# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:32:38 2021
#   Inital geometry file: a 80 line input string
#   Ligand name: 7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n(Cc2occc2)c3ncnc(N)c3c1C
#
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
 W5S  W5S  7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  32  18  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W5S
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
 W5S  N12   N  NR5   0  -0.556  -45.9555  -29.2230  2.6834
 W5S  C13   C  CH2   0  -0.442  -44.9624  -29.4696  1.6582
 W5S  C15   C  CR15  0  -0.365  -43.5576  -31.6491  1.8095
 W5S  C17   C  CR15  0  -0.004  -45.1211  -32.9729  0.9520
 W5S  C01   C  CH3   0  -0.752  -47.9210  -29.0535  1.1442
 W5S  C02   C  CR5   0   0.321  -47.3259  -29.0870  2.5059
 W5S  C03   C  CR5   0  -0.086  -47.9316  -28.9705  3.7285
 W5S  C04   C  CH3   0  -0.787  -49.3863  -28.7873  4.0071
 W5S  C05   C  CR56  0  -0.078  -46.8820  -29.0480  4.7014
 W5S  C06   C  CR6   0   0.414  -46.7627  -29.0028  6.1033
 W5S  C09   C  CR16  0   0.033  -44.4950  -29.2670  5.8702
 W5S  C11   C  CR56  0   0.492  -45.6798  -29.2095  4.0097
 W5S  C14   C  CR5   0   0.373  -44.6511  -30.9141  1.4970
 W5S  C16   C  CR15  0  -0.337  -43.8633  -32.9976  1.4490
 W5S  N07   N  NH2   0  -0.836  -47.8168  -28.8711  6.9255
 W5S  N08   N  N     0  -0.478  -45.5531  -29.1168  6.6630
 W5S  N10   N  N     0  -0.460  -44.4664  -29.3238  4.5537
 W5S  O18   O  O     0  -0.409  -45.6069  -31.7138  0.9740
 W5S  H131  H  HCH2  0   0.296  -44.0451  -28.9505  1.9329
 W5S  H132  H  HCH2  0   0.297  -45.3090  -29.0288  0.7225
 W5S  H171  H  HCR5  0   0.279  -45.7733  -33.7369  0.5610
 W5S  H012  H  HCH3  0   0.254  -47.7268  -29.9702  0.5857
 W5S  H011  H  HCH3  0   0.262  -48.9998  -28.9298  1.2031
 W5S  H013  H  HCH3  0   0.255  -47.5301  -28.2228  0.5531
 W5S  H041  H  HCH3  0   0.243  -49.7837  -29.5912  4.6308
 W5S  H042  H  HCH3  0   0.242  -49.5860  -27.8445  4.5220
 W5S  H043  H  HCH3  0   0.255  -49.9764  -28.7776  3.0924
 W5S  H091  H  HCR6  0   0.241  -43.5387  -29.3516  6.3771
 W5S  H161  H  HCR5  0   0.264  -43.2324  -33.8649  1.5541
 W5S  H072  H  HNH2  0   0.396  -47.6558  -28.7407  7.9092
 W5S  H071  H  HNH2  0   0.414  -48.7303  -28.6446  6.5763
 W5S  H151  H  HCR5  0   0.262  -42.6469  -31.2772  2.2502

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
 W5S  C01  C02   single    1.486  0.020  1.486
 W5S  C17  C16   aromatic  1.353  0.020  1.353
 W5S  C17  O18   aromatic  1.350  0.020  1.350
 W5S  C16  C15   aromatic  1.429  0.020  1.429
 W5S  O18  C14   aromatic  1.351  0.020  1.351
 W5S  C15  C14   aromatic  1.354  0.020  1.354
 W5S  C14  C13   single    1.486  0.020  1.486
 W5S  C13  N12   single    1.448  0.020  1.448
 W5S  C02  N12   aromatic  1.389  0.020  1.389
 W5S  C02  C03   aromatic  1.369  0.020  1.369
 W5S  N12  C11   aromatic  1.355  0.020  1.355
 W5S  C03  C04   single    1.492  0.020  1.492
 W5S  C03  C05   aromatic  1.433  0.020  1.433
 W5S  C11  N10   aromatic  1.335  0.020  1.335
 W5S  C11  C05   aromatic  1.396  0.020  1.396
