# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:53:40 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
#
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
 3RW  3RW  '[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone'  ligand  52  30  .  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_3RW
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
 3RW  C1    C  CR16  0   0.047    4.8618   2.5340  -0.7594
 3RW  N1    N  NH1   0  -0.670   -3.0087  -0.3876   0.6511
 3RW  O1    O  O     0  -0.389    1.4282  -2.3790   1.3275
 3RW  C2    C  CR6   0   0.400    2.7983   1.7859  -0.0828
 3RW  N2    N  N     0  -0.467    3.5911   2.7889  -0.4694
 3RW  C3    C  CR15  0   0.019    4.0088  -1.6432   0.2468
 3RW  N3    N  N     0  -0.459    5.4874   1.3771  -0.6872
 3RW  C4    C  CR5   0  -0.139    2.8819  -0.8548   0.2978
 3RW  N4    N  NR5   0  -0.503    5.0822  -0.9144  -0.1383
 3RW  C5    C  CR56  0  -0.104    3.3153   0.4706  -0.0555
 3RW  N5    N  NH2   0  -0.821    1.5364   2.1027   0.2502
 3RW  C6    C  CR56  0   0.516    4.6854   0.3794  -0.3237
 3RW  N6    N  N     0  -0.343   -0.6414  -0.0028  -2.0554
 3RW  C7    C  CH1   0  -0.141    6.4361  -1.4284  -0.3504
 3RW  N7    N  N     0  -0.419   -0.7670  -0.8572   0.5716
 3RW  C8    C  CH3   0  -0.651    7.0097  -1.9654   0.9527
 3RW  N8    N  N     0  -0.401   -8.4693   1.6047  -0.1408
 3RW  C9    C  C     0   0.308    1.5708  -1.4194   0.5949
 3RW  C10   C  CR6   0   0.012    0.3771  -0.8436  -0.1026
 3RW  C11   C  CR16  0  -0.112    0.4549  -0.4105  -1.4151
 3RW  C12   C  CR16  0  -0.151   -1.7778   0.0020  -1.4017
 3RW  C13   C  CR6   0   0.454   -1.8566  -0.4189  -0.0493
 3RW  C14   C  CH3   0  -0.651    6.4456  -2.4696  -1.4605
 3RW  C15   C  CR6   0   0.025   -6.7384   0.0803   0.5303
 3RW  C16   C  CR16  0  -0.188   -7.4868  -0.9823   0.0365
 3RW  C17   C  CR16  0  -0.099   -7.2889   1.3528   0.4107
 3RW  C18   C  CH2   0  -0.553   -5.3805  -0.1234   1.1341
 3RW  C19   C  CR16  0  -0.317   -8.7219  -0.7344  -0.5405
 3RW  C20   C  CH2   0  -0.253   -4.3016  -0.1368   0.0569
 3RW  C21   C  CR16  0  -0.073   -9.1687   0.5771  -0.6074
 3RW  H1    H  HCR6  0   0.252    5.4541   3.3862  -1.0755
 3RW  HN1   H  HNH1  0   0.392   -2.9863  -0.8656   1.5394
 3RW  H3    H  HCR5  0   0.317    4.0874  -2.7049   0.4216
 3RW  HN5   H  HNH2  0   0.400    1.3135   3.0795   0.3481
 3RW  HN5A  H  HNH2  0   0.408    0.9684   1.4700   0.7843
 3RW  H7    H  HCH1  0   0.273    7.0220  -0.5661  -0.6688
 3RW  H8    H  HCH3  0   0.230    6.4562  -2.8395   1.2989
 3RW  H8A   H  HCH3  0   0.246    8.0457  -2.2677   0.8030
 3RW  H8B   H  HCH3  0   0.246    6.9883  -1.2091   1.7368
 3RW  H11   H  HCR6  0   0.274    1.3857  -0.4097  -1.9675
 3RW  H12   H  HCR6  0   0.283   -2.6578   0.3347  -1.9393
 3RW  H14   H  HCH3  0   0.246    6.0030  -2.0778  -2.3759
