CONST_09  CAP   C5   C4   N3   180.00   0.0  0
 IQW  CONST_10  CAH   NAK  C4   N3   180.00   0.0  0
 IQW  CONST_11  CAH   CAP  C5   C4     0.00   0.0  0
 IQW  CONST_12  CAN   CAP  C5   C4   180.00   0.0  0
 IQW  CONST_13  CAP   CAH  NAK  C4     0.00   0.0  0
 IQW  CONST_14  CAH   NAK  C4   C5     0.00   0.0  0
 IQW  CONST_15  NAK   CAH  CAP  C5     0.00   0.0  0
 IQW  CONST_18  NAK   C4   C5   C6   180.00   0.0  0
 IQW  CONST_19  CAH   CAP  C5   C6   180.00   0.0  0
 IQW  CONST_20  CAN   CAP  C5   C6     0.00   0.0  0
 IQW  CONST_21  CAG   CAN  CAF  CAD    0.00   0.0  0
 IQW  CONST_22  CAP   CAN  CAF  CAD  180.00   0.0  0
 IQW  CONST_23  CAG   CAE  CAL  CAD    0.00   0.0  0
 IQW  CONST_24  CAF   CAN  CAG  CAE    0.00   0.0  0
 IQW  CONST_25  CAP   CAN  CAG  CAE  180.00   0.0  0
 IQW  CONST_26  CAF   CAD  CAL  CAE    0.00   0.0  0
 IQW  CONST_29  CAP   C5   C4   NAK    0.00   0.0  0
 IQW  CONST_30  CAN   CAP  CAH  NAK  180.00   0.0  0
 IQW  CONST_31  CAN   CAF  CAD  CAL    0.00   0.0  0
 IQW  CONST_32  CAN   CAG  CAE  CAL    0.00   0.0  0
 IQW  CONST_33  NAC   C6   N1   C2   180.00   0.0  0
 IQW  CONST_34  NAB   C2   N3   C4   180.00   0.0  0
 IQW  CONST_35  NAC   C6   C5   C4   180.00   0.0  0
 IQW  CONST_36  NAB   C2   N1   C6   180.00   0.0  0
 IQW  CONST_37  CAF   CAD  CAL  CAA  180.00   0.0  0
 IQW  CONST_38  CAG   CAE  CAL  CAA  180.00   0.0  0
 IQW  CONST_39  CAP   C5   C6   NAC    0.00   0.0  0
 IQW  CONST_40  HNAK  NAK  C4   N3     0.00   0.0  0
 IQW  CONST_41  HAH   CAH  NAK  C4   180.00   0.0  0
 IQW  CONST_42  HAE   CAE  CAL  CAD  180.00   0.0  0
 IQW  CONST_43  HAD   CAD  CAL  CAE  180.00   0.0  0
 IQW  CONST_44  HAG   CAG  CAN  CAF  180.00   0.0  0
 IQW  CONST_45  HAF   CAF  CAN  CAG  180.00   0.0  0
 IQW  CONST_48  HNAC  NAC  C6   N1     0.00   0.0  0
 IQW  CONST_49  HNAD  NAC  C6   N1   180.00   0.0  0
 IQW  Var_01    HAA   CAA  CAL  CAD   94.03  30.0  2

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
 IQW  plan-1  CAD   0.020
 IQW  plan-1  CAE   0.020
 IQW  plan-1  CAF   0.020
 IQW  plan-1  CAG   0.020
 IQW  plan-1  CAL   0.020
 IQW  plan-1  CAN   0.020
 IQW  plan-1  CAP   0.020
 IQW  plan-1  HAD   0.020
 IQW  plan-1  HAE   0.020
 IQW  plan-1  HAF   0.020
 IQW  plan-1  HAG   0.020
 IQW  plan-1  CAA   0.020
 IQW  plan-2  N1    0.020
 IQW  plan-2  C2    0.020
 IQW  plan-2  N3    0.020
 IQW  plan-2  C4    0.020
 IQW  plan-2  C5    0.020
 IQW  plan-2  C6    0.020
 IQW  plan-2  NAB   0.020
 IQW  plan-2  NAC   0.020
 IQW  plan-2  CAH   0.020
 IQW  plan-2  NAK   0.020
 IQW  plan-2  CAN   0.020
 IQW  plan-2  CAP   0.020
 IQW  plan-2  HAH   0.020
 IQW  plan-2  HNAK  0.020
 IQW  plan-3  C2    0.020
 IQW  plan-3  NAB   0.020
 IQW  plan-3  HNAB  0.020
 IQW  plan-3  HNAA  0.020
 IQW  plan-4  C6    0.020
 IQW  plan-4  NAC   0.020
 IQW  plan-4  HNAC  0.020
 IQW  plan-4  HNAD  0.020

