# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:34:43 2020
#   Inital geometry file: a 84 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O
#
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
 7MB  7MB  'None                     '  ligand  33  20  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7MB
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
 7MB  O1   O   O     0  -0.473  -1.1460   4.1315   0.1276
 7MB  C1   C   CR5   0   0.669   3.3687  -1.0086  -0.8943
 7MB  C2   C   CR15  0  -0.113   2.3429   1.0519  -0.5271
 7MB  C3   C   CR5   0   0.414   2.2710   0.2094   0.7844
 7MB  C4   C   CH2   0  -0.481   0.7778   0.0621   1.1054
 7MB  C5   C   CH1   0  -0.114   0.1090   0.2388  -0.2564
 7MB  C6   C   CH1   0  -0.073   0.8948   1.3712  -0.9152
 7MB  C7   C   C     0   0.503  -0.7882   2.9838  -0.0955
 7MB  C8   C   CR5   0   0.201  -1.7270   1.8651  -0.0722
 7MB  C9   C   CR15  0  -0.340  -3.0943   1.8534   0.0819
 7MB  C10  C   CR15  0  -0.334  -3.5063   0.5082   0.0692
 7MB  C11  C   CR5   0   0.156  -2.3664  -0.2481  -0.0886
 7MB  N    N   NR5   0  -0.513   2.8545  -1.0454   0.3675
 7MB  C    C   CH3   0  -0.532   3.0832  -2.1281   1.2861
 7MB  N1   N   NR15  0  -0.668   2.9761   0.1663  -1.4633
 7MB  N2   N   NH1   0  -0.660   0.4989   2.6434  -0.3450
 7MB  N3   N   NR5   0  -0.506  -1.2932   0.5706  -0.1881
 7MB  BR   BR  BR    0   0.014  -2.2138  -2.0948  -0.1597
 7MB  H1   H   HCR5  0   0.301   2.9269   1.9637  -0.3796
 7MB  H3   H   HCH2  0   0.280   0.5308  -0.8923   1.5714
 7MB  H4   H   HCH2  0   0.272   0.4576   0.8560   1.7832
 7MB  H5   H   HCH1  0   0.306   0.2267  -0.6573  -0.8677
 7MB  H6   H   HCH1  0   0.298   0.7709   1.3725  -2.0025
 7MB  H7   H   HCR5  0   0.268  -3.7277   2.7197   0.1848
 7MB  H8   H   HCR5  0   0.277  -4.5108   0.1279   0.1582
 7MB  H9   H   HCH3  0   0.241   2.1473  -2.4834   1.7193
 7MB  H10  H   HCH3  0   0.263   3.5398  -2.9571   0.7525
 7MB  H11  H   HCH3  0   0.241   3.7521  -1.8375   2.0980
 7MB  H12  H   HNR5  0   0.404   3.4580   0.5200  -2.2734
 7MB  H13  H   HNH1  0   0.405   1.1450   3.4130  -0.4558
 7MB  O    O   O     0  -0.515   4.0274  -1.8811  -1.4334
 7MB  O2   O   OH1   0  -0.654   3.0057   0.8253   1.7945
 7MB  H2   H   HOH1  0   0.462   2.7148   0.5035   2.6550

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
 7MB  BR   C11  single    1.854  0.020  1.854
 7MB  C10  C11  aromatic  1.377  0.020  1.377
 7MB  C10  C9   aromatic  1.407  0.020  1.407
 7MB  C11  N3   aromatic  1.353  0.020  1.353
 7MB  C9   C8   aromatic  1.376  0.020  1.376
 7MB  N3   C8   aromatic  1.370  0.020  1.370
 7MB  N3   C5   single    1.443  0.020  1.443
 7MB  C8   C7   single    1.461  0.020  1.461
 7MB  C5   C4   single    1.527  0.020  1.527