 3RW  H14A  H  HCH3  0   0.247    7.4719  -2.7618  -1.6803
 3RW  H14B  H  HCH3  0   0.230    5.9013  -3.3702  -1.1713
 3RW  H16   H  HCR6  0   0.268   -7.1095  -1.9955   0.1106
 3RW  H17   H  HCR6  0   0.257   -6.7419   2.2112   0.7902
 3RW  H18   H  HCH2  0   0.266   -5.1657   0.6705   1.8526
 3RW  H18A  H  HCH2  0   0.265   -5.3594  -1.0695   1.6819
 3RW  H19   H  HCR6  0   0.271   -9.3307  -1.5397  -0.9285
 3RW  H20   H  HCH2  0   0.248   -4.2942   0.8310  -0.4521
 3RW  H20A  H  HCH2  0   0.242   -4.5442  -0.8936  -0.6993
 3RW  H21   H  HCR6  0   0.263  -10.1306   0.8058  -1.0525

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
 3RW  N3   C1    aromatic  1.317  0.020  1.317
 3RW  C1   N2    aromatic  1.328  0.020  1.328
 3RW  C1   H1    single    0.930  0.020  1.080
 3RW  C13  N1    single    1.349  0.020  1.349
 3RW  C20  N1    single    1.445  0.020  1.445
 3RW  N1   HN1   single    0.890  0.020  1.040
 3RW  C9   O1    double    1.216  0.020  1.216
 3RW  N2   C2    aromatic  1.336  0.020  1.336
 3RW  C5   C2    aromatic  1.414  0.020  1.414
 3RW  C2   N5    single    1.343  0.020  1.343
 3RW  N4   C3    aromatic  1.353  0.020  1.353
 3RW  C3   C4    aromatic  1.376  0.020  1.376
 3RW  C3   H3    single    0.930  0.020  1.080
 3RW  N3   C6    aromatic  1.331  0.020  1.331
 3RW  C5   C4    aromatic  1.439  0.020  1.439
 3RW  C4   C9    single    1.458  0.020  1.458
 3RW  C7   N4    single    1.464  0.020  1.464
 3RW  N4   C6    aromatic  1.366  0.020  1.366
 3RW  C6   C5    aromatic  1.399  0.020  1.399
 3RW  N5   HN5   single    0.890  0.020  1.040
 3RW  N5   HN5A  single    0.890  0.020  1.040
 3RW  C11  N6    aromatic  1.333  0.020  1.333
 3RW  N6   C12   aromatic  1.311  0.020  1.311
 3RW  C14  C7    single    1.522  0.020  1.522
 3RW  C7   C8    single    1.522  0.020  1.522
 3RW  C7   H7    single    0.970  0.020  1.090
 3RW  C10  N7    aromatic  1.328  0.020  1.328
 3RW  N7   C13   aromatic  1.328  0.020  1.328
 3RW  C8   H8    single    0.970  0.020  1.090
 3RW  C8   H8A   single    0.970  0.020  1.090
 3RW  C8   H8B   single    0.970  0.020  1.090
 3RW  C21  N8    aromatic  1.328  0.020  1.328
 3RW  N8   C17   aromatic  1.327  0.020  1.327
 3RW  C9   C10   single    1.498  0.020  1.498
 3RW  C11  C10   aromatic  1.384  0.020  1.384
 3RW  C11  H11   single    0.930  0.020  1.080
 3RW  C12  C13   aromatic  1.419  0.020  1.419
 3RW  C12  H12   single    0.930  0.020  1.080
 3RW  C14  H14   single    0.970  0.020  1.090
 3RW  C14  H14A  single    0.970  0.020  1.090
 3RW  C14  H14B  single    0.970  0.020  1.090
 3RW  C16  C15   aromatic  1.390  0.020  1.390
 3RW  C17  C15   aromatic  1.392  0.020  1.392
 3RW  C15  C18   single    1.500  0.020  1.500
 3RW  C19  C16   aromatic  1.386  0.020  1.386
 3RW  C16  H16   single    0.930  0.020  1.080
 3RW  C17  H17   single    0.930  0.020  1.080
