# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:54:36 2020
#   Inital geometry file: a 132 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncc(C)c5
#
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
 B7T  B7T  'None                     '  ligand  55  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B7T
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
 B7T  C1   C  CR16  0  -0.313   2.1082   2.0558   0.3012
 B7T  C2   C  CR16  0  -0.328   0.8164   2.3542   0.7174
 B7T  C3   C  CR16  0  -0.408   1.5038  -0.2531  -0.0300
 B7T  C7   C  CR6   0   0.079   2.4677   0.7591  -0.0767
 B7T  C8   C  CR6   0   0.006   3.8416   0.4642  -0.5227
 B7T  C9   C  CR56  0   0.124  -0.1287   1.3425   0.7581
 B7T  C10  C  CR56  0   0.161   0.2231   0.0520   0.3857
 B7T  C11  C  CR6   0   0.022   6.2336   0.7509  -0.3687
 B7T  C12  C  CR5   0   0.654  -1.2610  -3.0305   0.3141
 B7T  C13  C  CH2   0  -0.496  -1.5787   1.3907   1.1435
 B7T  C14  C  CH2   0  -0.463  -4.6131   0.5496   0.9592
 B7T  C15  C  CH2   0  -0.478  -3.6558   1.3267  -1.2090
 B7T  C16  C  CH2   0  -0.455  -3.4300  -0.3957   1.1489
 B7T  C19  C  CH1   0   0.102  -4.8992   0.7819  -0.5146
 B7T  C20  C  C     0  -0.007  -0.9457  -0.8787   0.5722
 B7T  C21  C  CR5   0  -0.105  -2.1547   0.1189   0.4818
 B7T  C22  C  CH3   0  -0.724   7.4501   1.3387   0.2785
 B7T  N25  N  N     0  -0.472  -1.0187  -1.9779  -0.3666
 B7T  N26  N  NH2   0  -0.845  -1.5513  -4.2546  -0.1667
 B7T  O28  O  O2    0  -0.499  -6.0119   1.6463  -0.6104
 B7T  C4   C  CR16  0  -0.235   4.9524   1.0495   0.0782
 B7T  C5   C  CR16  0  -0.113   4.0842  -0.4179  -1.5764
 B7T  C6   C  CR16  0  -0.110   6.3385  -0.1443  -1.4289
 B7T  C17  C  CH2   0  -0.401  -2.4670   0.3917  -0.9996
 B7T  C18  C  CH2   0  -0.178  -0.8123  -1.6093   1.9347
 B7T  C23  C  CH3   0  -0.405  -6.5834   1.7211  -1.8915
 B7T  N24  N  N     0  -0.394   5.2960  -0.7154  -2.0191
 B7T  O27  O  O     0  -0.477  -1.2919  -2.9259   1.6549
 B7T  H1   H  HCR6  0   0.252   2.8405   2.8517   0.2437
 B7T  H2   H  HCR6  0   0.248   0.5561   3.3703   0.9878
 B7T  H3   H  HCR6  0   0.244   1.7624  -1.2704  -0.3008
 B7T  H4   H  HCH2  0   0.255  -1.6881   1.3467   2.2337
 B7T  H5   H  HCH2  0   0.257  -2.0689   2.3112   0.8239
 B7T  H7   H  HCH2  0   0.225  -4.4053   1.5096   1.4446
 B7T  H8   H  HCH2  0   0.240  -3.8265   1.4336  -2.2833
 B7T  H9   H  HCH2  0   0.218  -3.4450   2.3319  -0.8288
 B7T  H10  H  HCH2  0   0.235  -3.2788  -0.5482   2.2196
 B7T  H11  H  HCH2  0   0.229  -3.6853  -1.3726   0.7225
 B7T  H12  H  HCH1  0   0.185  -5.1499  -0.1899  -0.9742
 B7T  H13  H  HCH3  0   0.254   7.6985   0.8060   1.1983
 B7T  H14  H  HCH3  0   0.248   8.3180   1.2807  -0.3771
 B7T  H15  H  HCH3  0   0.249   7.2949   2.3844   0.5423
 B7T  H16  H  HNH2  0   0.400  -1.3917  -4.3956  -1.1502
 B7T  H17  H  HNH2  0   0.401  -1.3512  -5.0531   0.4135
 B7T  H18  H  HCR6  0   0.260   4.8221   1.7327   0.9102
 B7T  H19  H  HCR6  0   0.257   3.2529  -0.8852  -2.0949
 B7T  H20  H  HCR6  0   0.255   7.3177  -0.4053  -1.8190
 B7T  H21  H  HCH2  0   0.231  -2.6872  -0.5627  -1.4840
