# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 04:10:01 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: (6R)-6-(4-methoxyphenyl)-2-methyl-6-[3-(pyrimidin-5-yl)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[C@@]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
#
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
 2FB  2FB  (6R)-6-(4-methoxyphenyl)-2-methyl-6-[3-(pyrimidin-5-yl)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-amine  ligand  49  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 OK
;

data_comp_2FB
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
 2FB  C1    C  CH3   0  -0.731   5.3119   3.0156   1.3368
 2FB  C2    C  CR5   0   0.056   4.0784   2.4974   0.6894
 2FB  N3    N  N     0  -0.384   3.6382   2.8524  -0.4749
 2FB  C4    C  CR5   0   0.213   2.4853   2.1878  -0.7464
 2FB  C5    C  CR5   0  -0.198   2.0155   1.3261   0.1796
 2FB  S6    S  S2    0   0.231   3.0779   1.3056   1.5097
 2FB  C7    C  CT    0  -0.153   0.7736   0.6633  -0.3519
 2FB  N8    N  N     0  -0.434   0.6110   1.2665  -1.6763
 2FB  C9    C  C     0   0.428   1.5599   2.1190  -1.8795
 2FB  N10   N  NH2   0  -0.835   1.6893   2.8931  -2.9686
 2FB  C11   C  CR6   0   0.129   1.0056  -0.8405  -0.4414
 2FB  C12   C  CR16  0  -0.292   1.1761  -1.4895  -1.6586
 2FB  C13   C  CR16  0  -0.328   1.4148  -2.8526  -1.7119
 2FB  C14   C  CR6   0   0.372   1.4850  -3.6036  -0.5399
 2FB  C15   C  CR16  0  -0.372   1.3147  -2.9637   0.6872
 2FB  C16   C  CR16  0  -0.275   1.0745  -1.5977   0.7215
 2FB  O17   O  O2    0  -0.471   1.7146  -4.9231  -0.6834
 2FB  C18   C  CH3   0  -0.437   1.7926  -5.7253   0.4778
 2FB  C19   C  CR6   0   0.236  -0.4842   0.9702   0.4510
 2FB  C20   C  CR16  0  -0.329  -0.5187   1.9135   1.4686
 2FB  C21   C  CR16  0  -0.225  -1.7109   2.1861   2.1313
 2FB  C22   C  CR16  0  -0.320  -2.8738   1.5220   1.7867
 2FB  C23   C  CR6   0   0.106  -2.8570   0.5729   0.7613
 2FB  C24   C  CR16  0  -0.344  -1.6604   0.3131   0.1027
 2FB  C25   C  CR6   0  -0.046  -4.0832  -0.1467   0.3864
 2FB  C26   C  CR16  0  -0.046  -5.3336   0.4649   0.3656
 2FB  N27   N  N     0  -0.386  -6.4416  -0.1812   0.0331
 2FB  C28   C  CR16  0   0.050  -6.3110  -1.4580  -0.2923
 2FB  N29   N  N     0  -0.387  -5.1797  -2.1462  -0.3122
 2FB  C30   C  CR16  0  -0.044  -4.0792  -1.4921   0.0286
 2FB  H11C  H  HCH3  0   0.270   5.0817   3.5199   2.2755
 2FB  H12C  H  HCH3  0   0.269   6.0110   2.2090   1.5585
 2FB  H13C  H  HCH3  0   0.271   5.7984   3.7257   0.6721
 2FB  H101  H  HNH2  0   0.405   2.5634   3.3612  -3.1351
 2FB  H102  H  HNH2  0   0.397   1.1357   2.6835  -3.7825
 2FB  H12   H  HCR6  0   0.255   1.1164  -0.9255  -2.5792
