# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:40:43 2021
#   Inital geometry file: a 50 line input string
#   Ligand name: 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc2c(N)ncnc12
#
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
 W4S  W4S  7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  19  11  .  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_W4S
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
 W4S  C01   C  CH3   0  -0.532  -44.4167  -29.2172  2.2082
 W4S  C03   C  CR15  0  -0.009  -46.8309  -29.0184  2.8524
 W4S  C04   C  CR15  0  -0.437  -47.5760  -28.9511  3.9927
 W4S  C05   C  CR56  0  -0.084  -46.6469  -29.0117  5.0721
 W4S  C06   C  CR6   0   0.436  -46.6918  -28.9924  6.4793
 W4S  C09   C  CR16  0   0.037  -44.4053  -29.1675  6.5009
 W4S  C11   C  CR56  0   0.497  -45.3680  -29.1156  4.5130
 W4S  N02   N  NR5   0  -0.503  -45.4956  -29.1175  3.1632
 W4S  N07   N  NH2   0  -0.824  -47.8448  -28.9197  7.1603
 W4S  N08   N  N     0  -0.480  -45.5525  -29.0709  7.1720
 W4S  N10   N  N     0  -0.462  -44.2228  -29.1965  5.1971
 W4S  H011  H  HCH3  0   0.263  -43.4710  -29.2088  2.7423
 W4S  H012  H  HCH3  0   0.256  -44.4875  -30.1425  1.6383
 W4S  H013  H  HCH3  0   0.257  -44.4370  -28.3739  1.5204
 W4S  H031  H  HCR5  0   0.285  -47.1481  -29.0042  1.8216
 W4S  H041  H  HCR5  0   0.254  -48.6500  -28.8696  4.0419
 W4S  H091  H  HCR6  0   0.243  -43.5113  -29.2292  7.1135
 W4S  H071  H  HNH2  0   0.397  -47.8216  -28.7994  8.1582
 W4S  H072  H  HNH2  0   0.405  -48.7118  -28.7234  6.6927

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
 W4S  C01  N02   single    1.444  0.020  1.444
 W4S  C03  N02   aromatic  1.375  0.020  1.375
 W4S  C03  C04   aromatic  1.364  0.020  1.364
 W4S  N02  C11   aromatic  1.356  0.020  1.356
 W4S  C04  C05   aromatic  1.426  0.020  1.426
 W4S  C11  C05   aromatic  1.400  0.020  1.400
 W4S  C11  N10   aromatic  1.336  0.020  1.336
 W4S  C05  C06   aromatic  1.408  0.020  1.408
 W4S  N10  C09   aromatic  1.317  0.020  1.317
 W4S  C06  N08   aromatic  1.336  0.020  1.336
 W4S  C06  N07   single    1.341  0.020  1.341
 W4S  C09  N08   aromatic  1.333  0.020  1.333
 W4S  C01  H011  single    0.970  0.020  1.090
 W4S  C01  H012  single    0.970  0.020  1.090
 W4S  C01  H013  single    0.970  0.020  1.090
 W4S  C03  H031  single    0.930  0.020  1.080
 W4S  C04  H041  single    0.930  0.020  1.080
 W4S  C09  H091  single    0.930  0.020  1.080
 W4S  N07  H071  single    0.860  0.020  1.020
 W4S  N07  H072  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
 W4S  H013  C01  H012  109.05  3.000
 W4S  H013  C01  H011  108.73  3.000
 W4S  H012  C01  H011  108.69  3.000
 W4S  H013  C01  N02   110.51  3.000
 W4S  H012  C01  N02   110.86  3.000
 W4S  H011  C01  N02   108.95  3.000
 W4S  H031  C03  N02   120.18  3.000
 W4S  H031  C03  C04   129.62  3.000
 W4S  N02   C03  C04   110.19  3.000