 3RW  C18  C20   single    1.525  0.020  1.525
 3RW  C18  H18   single    0.970  0.020  1.090
 3RW  C18  H18A  single    0.970  0.020  1.090
 3RW  C21  C19   aromatic  1.387  0.020  1.387
 3RW  C19  H19   single    0.930  0.020  1.080
 3RW  C20  H20   single    0.970  0.020  1.090
 3RW  C20  H20A  single    0.970  0.020  1.090
 3RW  C21  H21   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
 3RW  H1    C1   N3    116.53  3.000
 3RW  H1    C1   N2    115.80  3.000
 3RW  N3    C1   N2    127.66  3.000
 3RW  HN1   N1   C20   117.65  3.000
 3RW  HN1   N1   C13   115.29  3.000
 3RW  C20   N1   C13   123.71  3.000
 3RW  N5    C2   C5    123.95  3.000
 3RW  N5    C2   N2    116.89  3.000
 3RW  C5    C2   N2    119.16  3.000
 3RW  C2    N2   C1    119.15  3.000
 3RW  H3    C3   N4    121.22  3.000
 3RW  H3    C3   C4    128.12  3.000
 3RW  N4    C3   C4    110.58  3.000
 3RW  C6    N3   C1    112.79  3.000
 3RW  C9    C4   C5    132.67  3.000
 3RW  C9    C4   C3    121.47  3.000
 3RW  C5    C4   C3    105.78  3.000
 3RW  C7    N4   C6    125.56  3.000
 3RW  C6    N4   C3    108.56  3.000
 3RW  C7    N4   C3    125.86  3.000
 3RW  C6    C5   C4    106.38  3.000
 3RW  C6    C5   C2    114.53  3.000
 3RW  C4    C5   C2    138.75  3.000
 3RW  HN5A  N5   HN5   115.75  3.000
 3RW  HN5A  N5   C2    120.98  3.000
 3RW  HN5   N5   C2    117.45  3.000
 3RW  C5    C6   N4    108.68  3.000
 3RW  C5    C6   N3    126.42  3.000
 3RW  N4    C6   N3    124.91  3.000
 3RW  C12   N6   C11   118.32  3.000
 3RW  H7    C7   C14   108.95  3.000
 3RW  H7    C7   C8    109.07  3.000
 3RW  C14   C7   C8    112.39  3.000
 3RW  H7    C7   N4    105.17  3.000
 3RW  C8    C7   N4    110.39  3.000
 3RW  C14   C7   N4    110.59  3.000
 3RW  C13   N7   C10   117.78  3.000
 3RW  H8B   C8   H8A   108.06  3.000
 3RW  H8B   C8   H8    108.53  3.000
 3RW  H8A   C8   H8    107.68  3.000
 3RW  H8B   C8   C7    111.34  3.000
 3RW  H8A   C8   C7    109.80  3.000
 3RW  H8    C8   C7    111.30  3.000
 3RW  C21   N8   C17   117.88  3.000
 3RW  C10   C9   C4    118.23  3.000
 3RW  C10   C9   O1    119.38  3.000
 3RW  C4    C9   O1    122.27  3.000
 3RW  C11   C10  C9    121.13  3.000
 3RW  C11   C10  N7    122.20  3.000
 3RW  C9    C10  N7    116.51  3.000
 3RW  H11   C11  C10   122.17  3.000
 3RW  H11   C11  N6    117.50  3.000
 3RW  C10   C11  N6    120.31  3.000
 3RW  H12   C12  C13   121.27  3.000
 3RW  H12   C12  N6    117.24  3.000
 3RW  C13   C12  N6    121.49  3.000
 3RW  C12   C13  N7    119.86  3.000
 3RW  C12   C13  N1    122.38  3.000
 3RW  N7    C13  N1    117.75  3.000
 3RW  H14B  C14  H14A  107.57  3.000
 3RW  H14B  C14  H14   108.47  3.000
 3RW  H14A  C14  H14   108.04  3.000
 3RW  H14B  C14  C7    111.60  3.000
 3RW  H14A  C14  C7    109.66  3.000
 3RW  H14   C14  C7    111.36  3.000
 3RW  C18   C15  C17   121.13  3.000