 2FB  H16   H  HCR6  0   0.250   0.9318  -1.1279   1.6886
 2FB  H13   H  HCR6  0   0.260   1.5452  -3.3440  -2.6683
 2FB  H15   H  HCR6  0   0.279   1.3612  -3.5102   1.6195
 2FB  H181  H  HCH3  0   0.260   1.9676  -6.7434   0.1390
 2FB  H182  H  HCH3  0   0.228   2.6185  -5.4250   1.1282
 2FB  H183  H  HCH3  0   0.228   0.8640  -5.7021   1.0543
 2FB  H20   H  HCR6  0   0.252   0.3765   2.4477   1.7582
 2FB  H24   H  HCR6  0   0.255  -1.6398  -0.4050  -0.7085
 2FB  H21   H  HCR6  0   0.263  -1.7243   2.9154   2.9303
 2FB  H22   H  HCR6  0   0.259  -3.7898   1.7239   2.3280
 2FB  H26   H  HCR6  0   0.277  -5.4388   1.5164   0.6128
 2FB  H30   H  HCR6  0   0.271  -3.1561  -2.0633   0.0321
 2FB  H28   H  HCR6  0   0.268  -7.2146  -1.9903  -0.5672

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
 2FB  C1   C2    single    1.486  0.020  1.486
 2FB  C2   N3    aromatic  1.294  0.020  1.294
 2FB  C2   S6    aromatic  1.759  0.020  1.759
 2FB  N3   C4    aromatic  1.358  0.020  1.358
 2FB  C4   C5    aromatic  1.349  0.020  1.349
 2FB  C4   C9    single    1.465  0.020  1.465
 2FB  C5   S6    aromatic  1.702  0.020  1.702
 2FB  C5   C7    single    1.505  0.020  1.505
 2FB  C7   N8    single    1.464  0.020  1.464
 2FB  C7   C11   single    1.524  0.020  1.524
 2FB  C7   C19   single    1.523  0.020  1.523
 2FB  N8   C9    double    1.292  0.020  1.292
 2FB  C9   N10   single    1.342  0.020  1.342
 2FB  C11  C12   aromatic  1.390  0.020  1.390
 2FB  C11  C16   aromatic  1.389  0.020  1.389
 2FB  C12  C13   aromatic  1.385  0.020  1.385
 2FB  C13  C14   aromatic  1.394  0.020  1.394
 2FB  C14  C15   aromatic  1.394  0.020  1.394
 2FB  C14  O17   single    1.347  0.020  1.347
 2FB  C15  C16   aromatic  1.387  0.020  1.387
 2FB  O17  C18   single    1.414  0.020  1.414
 2FB  C19  C20   aromatic  1.388  0.020  1.388
 2FB  C19  C24   aromatic  1.392  0.020  1.392
 2FB  C20  C21   aromatic  1.391  0.020  1.391
 2FB  C21  C22   aromatic  1.383  0.020  1.383
 2FB  C22  C23   aromatic  1.397  0.020  1.397
 2FB  C23  C24   aromatic  1.390  0.020  1.390
 2FB  C23  C25   single    1.470  0.020  1.470
 2FB  C25  C26   aromatic  1.392  0.020  1.392
 2FB  C25  C30   aromatic  1.392  0.020  1.392
 2FB  C26  N27   aromatic  1.325  0.020  1.325
 2FB  N27  C28   aromatic  1.324  0.020  1.324
 2FB  C28  N29   aromatic  1.324  0.020  1.324
 2FB  N29  C30   aromatic  1.325  0.020  1.325
 2FB  C1   H11C  single    0.970  0.020  1.090
 2FB  C1   H12C  single    0.970  0.020  1.090
 2FB  C1   H13C  single    0.970  0.020  1.090
 2FB  N10  H101  single    0.890  0.020  1.040
 2FB  N10  H102  single    0.890  0.020  1.040