 W4S  H041  C04  C05   128.16  3.000
 W4S  H041  C04  C03   125.88  3.000
 W4S  C05   C04  C03   105.96  3.000
 W4S  C11   C05  C06   115.43  3.000
 W4S  C06   C05  C04   137.34  3.000
 W4S  C11   C05  C04   107.23  3.000
 W4S  N08   C06  N07   118.24  3.000
 W4S  N07   C06  C05   122.39  3.000
 W4S  N08   C06  C05   119.36  3.000
 W4S  H091  C09  N10   116.32  3.000
 W4S  H091  C09  N08   115.40  3.000
 W4S  N10   C09  N08   128.29  3.000
 W4S  N10   C11  N02   126.17  3.000
 W4S  N10   C11  C05   125.66  3.000
 W4S  N02   C11  C05   108.17  3.000
 W4S  C11   N02  C03   108.45  3.000
 W4S  C11   N02  C01   126.02  3.000
 W4S  C03   N02  C01   125.53  3.000
 W4S  H072  N07  H071  117.30  3.000
 W4S  H072  N07  C06   121.08  3.000
 W4S  H071  N07  C06   119.39  3.000
 W4S  C09   N08  C06   118.51  3.000
 W4S  C11   N10  C09   112.75  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
 W4S  CONST_01  C05   C11  N02  C03    0.00   0.0  0
 W4S  CONST_02  N10   C11  N02  C03  180.00   0.0  0
 W4S  CONST_03  C11   C05  C04  C03    0.00   0.0  0
 W4S  CONST_04  C06   C05  C04  C03  180.00   0.0  0
 W4S  CONST_05  C11   N02  C03  C04    0.00   0.0  0
 W4S  CONST_06  N02   C11  C05  C04    0.00   0.0  0
 W4S  CONST_07  N10   C11  C05  C04  180.00   0.0  0
 W4S  CONST_08  N08   C06  C05  C04  180.00   0.0  0
 W4S  CONST_09  N02   C03  C04  C05    0.00   0.0  0
 W4S  CONST_10  C09   N10  C11  C05    0.00   0.0  0
 W4S  CONST_11  C09   N08  C06  C05    0.00   0.0  0
 W4S  CONST_12  N02   C11  C05  C06  180.00   0.0  0
 W4S  CONST_13  N10   C11  C05  C06    0.00   0.0  0
 W4S  CONST_14  N10   C09  N08  C06    0.00   0.0  0
 W4S  CONST_15  N02   C11  N10  C09  180.00   0.0  0
 W4S  CONST_16  N08   C06  C05  C11    0.00   0.0  0
 W4S  CONST_17  N08   C09  N10  C11    0.00   0.0  0
 W4S  CONST_18  C04   C03  N02  C01  180.00   0.0  0
 W4S  CONST_19  C05   C11  N02  C01  180.00   0.0  0
 W4S  CONST_20  N10   C11  N02  C01    0.00   0.0  0
 W4S  CONST_21  N07   C06  C05  C04    0.00   0.0  0
 W4S  CONST_22  N07   C06  N08  C09  180.00   0.0  0
 W4S  CONST_23  N07   C06  C05  C11  180.00   0.0  0
 W4S  CONST_24  H031  C03  C04  C05  180.00   0.0  0
 W4S  CONST_25  H041  C04  C05  C06    0.00   0.0  0
 W4S  CONST_26  H091  C09  N08  C06  180.00   0.0  0
 W4S  CONST_27  H071  N07  C06  C05  180.00   0.0  0
 W4S  CONST_28  H072  N07  C06  C05    0.00   0.0  0
 W4S  Var_01    H011  C01  N02  C03  175.91  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
 W4S  plan-1  C01   0.020
 W4S  plan-1  C03   0.020
 W4S  plan-1  C04   0.020
 W4S  plan-1  C05   0.020
 W4S  plan-1  C06   0.020
 W4S  plan-1  C09   0.020
 W4S  plan-1  C11   0.020
 W4S  plan-1  N02   0.020
 W4S  plan-1  N07   0.020
 W4S  plan-1  N08   0.020
 W4S  plan-1  N10   0.020
 W4S  plan-1  H031  0.020
 W4S  plan-1  H041  0.020
 W4S  plan-1  H091  0.020
 W4S  plan-2  C06   0.020
 W4S  plan-2  N07   0.020
 W4S  plan-2  H071  0.020
 W4S  plan-2  H072  0.020

