# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:25:09 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: tert-butyl 3-[(4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2
#
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
 TB7  TB7  'tert-butyl 3-[(4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate'  ligand  42  23  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TB7
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
 TB7  C1    C  CH3   0  -0.672   6.2954  -1.1015   0.6450
 TB7  C2    C  CT    0   0.191   5.4864  -0.5815  -0.5376
 TB7  C3    C  CH3   0  -0.670   6.0911   0.6850  -1.1315
 TB7  C4    C  CH3   0  -0.658   5.3922  -1.6576  -1.6118
 TB7  O5    O  O2    0  -0.495   4.0997  -0.3709  -0.1581
 TB7  C6    C  C     0   0.746   3.7369   0.5080   0.7724
 TB7  O7    O  O     0  -0.525   4.4677   1.2695   1.3773
 TB7  N8    N  N     0  -0.487   2.4147   0.4448   0.9849
 TB7  C9    C  C     0  -0.255   1.5804   1.3362   1.7638
 TB7  C10   C  C     0  -0.154   0.3590   0.5528   1.2420
 TB7  C11   C  C     0  -0.236   1.3187  -0.2246   0.3055
 TB7  N12   N  NH1   0  -0.677  -0.6620   1.3618   0.6474
 TB7  C13   C  CR6   0   0.763  -1.8383   0.8425   0.2659
 TB7  N14   N  NR16  0  -0.737  -2.7122   1.7046  -0.3385
 TB7  C15   C  CR6   0   0.549  -3.9692   1.3450  -0.7707
 TB7  O16   O  O     0  -0.450  -4.7072   2.1519  -1.3038
 TB7  C17   C  CR66  0  -0.238  -4.2867  -0.0520  -0.5153
 TB7  C18   C  CR16  0  -0.152  -5.5155  -0.5950  -0.8792
 TB7  C19   C  CR16  0  -0.341  -5.7576  -1.9243  -0.6115
 TB7  C20   C  CR16  0  -0.054  -4.7476  -2.6553   0.0157
 TB7  N21   N  N     0  -0.427  -3.5770  -2.1613   0.3691
 TB7  C22   C  CR66  0   0.382  -3.3285  -0.8702   0.1134
 TB7  N23   N  N     0  -0.505  -2.1070  -0.4093   0.4883
 TB7  H11C  H  HCH3  0   0.246   6.4050  -0.3599   1.4332
 TB7  H12C  H  HCH3  0   0.235   5.8349  -1.9961   1.0679
 TB7  H13C  H  HCH3  0   0.235   7.2944  -1.3753   0.3042
 TB7  H31C  H  HCH3  0   0.234   7.0746   0.4532  -1.5423
 TB7  H32C  H  HCH3  0   0.234   5.4755   1.0624  -1.9498
 TB7  H33C  H  HCH3  0   0.246   6.2142   1.4741  -0.3938
 TB7  H41C  H  HCH3  0   0.237   4.9288  -2.5670  -1.2264
 TB7  H42C  H  HCH3  0   0.237   4.8132  -1.3130  -2.4703
 TB7  H43C  H  HCH3  0   0.230   6.3906  -1.9147  -1.9644
 TB7  H91C  H  H     0   0.261   1.7406   1.2999   2.8415
 TB7  H92C  H  H     0   0.249   1.6234   2.3787   1.4335
 TB7  H111  H  H     0   0.247   1.2206   0.0419  -0.7498
 TB7  H112  H  H     0   0.253   1.3073  -1.3096   0.4100
 TB7  H10   H  H     0   0.293  -0.0848  -0.0906   1.9984
 TB7  H12   H  HNH1  0   0.414  -0.4058   2.2789   0.3154
 TB7  H14   H  HNR6  0   0.429  -2.4457   2.6726  -0.4692
 TB7  H18   H  HCR6  0   0.280  -6.2611   0.0222  -1.3634
 TB7  H19   H  HCR6  0   0.274  -6.6932  -2.3965  -0.8742
 TB7  H20   H  HCR6  0   0.272  -4.9098  -3.7042   0.2407

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
 TB7  C1   C2    single    1.524  0.020  1.524
 TB7  C2   C3    single    1.524  0.020  1.524
 TB7  C2   C4    single    1.523  0.020  1.523
 TB7  C2   O5    single    1.453  0.020  1.453
 TB7  O5   C6    single    1.330  0.020  1.330
 TB7  C6   O7    double    1.216  0.020  1.216
 TB7  C6   N8    single    1.341  0.020  1.341
 TB7  N8   C9    single    1.448  0.020  1.448