 B7T  H22  H  HCH2  0   0.234  -1.5890   0.7959  -1.5104
 B7T  H23  H  HCH2  0   0.253   0.2332  -1.6759   2.2479
 B7T  H24  H  HCH2  0   0.251  -1.3883  -1.1822   2.7533
 B7T  H25  H  HCH3  0   0.205  -5.9401   2.2252  -2.6205
 B7T  H26  H  HCH3  0   0.200  -6.8290   0.7289  -2.2900
 B7T  H27  H  HCH3  0   0.232  -7.5080   2.2925  -1.8093
 B7T  H6   H  HCH2  0   0.238  -5.4967   0.1319   1.4483

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
 B7T  O28  C23  single    1.405  0.020  1.405
 B7T  O28  C19  single    1.412  0.020  1.412
 B7T  C14  C16  single    1.526  0.020  1.526
 B7T  C14  C19  single    1.519  0.020  1.519
 B7T  C16  C21  single    1.528  0.020  1.528
 B7T  C19  C15  single    1.525  0.020  1.525
 B7T  C13  C21  single    1.545  0.020  1.545
 B7T  C13  C9   single    1.501  0.020  1.501
 B7T  C15  C17  single    1.527  0.020  1.527
 B7T  C21  C17  single    1.538  0.020  1.538
 B7T  C21  C20  single    1.570  0.020  1.570
 B7T  C9   C2   aromatic  1.385  0.020  1.385
 B7T  C9   C10  aromatic  1.388  0.020  1.388
 B7T  C18  C20  single    1.552  0.020  1.552
 B7T  C18  O27  single    1.429  0.020  1.429
 B7T  C2   C1   aromatic  1.390  0.020  1.390
 B7T  C20  C10  single    1.506  0.020  1.506
 B7T  C20  N25  single    1.447  0.020  1.447
 B7T  C10  C3   aromatic  1.381  0.020  1.381
 B7T  O27  C12  single    1.345  0.020  1.345
 B7T  C1   C7   aromatic  1.398  0.020  1.398
 B7T  N25  C12  double    1.277  0.020  1.277
 B7T  C12  N26  single    1.347  0.020  1.347
 B7T  C3   C7   aromatic  1.398  0.020  1.398
 B7T  C7   C8   single    1.474  0.020  1.474
 B7T  C5   C8   aromatic  1.395  0.020  1.395
 B7T  C5   N24  aromatic  1.324  0.020  1.324
 B7T  C8   C4   aromatic  1.392  0.020  1.392
 B7T  N24  C6   aromatic  1.327  0.020  1.327
 B7T  C4   C11  aromatic  1.389  0.020  1.389
 B7T  C6   C11  aromatic  1.392  0.020  1.392
 B7T  C11  C22  single    1.498  0.020  1.498
 B7T  C1   H1   single    0.930  0.020  1.080
 B7T  C2   H2   single    0.930  0.020  1.080
 B7T  C3   H3   single    0.930  0.020  1.080
 B7T  C13  H4   single    0.970  0.020  1.090
 B7T  C13  H5   single    0.970  0.020  1.090
 B7T  C14  H6   single    0.970  0.020  1.090
 B7T  C14  H7   single    0.970  0.020  1.090
 B7T  C15  H8   single    0.970  0.020  1.090
 B7T  C15  H9   single    0.970  0.020  1.090
 B7T  C16  H10  single    0.970  0.020  1.090
 B7T  C16  H11  single    0.970  0.020  1.090
 B7T  C19  H12  single    0.970  0.020  1.090
 B7T  C22  H13  single    0.970  0.020  1.090
 B7T  C22  H14  single    0.970  0.020  1.090
 B7T  C22  H15  single    0.970  0.020  1.090
 B7T  N26  H16  single    0.890  0.020  1.040
 B7T  N26  H17  single    0.890  0.020  1.040
 B7T  C4   H18  single    0.930  0.020  1.080
 B7T  C5   H19  single    0.930  0.020  1.080
 B7T  C6   H20  single    0.930  0.020  1.080
 B7T  C17  H21  single    0.970  0.020  1.090
 B7T  C17  H22  single    0.970  0.020  1.090
 B7T  C18  H23  single    0.970  0.020  1.090
 B7T  C18  H24  single    0.970  0.020  1.090
 B7T  C23  H25  single    0.970  0.020  1.090
 B7T  C23  H26  single    0.970  0.020  1.090