 7MB  C5   C6   single    1.528  0.020  1.528
 7MB  C4   C3   single    1.534  0.020  1.534
 7MB  C    N    single    1.438  0.020  1.438
 7MB  C7   O1   double    1.223  0.020  1.223
 7MB  C7   N2   single    1.355  0.020  1.355
 7MB  C6   N2   single    1.449  0.020  1.449
 7MB  C6   C2   single    1.533  0.020  1.533
 7MB  N    C3   single    1.445  0.020  1.445
 7MB  N    C1   single    1.363  0.020  1.363
 7MB  C3   O2   single    1.393  0.020  1.393
 7MB  C3   C2   single    1.560  0.020  1.560
 7MB  C1   O    double    1.219  0.020  1.219
 7MB  C1   N1   single    1.363  0.020  1.363
 7MB  C2   N1   single    1.436  0.020  1.436
 7MB  C2   H1   single    0.970  0.020  1.090
 7MB  O2   H2   single    0.850  0.020  0.980
 7MB  C4   H3   single    0.970  0.020  1.090
 7MB  C4   H4   single    0.970  0.020  1.090
 7MB  C5   H5   single    0.970  0.020  1.090
 7MB  C6   H6   single    0.970  0.020  1.090
 7MB  C9   H7   single    0.930  0.020  1.080
 7MB  C10  H8   single    0.930  0.020  1.080
 7MB  C    H9   single    0.970  0.020  1.090
 7MB  C    H10  single    0.970  0.020  1.090
 7MB  C    H11  single    0.970  0.020  1.090
 7MB  N1   H12  single    0.890  0.020  1.040
 7MB  N2   H13  single    0.890  0.020  1.040

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
 7MB  N1   C1   O    126.01  3.000
 7MB  N1   C1   N    107.52  3.000
 7MB  O    C1   N    126.44  3.000
 7MB  H1   C2   N1   111.53  3.000
 7MB  H1   C2   C6   111.42  3.000
 7MB  N1   C2   C6   112.33  3.000
 7MB  H1   C2   C3   111.21  3.000
 7MB  N1   C2   C3   103.61  3.000
 7MB  C6   C2   C3   106.36  3.000
 7MB  N    C3   C4   111.71  3.000
 7MB  N    C3   O2   112.34  3.000
 7MB  C4   C3   O2   113.84  3.000
 7MB  O2   C3   C2   110.27  3.000
 7MB  N    C3   C2   101.98  3.000
 7MB  C4   C3   C2   105.81  3.000
 7MB  H4   C4   H3   107.74  3.000
 7MB  H4   C4   C5   109.93  3.000
 7MB  H3   C4   C5   112.52  3.000
 7MB  H4   C4   C3   110.21  3.000
 7MB  H3   C4   C3   113.20  3.000
 7MB  C5   C4   C3   103.21  3.000
 7MB  H5   C5   N3   108.67  3.000
 7MB  H5   C5   C6   108.16  3.000
 7MB  N3   C5   C6   110.48  3.000
 7MB  H5   C5   C4   110.93  3.000
 7MB  C6   C5   C4   104.19  3.000
 7MB  N3   C5   C4   114.21  3.000
 7MB  H6   C6   N2   111.04  3.000
 7MB  H6   C6   C5   111.79  3.000
 7MB  N2   C6   C5   109.91  3.000
 7MB  H6   C6   C2   111.02  3.000
 7MB  N2   C6   C2   109.95  3.000
 7MB  C5   C6   C2   102.84  3.000
 7MB  N2   C7   C8   114.91  3.000
 7MB  N2   C7   O1   123.20  3.000
 7MB  C8   C7   O1   121.86  3.000
 7MB  N3   C8   C9   108.43  3.000
 7MB  N3   C8   C7   121.25  3.000
 7MB  C9   C8   C7   130.31  3.000
 7MB  H7   C9   C10  126.66  3.000
 7MB  H7   C9   C8   126.00  3.000
 7MB  C10  C9   C8   107.34  3.000
 7MB  H8   C10  C11  125.96  3.000