 TB7  N8   C11   single    1.453  0.020  1.453
 TB7  C9   C10   single    1.542  0.020  1.542
 TB7  C10  C11   single    1.550  0.020  1.550
 TB7  C10  N12   single    1.432  0.020  1.432
 TB7  N12  C13   single    1.341  0.020  1.341
 TB7  C13  N14   single    1.368  0.020  1.368
 TB7  C13  N23   double    1.299  0.020  1.299
 TB7  N14  C15   single    1.377  0.020  1.377
 TB7  C15  O16   double    1.217  0.020  1.217
 TB7  C15  C17   single    1.455  0.020  1.455
 TB7  C17  C18   aromatic  1.392  0.020  1.392
 TB7  C17  C22   aromatic  1.408  0.020  1.408
 TB7  C18  C19   aromatic  1.377  0.020  1.377
 TB7  C19  C20   aromatic  1.396  0.020  1.396
 TB7  C20  N21   aromatic  1.319  0.020  1.319
 TB7  N21  C22   aromatic  1.339  0.020  1.339
 TB7  C22  N23   single    1.358  0.020  1.358
 TB7  C1   H11C  single    0.970  0.020  1.090
 TB7  C1   H12C  single    0.970  0.020  1.090
 TB7  C1   H13C  single    0.970  0.020  1.090
 TB7  C3   H31C  single    0.970  0.020  1.090
 TB7  C3   H32C  single    0.970  0.020  1.090
 TB7  C3   H33C  single    0.970  0.020  1.090
 TB7  C4   H41C  single    0.970  0.020  1.090
 TB7  C4   H42C  single    0.970  0.020  1.090
 TB7  C4   H43C  single    0.970  0.020  1.090
 TB7  C9   H91C  single    0.970  0.020  1.090
 TB7  C9   H92C  single    0.970  0.020  1.090
 TB7  C11  H111  single    0.970  0.020  1.090
 TB7  C11  H112  single    0.970  0.020  1.090
 TB7  C10  H10   single    0.970  0.020  1.090
 TB7  N12  H12   single    0.860  0.020  1.020
 TB7  N14  H14   single    0.860  0.020  1.020
 TB7  C18  H18   single    0.930  0.020  1.080
 TB7  C19  H19   single    0.930  0.020  1.080
 TB7  C20  H20   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
 TB7  H13C  C1   H12C  107.56  3.000
 TB7  H13C  C1   H11C  107.78  3.000
 TB7  H12C  C1   H11C  108.70  3.000
 TB7  H13C  C1   C2    109.24  3.000
 TB7  H12C  C1   C2    110.88  3.000
 TB7  H11C  C1   C2    112.52  3.000
 TB7  O5    C2   C4    103.15  3.000
 TB7  O5    C2   C3    111.10  3.000
 TB7  C4    C2   C3    109.68  3.000
 TB7  O5    C2   C1    110.69  3.000
 TB7  C4    C2   C1    109.81  3.000
 TB7  C3    C2   C1    112.04  3.000
 TB7  H33C  C3   H32C  108.76  3.000
 TB7  H33C  C3   H31C  107.92  3.000
 TB7  H32C  C3   H31C  107.44  3.000
 TB7  H33C  C3   C2    112.56  3.000
 TB7  H32C  C3   C2    110.84  3.000
 TB7  H31C  C3   C2    109.14  3.000
 TB7  H43C  C4   H42C  107.82  3.000
 TB7  H43C  C4   H41C  107.87  3.000
 TB7  H42C  C4   H41C  108.40  3.000
 TB7  H43C  C4   C2    109.77  3.000
 TB7  H42C  C4   C2    111.38  3.000
 TB7  H41C  C4   C2    111.47  3.000
 TB7  C6    O5   C2    122.59  3.000
 TB7  N8    C6   O7    122.90  3.000
 TB7  N8    C6   O5    110.41  3.000
 TB7  O7    C6   O5    126.69  3.000
 TB7  C11   N8   C9     95.77  3.000
 TB7  C11   N8   C6    133.75  3.000
 TB7  C9    N8   C6    128.64  3.000
 TB7  H92C  C9   H91C  108.92  3.000
 TB7  H92C  C9   C10   114.39  3.000
 TB7  H91C  C9   C10   115.72  3.000
 TB7  H92C  C9   N8    113.67  3.000
 TB7  H91C  C9   N8    115.25  3.000
 TB7  C10   C9   N8     87.80  3.000
 TB7  H10   C10  N12   109.39  3.000
 TB7  H10   C10  C11   112.10  3.000
 TB7  N12   C10  C11   118.29  3.000
 TB7  H10   C10  C9    112.86  3.000
 TB7  N12   C10  C9    114.72  3.000
 TB7  C11   C10  C9     88.21  3.000
 TB7  H112  C11  H111  109.53  3.000