 B7T  C23  H27  single    0.970  0.020  1.090

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
 B7T  H1   C1   C7   119.58  3.000
 B7T  H1   C1   C2   119.12  3.000
 B7T  C7   C1   C2   121.28  3.000
 B7T  H2   C2   C9   120.92  3.000
 B7T  H2   C2   C1   119.97  3.000
 B7T  C9   C2   C1   119.09  3.000
 B7T  H3   C3   C10  120.26  3.000
 B7T  H3   C3   C7   120.43  3.000
 B7T  C10  C3   C7   119.31  3.000
 B7T  C8   C7   C3   120.51  3.000
 B7T  C8   C7   C1   120.47  3.000
 B7T  C3   C7   C1   119.03  3.000
 B7T  C5   C8   C4   116.94  3.000
 B7T  C4   C8   C7   121.94  3.000
 B7T  C5   C8   C7   121.12  3.000
 B7T  C13  C9   C10  110.08  3.000
 B7T  C10  C9   C2   119.88  3.000
 B7T  C13  C9   C2   130.03  3.000
 B7T  C20  C10  C9   110.16  3.000
 B7T  C20  C10  C3   128.37  3.000
 B7T  C9   C10  C3   121.41  3.000
 B7T  C6   C11  C4   116.93  3.000
 B7T  C6   C11  C22  121.35  3.000
 B7T  C4   C11  C22  121.70  3.000
 B7T  O27  C12  N26  114.93  3.000
 B7T  N26  C12  N25  126.87  3.000
 B7T  O27  C12  N25  118.14  3.000
 B7T  H5   C13  H4   106.29  3.000
 B7T  H5   C13  C21  113.68  3.000
 B7T  H4   C13  C21  110.83  3.000
 B7T  H5   C13  C9   112.70  3.000
 B7T  H4   C13  C9   110.51  3.000
 B7T  C21  C13  C9   102.93  3.000
 B7T  H7   C14  H6   106.85  3.000
 B7T  H7   C14  C19  109.37  3.000
 B7T  H6   C14  C19  109.90  3.000
 B7T  H7   C14  C16  109.92  3.000
 B7T  H6   C14  C16  109.53  3.000
 B7T  C19  C14  C16  111.18  3.000
 B7T  H9   C15  H8   106.35  3.000
 B7T  H9   C15  C17  111.39  3.000
 B7T  H8   C15  C17  108.44  3.000
 B7T  H9   C15  C19  109.07  3.000
 B7T  H8   C15  C19  110.80  3.000
 B7T  C17  C15  C19  110.71  3.000
 B7T  H11  C16  H10  106.80  3.000
 B7T  H11  C16  C21  108.95  3.000
 B7T  H10  C16  C21  111.07  3.000
 B7T  H11  C16  C14  108.85  3.000
 B7T  H10  C16  C14  108.40  3.000
 B7T  C21  C16  C14  112.58  3.000
 B7T  H12  C19  O28  109.37  3.000
 B7T  H12  C19  C15  108.07  3.000
 B7T  O28  C19  C15  113.14  3.000
 B7T  H12  C19  C14  108.18  3.000
 B7T  C15  C19  C14  110.04  3.000
 B7T  O28  C19  C14  107.93  3.000
 B7T  C18  C20  N25  102.49  3.000
 B7T  N25  C20  C21  113.97  3.000
 B7T  C18  C20  C21  114.58  3.000
 B7T  N25  C20  C10  115.36  3.000
 B7T  C18  C20  C10  109.46  3.000
 B7T  C21  C20  C10  101.41  3.000
 B7T  C17  C21  C20  108.94  3.000
 B7T  C20  C21  C16  113.79  3.000
 B7T  C17  C21  C16  108.10  3.000
 B7T  C20  C21  C13  102.19  3.000
 B7T  C17  C21  C13  110.01  3.000
 B7T  C16  C21  C13  113.66  3.000
 B7T  H15  C22  H14  108.08  3.000
 B7T  H15  C22  H13  107.26  3.000
 B7T  H14  C22  H13  107.46  3.000
 B7T  H15  C22  C11  111.44  3.000
 B7T  H14  C22  C11  111.48  3.000
 B7T  H13  C22  C11  110.94  3.000
 B7T  C20  N25  C12  106.85  3.000
 B7T  H17  N26  H16  114.86  3.000
 B7T  H17  N26  C12  118.17  3.000
 B7T  H16  N26  C12  116.23  3.000
 B7T  C23  O28  C19  114.51  3.000
 B7T  H18  C4   C11  119.54  3.000
 B7T  H18  C4   C8   120.02  3.000
 B7T  C11  C4   C8   120.44  3.000
 B7T  H19  C5   N24  116.39  3.000
 B7T  H19  C5   C8   119.98  3.000
 B7T  N24  C5   C8   123.62  3.000