 3RW  C18   C15  C16   121.76  3.000
 3RW  C17   C15  C16   117.09  3.000
 3RW  H16   C16  C19   120.40  3.000
 3RW  H16   C16  C15   120.19  3.000
 3RW  C19   C16  C15   119.40  3.000
 3RW  H17   C17  C15   119.56  3.000
 3RW  H17   C17  N8    116.30  3.000
 3RW  C15   C17  N8    124.14  3.000
 3RW  H18A  C18  H18   107.19  3.000
 3RW  H18A  C18  C20   109.44  3.000
 3RW  H18   C18  C20   109.39  3.000
 3RW  H18A  C18  C15   109.68  3.000
 3RW  H18   C18  C15   110.13  3.000
 3RW  C20   C18  C15   110.94  3.000
 3RW  H19   C19  C21   120.36  3.000
 3RW  H19   C19  C16   121.20  3.000
 3RW  C21   C19  C16   118.45  3.000
 3RW  H20A  C20  H20   106.93  3.000
 3RW  H20A  C20  C18   109.67  3.000
 3RW  H20   C20  C18   109.02  3.000
 3RW  H20A  C20  N1    111.20  3.000
 3RW  H20   C20  N1    109.82  3.000
 3RW  C18   C20  N1    110.13  3.000
 3RW  H21   C21  C19   120.33  3.000
 3RW  H21   C21  N8    116.63  3.000
 3RW  C19   C21  N8    123.04  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
 3RW  CONST_01  N4   C6   N3   C1    180.00   0.0  0
 3RW  CONST_02  C5   C6   N3   C1      0.00   0.0  0
 3RW  CONST_03  C5   C2   N2   C1      0.00   0.0  0
 3RW  CONST_04  N3   C1   N2   C2      0.00   0.0  0
 3RW  CONST_05  C3   C4   C5   C2    180.00   0.0  0
 3RW  CONST_06  N3   C6   C5   C2      0.00   0.0  0
 3RW  CONST_07  N4   C6   C5   C2    180.00   0.0  0
 3RW  CONST_08  C6   N3   C1   N2      0.00   0.0  0
 3RW  CONST_09  C4   C5   C2   N2    180.00   0.0  0
 3RW  CONST_10  C6   C5   C2   N2      0.00   0.0  0
 3RW  CONST_11  N3   C6   N4   C3    180.00   0.0  0
 3RW  CONST_12  C5   C6   N4   C3      0.00   0.0  0
 3RW  CONST_13  C6   C5   C4   C3      0.00   0.0  0
 3RW  CONST_14  C4   C5   C6   N3    180.00   0.0  0
 3RW  CONST_15  C6   N4   C3   C4      0.00   0.0  0
 3RW  CONST_16  N4   C6   C5   C4      0.00   0.0  0
 3RW  CONST_17  C5   C4   C3   N4      0.00   0.0  0
 3RW  CONST_18  N7   C10  C11  N6      0.00   0.0  0
 3RW  CONST_19  N7   C13  C12  N6      0.00   0.0  0
 3RW  CONST_20  C16  C19  C21  N8      0.00   0.0  0
 3RW  CONST_21  C16  C15  C17  N8      0.00   0.0  0
 3RW  CONST_22  C12  C13  N7   C10     0.00   0.0  0
 3RW  CONST_23  C12  N6   C11  C10     0.00   0.0  0
 3RW  CONST_24  C13  C12  N6   C11     0.00   0.0  0
 3RW  CONST_25  C13  N7   C10  C11     0.00   0.0  0
 3RW  CONST_26  C21  C19  C16  C15     0.00   0.0  0
 3RW  CONST_27  C21  N8   C17  C15     0.00   0.0  0
 3RW  CONST_28  C19  C21  N8   C17     0.00   0.0  0
 3RW  CONST_29  C19  C16  C15  C17     0.00   0.0  0
 3RW  CONST_30  N5   C2   N2   C1    180.00   0.0  0
 3RW  CONST_31  C10  N7   C13  N1    180.00   0.0  0
 3RW  CONST_32  N6   C12  C13  N1    180.00   0.0  0
 3RW  CONST_33  C9   C4   C5   C2      0.00   0.0  0
 3RW  CONST_34  C7   N4   C6   N3      0.00   0.0  0