 TB7  H112  C11  C10   115.77  3.000
 TB7  H111  C11  C10   113.93  3.000
 TB7  H112  C11  N8    114.94  3.000
 TB7  H111  C11  N8    114.02  3.000
 TB7  C10   C11  N8     87.33  3.000
 TB7  H12   N12  C13   118.77  3.000
 TB7  H12   N12  C10   117.99  3.000
 TB7  C13   N12  C10   121.64  3.000
 TB7  N23   C13  N14   123.39  3.000
 TB7  N23   C13  N12   120.38  3.000
 TB7  N14   C13  N12   116.22  3.000
 TB7  H14   N14  C15   116.71  3.000
 TB7  H14   N14  C13   119.42  3.000
 TB7  C15   N14  C13   123.86  3.000
 TB7  C17   C15  O16   125.54  3.000
 TB7  C17   C15  N14   113.25  3.000
 TB7  O16   C15  N14   121.21  3.000
 TB7  C22   C17  C18   119.39  3.000
 TB7  C22   C17  C15   119.19  3.000
 TB7  C18   C17  C15   121.41  3.000
 TB7  H18   C18  C19   121.07  3.000
 TB7  H18   C18  C17   120.19  3.000
 TB7  C19   C18  C17   118.74  3.000
 TB7  H19   C19  C20   120.47  3.000
 TB7  H19   C19  C18   121.79  3.000
 TB7  C20   C19  C18   117.75  3.000
 TB7  H20   C20  N21   116.06  3.000
 TB7  H20   C20  C19   119.43  3.000
 TB7  N21   C20  C19   124.51  3.000
 TB7  C22   N21  C20   118.33  3.000
 TB7  N23   C22  N21   116.18  3.000
 TB7  N23   C22  C17   122.55  3.000
 TB7  N21   C22  C17   121.27  3.000
 TB7  C22   N23  C13   117.75  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
 TB7  CONST_01  C20   C19  C18  C17     0.00   0.0  0
 TB7  CONST_02  C20   N21  C22  C17     0.00   0.0  0
 TB7  CONST_03  N21   C22  C17  C18     0.00   0.0  0
 TB7  CONST_04  N21   C20  C19  C18     0.00   0.0  0
 TB7  CONST_05  C22   C17  C18  C19     0.00   0.0  0
 TB7  CONST_06  C22   N21  C20  C19     0.00   0.0  0
 TB7  CONST_07  C17   C15  N14  C13     0.00   0.0  0
 TB7  CONST_08  C22   N23  C13  N14     0.00   0.0  0
 TB7  CONST_09  N23   C13  N14  C15     0.00   0.0  0
 TB7  CONST_10  N14   C13  N12  C10   180.00   0.0  0
 TB7  CONST_11  N23   C13  N12  C10     0.00   0.0  0
 TB7  CONST_12  C15   N14  C13  N12   180.00   0.0  0
 TB7  CONST_13  C22   N23  C13  N12   180.00   0.0  0
 TB7  CONST_14  O16   C15  N14  C13   180.00   0.0  0
 TB7  CONST_15  H18   C18  C17  C15     0.00   0.0  0
 TB7  CONST_16  H19   C19  C18  C17   180.00   0.0  0
 TB7  CONST_17  H20   C20  C19  C18   180.00   0.0  0
 TB7  CONST_18  H14   N14  C15  C17   180.00   0.0  0
 TB7  CONST_19  H12   N12  C13  N14     0.00   0.0  0
 TB7  Var_01    C10   C11  N8   C9     -7.35  30.0  1
 TB7  Var_02    C9    N8   C6   O5   -170.57  30.0  2
 TB7  Var_03    N8    C6   O5   C2   -176.26  30.0  3
 TB7  Var_04    H31C  C3   C2   C1     64.14  30.0  3
 TB7  Var_05    H41C  C4   C2   C1     58.53  30.0  3
 TB7  Var_06    H11C  C1   C2   C3     56.87  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
 TB7  chir_01  C10  C9  C11  N12  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
 TB7  plan-1  C10  0.020
 TB7  plan-1  N12  0.020
 TB7  plan-1  C13  0.020
 TB7  plan-1  N14  0.020
 TB7  plan-1  C15  0.020
 TB7  plan-1  O16  0.020
 TB7  plan-1  C17  0.020
 TB7  plan-1  C18  0.020
 TB7  plan-1  C19  0.020
 TB7  plan-1  C20  0.020
 TB7  plan-1  N21  0.020
 TB7  plan-1  C22  0.020
 TB7  plan-1  N23  0.020
 TB7  plan-1  H12  0.020
 TB7  plan-1  H14  0.020
 TB7  plan-1  H18  0.020
 TB7  plan-1  H19  0.020
 TB7  plan-1  H20  0.020
 TB7  plan-2  O5   0.020
 TB7  plan-2  C6   0.020
 TB7  plan-2  O7   0.020
 TB7  plan-2  N8   0.020