 2FB  C12  H12   single    0.930  0.020  1.080
 2FB  C16  H16   single    0.930  0.020  1.080
 2FB  C13  H13   single    0.930  0.020  1.080
 2FB  C15  H15   single    0.930  0.020  1.080
 2FB  C18  H181  single    0.970  0.020  1.090
 2FB  C18  H182  single    0.970  0.020  1.090
 2FB  C18  H183  single    0.970  0.020  1.090
 2FB  C20  H20   single    0.930  0.020  1.080
 2FB  C24  H24   single    0.930  0.020  1.080
 2FB  C21  H21   single    0.930  0.020  1.080
 2FB  C22  H22   single    0.930  0.020  1.080
 2FB  C26  H26   single    0.930  0.020  1.080
 2FB  C30  H30   single    0.930  0.020  1.080
 2FB  C28  H28   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
 2FB  H13C  C1   H12C  108.70  3.000
 2FB  H13C  C1   H11C  108.58  3.000
 2FB  H12C  C1   H11C  107.62  3.000
 2FB  H13C  C1   C2    109.43  3.000
 2FB  H12C  C1   C2    111.28  3.000
 2FB  H11C  C1   C2    111.17  3.000
 2FB  S6    C2   N3    114.32  3.000
 2FB  S6    C2   C1    120.33  3.000
 2FB  N3    C2   C1    125.34  3.000
 2FB  C4    N3   C2    109.53  3.000
 2FB  C9    C4   C5    106.32  3.000
 2FB  C9    C4   N3    135.56  3.000
 2FB  C5    C4   N3    118.09  3.000
 2FB  C7    C5   S6    141.79  3.000
 2FB  C7    C5   C4    109.04  3.000
 2FB  S6    C5   C4    109.06  3.000
 2FB  C5    S6   C2     88.99  3.000
 2FB  C19   C7   C11   110.82  3.000
 2FB  C19   C7   N8    107.58  3.000
 2FB  C11   C7   N8    111.73  3.000
 2FB  C19   C7   C5    113.98  3.000
 2FB  C11   C7   C5    109.25  3.000
 2FB  N8    C7   C5    103.28  3.000
 2FB  C9    N8   C7    109.43  3.000
 2FB  N10   C9   N8    125.38  3.000
 2FB  N10   C9   C4    122.66  3.000
 2FB  N8    C9   C4    111.93  3.000
 2FB  H102  N10  H101  116.19  3.000
 2FB  H102  N10  C9    118.88  3.000
 2FB  H101  N10  C9    119.11  3.000
 2FB  C16   C11  C12   118.20  3.000
 2FB  C16   C11  C7    119.74  3.000
 2FB  C12   C11  C7    122.05  3.000
 2FB  H12   C12  C13   119.35  3.000
 2FB  H12   C12  C11   119.69  3.000
 2FB  C13   C12  C11   120.96  3.000
 2FB  H13   C13  C14   119.47  3.000
 2FB  H13   C13  C12   120.09  3.000
 2FB  C14   C13  C12   120.44  3.000
 2FB  O17   C14  C15   124.34  3.000
 2FB  O17   C14  C13   116.54  3.000
 2FB  C15   C14  C13   119.12  3.000
 2FB  H15   C15  C16   118.92  3.000
 2FB  H15   C15  C14   121.43  3.000
 2FB  C16   C15  C14   119.65  3.000
 2FB  H16   C16  C15   118.12  3.000
 2FB  H16   C16  C11   120.25  3.000
 2FB  C15   C16  C11   121.63  3.000
 2FB  C18   O17  C14   118.54  3.000
 2FB  H183  C18  H182  108.79  3.000
 2FB  H183  C18  H181  108.72  3.000
 2FB  H182  C18  H181  108.72  3.000
 2FB  H183  C18  O17   111.98  3.000
 2FB  H182  C18  O17   112.00  3.000