 7MB  H8   C10  C9   127.56  3.000
 7MB  C11  C10  C9   106.48  3.000
 7MB  BR   C11  N3   122.30  3.000
 7MB  N3   C11  C10  109.42  3.000
 7MB  BR   C11  C10  128.28  3.000
 7MB  C    N    C3   122.24  3.000
 7MB  C3   N    C1   113.33  3.000
 7MB  C    N    C1   123.48  3.000
 7MB  H11  C    H10  108.12  3.000
 7MB  H11  C    H9   108.49  3.000
 7MB  H10  C    H9   107.89  3.000
 7MB  H11  C    N    111.85  3.000
 7MB  H10  C    N    109.12  3.000
 7MB  H9   C    N    111.25  3.000
 7MB  H12  N1   C2   121.27  3.000
 7MB  H12  N1   C1   120.05  3.000
 7MB  C2   N1   C1   112.73  3.000
 7MB  H13  N2   C7   115.86  3.000
 7MB  H13  N2   C6   116.78  3.000
 7MB  C7   N2   C6   123.55  3.000
 7MB  C11  N3   C8   108.31  3.000
 7MB  C8   N3   C5   121.94  3.000
 7MB  C11  N3   C5   129.43  3.000
 7MB  H2   O2   C3   109.92  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
 7MB  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 7MB  CONST_02  C10  C11  N3   C8      0.00   0.0  0
 7MB  CONST_03  N3   C11  C10  C9      0.00   0.0  0
 7MB  CONST_04  C11  N3   C8   C9      0.00   0.0  0
 7MB  CONST_05  N3   C8   C9   C10     0.00   0.0  0
 7MB  CONST_06  N    C1   N1   C2      0.00   0.0  0
 7MB  CONST_07  N1   C1   N    C3      0.00   0.0  0
 7MB  CONST_09  BR   C11  N3   C5      0.00   0.0  0
 7MB  CONST_10  BR   C11  N3   C8    180.00   0.0  0
 7MB  CONST_11  BR   C11  C10  C9    180.00   0.0  0
 7MB  CONST_13  O    C1   N1   C2    180.00   0.0  0
 7MB  CONST_14  O    C1   N    C3    180.00   0.0  0
 7MB  CONST_15  N1   C1   N    C     180.00   0.0  0
 7MB  CONST_16  H7   C9   C8   C7      0.00   0.0  0
 7MB  CONST_17  H8   C10  C9   C8    180.00   0.0  0
 7MB  CONST_18  H13  N2   C7   C8    180.00   0.0  0
 7MB  CONST_20  O    C1   N    C       0.00   0.0  0
 7MB  Var_01    N2   C7   C8   C9   -176.38  30.0  1
 7MB  Var_02    H9   C    N    C1   -130.05  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
 7MB  chir_01  C2  C6  C3  N1  negativ
 7MB  chir_02  C3  N   C4  C2  positiv
 7MB  chir_03  C5  N3  C6  C4  negativ
 7MB  chir_04  C6  N2  C2  C5  negativ

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
 7MB  plan-1  C1   0.020
 7MB  plan-1  C2   0.020
 7MB  plan-1  C3   0.020
 7MB  plan-1  N    0.020
 7MB  plan-1  C    0.020
 7MB  plan-1  N1   0.020
 7MB  plan-1  H12  0.020
 7MB  plan-1  O    0.020
 7MB  plan-2  C5   0.020
 7MB  plan-2  C7   0.020
 7MB  plan-2  C8   0.020
 7MB  plan-2  C9   0.020
 7MB  plan-2  C10  0.020
 7MB  plan-2  C11  0.020
 7MB  plan-2  N3   0.020
 7MB  plan-2  BR   0.020
 7MB  plan-2  H7   0.020
 7MB  plan-2  H8   0.020
 7MB  plan-3  O1   0.020
 7MB  plan-3  C6   0.020
 7MB  plan-3  C7   0.020
 7MB  plan-3  C8   0.020
 7MB  plan-3  N2   0.020
 7MB  plan-3  H13  0.020