 W5S  N10  C09   aromatic  1.318  0.020  1.318
 W5S  C05  C06   aromatic  1.408  0.020  1.408
 W5S  C09  N08   aromatic  1.331  0.020  1.331
 W5S  C06  N08   aromatic  1.338  0.020  1.338
 W5S  C06  N07   single    1.343  0.020  1.343
 W5S  C13  H131  single    0.970  0.020  1.090
 W5S  C13  H132  single    0.970  0.020  1.090
 W5S  C15  H151  single    0.930  0.020  1.080
 W5S  C17  H171  single    0.930  0.020  1.080
 W5S  C01  H012  single    0.970  0.020  1.090
 W5S  C01  H011  single    0.970  0.020  1.090
 W5S  C01  H013  single    0.970  0.020  1.090
 W5S  C04  H041  single    0.970  0.020  1.090
 W5S  C04  H042  single    0.970  0.020  1.090
 W5S  C04  H043  single    0.970  0.020  1.090
 W5S  C09  H091  single    0.930  0.020  1.080
 W5S  C16  H161  single    0.930  0.020  1.080
 W5S  N07  H072  single    0.860  0.020  1.020
 W5S  N07  H071  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
 W5S  C11   N12  C02   108.97  3.000
 W5S  C11   N12  C13   123.72  3.000
 W5S  C02   N12  C13   127.08  3.000
 W5S  H132  C13  H131  106.93  3.000
 W5S  H132  C13  C14   111.48  3.000
 W5S  H131  C13  C14   108.31  3.000
 W5S  H132  C13  N12   108.69  3.000
 W5S  H131  C13  N12   108.53  3.000
 W5S  C14   C13  N12   112.70  3.000
 W5S  H151  C15  C16   127.55  3.000
 W5S  H151  C15  C14   126.11  3.000
 W5S  C16   C15  C14   106.33  3.000
 W5S  H171  C17  O18   116.70  3.000
 W5S  H171  C17  C16   133.08  3.000
 W5S  O18   C17  C16   110.23  3.000
 W5S  H013  C01  H011  107.33  3.000
 W5S  H013  C01  H012  107.36  3.000
 W5S  H011  C01  H012  107.46  3.000
 W5S  H013  C01  C02   111.69  3.000
 W5S  H011  C01  C02   110.49  3.000
 W5S  H012  C01  C02   112.26  3.000
 W5S  C03   C02  C01   129.71  3.000
 W5S  C03   C02  N12   109.31  3.000
 W5S  C01   C02  N12   120.96  3.000
 W5S  C05   C03  C04   126.42  3.000
 W5S  C05   C03  C02   106.11  3.000
 W5S  C04   C03  C02   127.46  3.000
 W5S  H043  C04  H042  106.81  3.000
 W5S  H043  C04  H041  106.81  3.000
 W5S  H042  C04  H041  107.43  3.000
 W5S  H043  C04  C03   111.88  3.000
 W5S  H042  C04  C03   111.84  3.000
 W5S  H041  C04  C03   111.77  3.000
 W5S  C11   C05  C06   115.09  3.000
 W5S  C06   C05  C03   137.42  3.000
 W5S  C11   C05  C03   107.49  3.000
 W5S  N08   C06  N07   117.51  3.000
 W5S  N07   C06  C05   123.11  3.000
 W5S  N08   C06  C05   119.38  3.000
 W5S  H091  C09  N10   116.35  3.000
 W5S  H091  C09  N08   115.53  3.000
 W5S  N10   C09  N08   128.12  3.000
 W5S  N10   C11  C05   126.21  3.000
 W5S  C05   C11  N12   108.11  3.000
 W5S  N10   C11  N12   125.67  3.000
 W5S  O18   C14  C15   109.83  3.000
 W5S  C15   C14  C13   132.19  3.000
 W5S  O18   C14  C13   117.96  3.000
 W5S  H161  C16  C17   126.51  3.000
 W5S  H161  C16  C15   127.56  3.000
 W5S  C17   C16  C15   105.93  3.000
 W5S  H071  N07  H072  117.18  3.000
 W5S  H071  N07  C06   121.55  3.000
 W5S  H072  N07  C06   119.08  3.000
 W5S  C09   N08  C06   118.64  3.000
 W5S  C11   N10  C09   112.56  3.000
 W5S  C14   O18  C17   107.68  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
 W5S  CONST_01  C05   C03  C02  N12    0.00   0.0  0