 2FB  H181  C18  O17   106.52  3.000
 2FB  C24   C19  C20   118.91  3.000
 2FB  C24   C19  C7    118.08  3.000
 2FB  C20   C19  C7    122.95  3.000
 2FB  H20   C20  C21   119.00  3.000
 2FB  H20   C20  C19   120.75  3.000
 2FB  C21   C20  C19   120.25  3.000
 2FB  H21   C21  C22   119.83  3.000
 2FB  H21   C21  C20   119.65  3.000
 2FB  C22   C21  C20   120.52  3.000
 2FB  H22   C22  C23   120.24  3.000
 2FB  H22   C22  C21   119.81  3.000
 2FB  C23   C22  C21   119.94  3.000
 2FB  C25   C23  C24   120.36  3.000
 2FB  C25   C23  C22   120.63  3.000
 2FB  C24   C23  C22   119.00  3.000
 2FB  H24   C24  C23   119.66  3.000
 2FB  H24   C24  C19   118.97  3.000
 2FB  C23   C24  C19   121.37  3.000
 2FB  C30   C25  C26   115.04  3.000
 2FB  C30   C25  C23   122.42  3.000
 2FB  C26   C25  C23   122.54  3.000
 2FB  H26   C26  N27   116.65  3.000
 2FB  H26   C26  C25   120.62  3.000
 2FB  N27   C26  C25   122.73  3.000
 2FB  C28   N27  C26   116.71  3.000
 2FB  H28   C28  N29   116.94  3.000
 2FB  H28   C28  N27   116.97  3.000
 2FB  N29   C28  N27   126.09  3.000
 2FB  C30   N29  C28   116.69  3.000
 2FB  H30   C30  N29   116.58  3.000
 2FB  H30   C30  C25   120.67  3.000
 2FB  N29   C30  C25   122.74  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
 2FB  CONST_01  C5    C4   N3   C2     0.00   0.0  0
 2FB  CONST_02  C4    C5   S6   C2     0.00   0.0  0
 2FB  CONST_03  C5    S6   C2   N3     0.00   0.0  0
 2FB  CONST_04  S6    C5   C4   N3     0.00   0.0  0
 2FB  CONST_05  S6    C2   N3   C4     0.00   0.0  0
 2FB  CONST_06  C14   C13  C12  C11    0.00   0.0  0
 2FB  CONST_07  C14   C15  C16  C11    0.00   0.0  0
 2FB  CONST_08  C15   C16  C11  C12    0.00   0.0  0
 2FB  CONST_09  C15   C14  C13  C12    0.00   0.0  0
 2FB  CONST_10  C16   C11  C12  C13    0.00   0.0  0
 2FB  CONST_11  C16   C15  C14  C13    0.00   0.0  0
 2FB  CONST_12  C22   C21  C20  C19    0.00   0.0  0
 2FB  CONST_13  C22   C23  C24  C19    0.00   0.0  0
 2FB  CONST_14  C25   C23  C24  C19  180.00   0.0  0
 2FB  CONST_15  C23   C24  C19  C20    0.00   0.0  0
 2FB  CONST_16  C23   C22  C21  C20    0.00   0.0  0
 2FB  CONST_17  C24   C19  C20  C21    0.00   0.0  0
 2FB  CONST_18  C24   C23  C22  C21    0.00   0.0  0
 2FB  CONST_19  C25   C23  C22  C21  180.00   0.0  0
 2FB  CONST_22  N27   C26  C25  C23  180.00   0.0  0
 2FB  CONST_23  N29   C30  C25  C23  180.00   0.0  0
 2FB  CONST_26  C28   N27  C26  C25    0.00   0.0  0
 2FB  CONST_27  C28   N29  C30  C25    0.00   0.0  0
 2FB  CONST_28  N29   C30  C25  C26    0.00   0.0  0
 2FB  CONST_29  N29   C28  N27  C26    0.00   0.0  0
 2FB  CONST_30  C30   C25  C26  N27    0.00   0.0  0
 2FB  CONST_31  C30   N29  C28  N27    0.00   0.0  0