 3RW  CONST_35  C7   N4   C3   C4    180.00   0.0  0
 3RW  CONST_36  N5   C2   C5   C4      0.00   0.0  0
 3RW  CONST_37  C9   C4   C3   N4    180.00   0.0  0
 3RW  CONST_38  C7   N4   C6   C5    180.00   0.0  0
 3RW  CONST_39  C6   C5   C2   N5    180.00   0.0  0
 3RW  CONST_40  C9   C4   C5   C6    180.00   0.0  0
 3RW  CONST_41  C9   C10  C11  N6    180.00   0.0  0
 3RW  CONST_42  C18  C15  C17  N8    180.00   0.0  0
 3RW  CONST_43  C13  N7   C10  C9    180.00   0.0  0
 3RW  CONST_44  C19  C16  C15  C18   180.00   0.0  0
 3RW  CONST_45  H1   C1   N2   C2    180.00   0.0  0
 3RW  CONST_46  H3   C3   C4   C5    180.00   0.0  0
 3RW  CONST_47  H11  C11  C10  N7    180.00   0.0  0
 3RW  CONST_48  H12  C12  C13  N7    180.00   0.0  0
 3RW  CONST_49  H19  C19  C21  N8    180.00   0.0  0
 3RW  CONST_50  H17  C17  C15  C16   180.00   0.0  0
 3RW  CONST_51  H21  C21  C19  C16   180.00   0.0  0
 3RW  CONST_52  H16  C16  C15  C17   180.00   0.0  0
 3RW  CONST_53  C20  N1   C13  N7    180.00   0.0  0
 3RW  CONST_54  C20  N1   C13  C12     0.00   0.0  0
 3RW  CONST_55  HN5  N5   C2   N2      0.00   0.0  0
 3RW  CONST_57  HN1  N1   C13  N7      0.00   0.0  0
 3RW  Var_01    C10  C9   C4   C3   -144.10  30.0  2
 3RW  Var_02    N7   C10  C9   C4   -148.32  30.0  2
 3RW  Var_03    C14  C7   N4   C3     61.51  30.0  2
 3RW  Var_04    C20  C18  C15  C16    85.32  30.0  2
 3RW  Var_05    C15  C18  C20  N1   -177.70  30.0  1
 3RW  Var_06    C18  C20  N1   C13  -178.04  30.0  1
 3RW  Var_07    H14  C14  C7   N4     54.33  30.0  3
 3RW  Var_08    H8   C8   C7   N4     65.61  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
 3RW  plan-1  N1    0.020
 3RW  plan-1  N6    0.020
 3RW  plan-1  N7    0.020
 3RW  plan-1  C9    0.020
 3RW  plan-1  C10   0.020
 3RW  plan-1  C11   0.020
 3RW  plan-1  C12   0.020
 3RW  plan-1  C13   0.020
 3RW  plan-1  H11   0.020
 3RW  plan-1  H12   0.020
 3RW  plan-2  N8    0.020
 3RW  plan-2  C15   0.020
 3RW  plan-2  C16   0.020
 3RW  plan-2  C17   0.020
 3RW  plan-2  C18   0.020
 3RW  plan-2  C19   0.020
 3RW  plan-2  C21   0.020
 3RW  plan-2  H16   0.020
 3RW  plan-2  H17   0.020
 3RW  plan-2  H19   0.020
 3RW  plan-2  H21   0.020
 3RW  plan-3  C1    0.020
 3RW  plan-3  C2    0.020
 3RW  plan-3  N2    0.020
 3RW  plan-3  C3    0.020
 3RW  plan-3  N3    0.020
 3RW  plan-3  C4    0.020
 3RW  plan-3  N4    0.020
 3RW  plan-3  C5    0.020
 3RW  plan-3  N5    0.020
 3RW  plan-3  C6    0.020
 3RW  plan-3  C7    0.020
 3RW  plan-3  C9    0.020
 3RW  plan-3  H1    0.020
 3RW  plan-3  H3    0.020
 3RW  plan-4  N1    0.020
 3RW  plan-4  C13   0.020
 3RW  plan-4  C20   0.020
 3RW  plan-4  HN1   0.020
 3RW  plan-5  C2    0.020
 3RW  plan-5  N5    0.020
 3RW  plan-5  HN5   0.020
 3RW  plan-5  HN5A  0.020
 3RW  plan-6  O1    0.020
 3RW  plan-6  C4    0.020
 3RW  plan-6  C9    0.020
 3RW  plan-6  C10   0.020