 W5S  CONST_02  C09   N10  C11  N12  180.00   0.0  0
 W5S  CONST_03  C03   C05  C11  N12    0.00   0.0  0
 W5S  CONST_04  C06   C05  C11  N12  180.00   0.0  0
 W5S  CONST_05  O18   C17  C16  C15    0.00   0.0  0
 W5S  CONST_06  C17   O18  C14  C15    0.00   0.0  0
 W5S  CONST_07  C14   C15  C16  C17    0.00   0.0  0
 W5S  CONST_08  N10   C11  N12  C02  180.00   0.0  0
 W5S  CONST_09  C05   C11  N12  C02    0.00   0.0  0
 W5S  CONST_10  C11   C05  C03  C02    0.00   0.0  0
 W5S  CONST_11  C06   C05  C03  C02  180.00   0.0  0
 W5S  CONST_12  C11   N12  C02  C03    0.00   0.0  0
 W5S  CONST_13  N10   C11  C05  C03  180.00   0.0  0
 W5S  CONST_14  N08   C06  C05  C03  180.00   0.0  0
 W5S  CONST_15  C09   N10  C11  C05    0.00   0.0  0
 W5S  CONST_16  C09   N08  C06  C05    0.00   0.0  0
 W5S  CONST_17  N10   C11  C05  C06    0.00   0.0  0
 W5S  CONST_18  N10   C09  N08  C06    0.00   0.0  0
 W5S  CONST_19  N08   C09  N10  C11    0.00   0.0  0
 W5S  CONST_20  N08   C06  C05  C11    0.00   0.0  0
 W5S  CONST_21  C16   C17  O18  C14    0.00   0.0  0
 W5S  CONST_22  O18   C14  C15  C16    0.00   0.0  0
 W5S  CONST_23  C04   C03  C02  N12  180.00   0.0  0
 W5S  CONST_24  C17   O18  C14  C13  180.00   0.0  0
 W5S  CONST_25  C16   C15  C14  C13  180.00   0.0  0
 W5S  CONST_26  C03   C02  N12  C13  180.00   0.0  0
 W5S  CONST_27  N10   C11  N12  C13    0.00   0.0  0
 W5S  CONST_28  C05   C11  N12  C13  180.00   0.0  0
 W5S  CONST_29  C11   N12  C02  C01  180.00   0.0  0
 W5S  CONST_30  C05   C03  C02  C01  180.00   0.0  0
 W5S  CONST_31  N07   C06  C05  C03    0.00   0.0  0
 W5S  CONST_32  C11   C05  C03  C04  180.00   0.0  0
 W5S  CONST_33  C06   C05  C03  C04    0.00   0.0  0
 W5S  CONST_34  N07   C06  N08  C09  180.00   0.0  0
 W5S  CONST_35  N07   C06  C05  C11  180.00   0.0  0
 W5S  CONST_36  H171  C17  C16  C15  180.00   0.0  0
 W5S  CONST_37  H151  C15  C16  C17  180.00   0.0  0
 W5S  CONST_38  H091  C09  N08  C06  180.00   0.0  0
 W5S  CONST_39  H161  C16  C15  C14  180.00   0.0  0
 W5S  CONST_40  H072  N07  C06  C05  180.00   0.0  0
 W5S  CONST_41  H071  N07  C06  C05    0.00   0.0  0
 W5S  Var_01    O18   C14  C13  N12   69.07  30.0  2
 W5S  Var_02    C14   C13  N12  C02  -94.32  30.0  2
 W5S  Var_03    H012  C01  C02  N12   60.77  30.0  2
 W5S  Var_04    H041  C04  C03  C02  121.26  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
 W5S  plan-1  C13   0.020
 W5S  plan-1  C15   0.020
 W5S  plan-1  C17   0.020
 W5S  plan-1  C14   0.020
 W5S  plan-1  C16   0.020
 W5S  plan-1  O18   0.020
 W5S  plan-1  H171  0.020
 W5S  plan-1  H161  0.020
 W5S  plan-1  H151  0.020
 W5S  plan-2  N12   0.020
 W5S  plan-2  C13   0.020
 W5S  plan-2  C01   0.020
 W5S  plan-2  C02   0.020
 W5S  plan-2  C03   0.020
 W5S  plan-2  C04   0.020
 W5S  plan-2  C05   0.020
 W5S  plan-2  C06   0.020
 W5S  plan-2  C09   0.020
 W5S  plan-2  C11   0.020
 W5S  plan-2  N07   0.020
 W5S  plan-2  N08   0.020
 W5S  plan-2  N10   0.020
 W5S  plan-2  H091  0.020
 W5S  plan-3  C06   0.020
 W5S  plan-3  N07   0.020
 W5S  plan-3  H072  0.020
 W5S  plan-3  H071  0.020