 2FB  CONST_32  C13   C12  C11  C7   180.00   0.0  0
 2FB  CONST_33  C15   C16  C11  C7   180.00   0.0  0
 2FB  CONST_34  C21   C20  C19  C7   180.00   0.0  0
 2FB  CONST_35  C23   C24  C19  C7   180.00   0.0  0
 2FB  CONST_36  C7    N8   C9   C4     0.00   0.0  0
 2FB  CONST_37  C4    N3   C2   C1   180.00   0.0  0
 2FB  CONST_38  C5    S6   C2   C1   180.00   0.0  0
 2FB  CONST_39  O17   C14  C13  C12  180.00   0.0  0
 2FB  CONST_40  O17   C14  C15  C16  180.00   0.0  0
 2FB  CONST_41  N10   C9   N8   C7   180.00   0.0  0
 2FB  CONST_42  H12   C12  C11  C7     0.00   0.0  0
 2FB  CONST_43  H16   C16  C11  C7     0.00   0.0  0
 2FB  CONST_44  H20   C20  C19  C7     0.00   0.0  0
 2FB  CONST_45  H24   C24  C19  C7     0.00   0.0  0
 2FB  CONST_46  H13   C13  C12  C11  180.00   0.0  0
 2FB  CONST_47  H15   C15  C16  C11  180.00   0.0  0
 2FB  CONST_48  H21   C21  C20  C19  180.00   0.0  0
 2FB  CONST_49  H22   C22  C21  C20  180.00   0.0  0
 2FB  CONST_50  H26   C26  C25  C23    0.00   0.0  0
 2FB  CONST_51  H30   C30  C25  C23    0.00   0.0  0
 2FB  CONST_52  H28   C28  N27  C26  180.00   0.0  0
 2FB  CONST_54  H102  N10  C9   C4   180.00   0.0  0
 2FB  Var_01    H11C  C1   C2   N3   118.84  30.0  2
 2FB  Var_02    H181  C18  O17  C14  179.28  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2FB  chir_01  C7  N8  C11  C19  positiv

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
 2FB  plan-1  C7    0.020
 2FB  plan-1  C11   0.020
 2FB  plan-1  C12   0.020
 2FB  plan-1  C13   0.020
 2FB  plan-1  C14   0.020
 2FB  plan-1  C15   0.020
 2FB  plan-1  C16   0.020
 2FB  plan-1  O17   0.020
 2FB  plan-1  H12   0.020
 2FB  plan-1  H16   0.020
 2FB  plan-1  H13   0.020
 2FB  plan-1  H15   0.020
 2FB  plan-2  C7    0.020
 2FB  plan-2  C19   0.020
 2FB  plan-2  C20   0.020
 2FB  plan-2  C21   0.020
 2FB  plan-2  C22   0.020
 2FB  plan-2  C23   0.020
 2FB  plan-2  C24   0.020
 2FB  plan-2  C25   0.020
 2FB  plan-2  H20   0.020
 2FB  plan-2  H24   0.020
 2FB  plan-2  H21   0.020
 2FB  plan-2  H22   0.020
 2FB  plan-3  C23   0.020
 2FB  plan-3  C25   0.020
 2FB  plan-3  C26   0.020
 2FB  plan-3  N27   0.020
 2FB  plan-3  C28   0.020
 2FB  plan-3  N29   0.020
 2FB  plan-3  C30   0.020
 2FB  plan-3  H26   0.020
 2FB  plan-3  H30   0.020
 2FB  plan-3  H28   0.020
 2FB  plan-4  C1    0.020
 2FB  plan-4  C2    0.020
 2FB  plan-4  N3    0.020
 2FB  plan-4  C4    0.020
 2FB  plan-4  C5    0.020
 2FB  plan-4  S6    0.020
 2FB  plan-4  C7    0.020
 2FB  plan-4  N8    0.020
 2FB  plan-4  C9    0.020
 2FB  plan-4  N10   0.020
 2FB  plan-4  C11   0.020
 2FB  plan-4  C19   0.020
 2FB  plan-4  H101  0.020
 2FB  plan-4  H102  0.020