 B7T  H20  C6   N24  116.43  3.000
 B7T  H20  C6   C11  119.76  3.000
 B7T  N24  C6   C11  123.81  3.000
 B7T  H22  C17  H21  106.11  3.000
 B7T  H22  C17  C21  110.64  3.000
 B7T  H21  C17  C21  108.24  3.000
 B7T  H22  C17  C15  109.56  3.000
 B7T  H21  C17  C15  108.49  3.000
 B7T  C21  C17  C15  113.50  3.000
 B7T  H24  C18  H23  108.33  3.000
 B7T  H24  C18  O27  109.35  3.000
 B7T  H23  C18  O27  108.72  3.000
 B7T  H24  C18  C20  115.48  3.000
 B7T  H23  C18  C20  111.24  3.000
 B7T  O27  C18  C20  103.48  3.000
 B7T  H27  C23  H26  108.15  3.000
 B7T  H27  C23  H25  107.89  3.000
 B7T  H26  C23  H25  107.82  3.000
 B7T  H27  C23  O28  107.71  3.000
 B7T  H26  C23  O28  111.97  3.000
 B7T  H25  C23  O28  113.12  3.000
 B7T  C6   N24  C5   118.27  3.000
 B7T  C18  O27  C12  105.01  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
 B7T  CONST_01  C10  C9   C2   C1     0.00   0.0  0
 B7T  CONST_02  C10  C3   C7   C1     0.00   0.0  0
 B7T  CONST_05  C3   C10  C9   C2     0.00   0.0  0
 B7T  CONST_06  C3   C7   C1   C2     0.00   0.0  0
 B7T  CONST_07  C8   C7   C1   C2   180.00   0.0  0
 B7T  CONST_10  C9   C2   C1   C7     0.00   0.0  0
 B7T  CONST_11  C9   C10  C3   C7     0.00   0.0  0
 B7T  CONST_12  N24  C5   C8   C7   180.00   0.0  0
 B7T  CONST_13  C11  C4   C8   C7   180.00   0.0  0
 B7T  CONST_14  C10  C3   C7   C8   180.00   0.0  0
 B7T  CONST_15  C6   N24  C5   C8     0.00   0.0  0
 B7T  CONST_16  C6   C11  C4   C8     0.00   0.0  0
 B7T  CONST_17  C5   C8   C4   C11    0.00   0.0  0
 B7T  CONST_18  C5   N24  C6   C11    0.00   0.0  0
 B7T  CONST_19  N24  C5   C8   C4     0.00   0.0  0
 B7T  CONST_20  N24  C6   C11  C4     0.00   0.0  0
 B7T  CONST_21  C20  C10  C9   C2   180.00   0.0  0
 B7T  CONST_22  C20  C10  C3   C7   180.00   0.0  0
 B7T  CONST_23  C20  C10  C9   C13    0.00   0.0  0
 B7T  CONST_24  O27  C12  N25  C20    0.00   0.0  0
 B7T  CONST_25  C22  C11  C4   C8   180.00   0.0  0
 B7T  CONST_26  N24  C6   C11  C22  180.00   0.0  0
 B7T  CONST_27  N26  C12  N25  C20  180.00   0.0  0
 B7T  CONST_28  H3   C3   C7   C1   180.00   0.0  0
 B7T  CONST_29  H1   C1   C7   C3   180.00   0.0  0
 B7T  CONST_30  H2   C2   C1   C7   180.00   0.0  0
 B7T  CONST_31  H19  C5   C8   C7     0.00   0.0  0
 B7T  CONST_32  H18  C4   C8   C7     0.00   0.0  0
 B7T  CONST_33  H20  C6   C11  C4   180.00   0.0  0
 B7T  CONST_34  H16  N26  C12  N25    0.00   0.0  0
 B7T  Var_01    C21  C13  C9   C2   159.53  30.0  1
 B7T  Var_02    C16  C21  C13  C9   156.30  30.0  1
 B7T  Var_03    C20  C18  O27  C12   17.26  30.0  1
 B7T  Var_04    C14  C16  C21  C13   67.65  30.0  3
 B7T  Var_05    C15  C17  C21  C13  -70.23  30.0  3
 B7T  Var_06    C21  C16  C14  C19   57.98  30.0  1
 B7T  Var_07    C21  C17  C15  C19  -56.19  30.0  1
 B7T  Var_08    H13  C22  C11  C4    79.55  30.0  2
 B7T  Var_09    H25  C23  O28  C19  -69.08  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
 B7T  chir_01  C19  O28  C14  C15  positiv
 B7T  chir_02  C20  C21  C18  C10  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
 B7T  plan-1  C12  0.020
 B7T  plan-1  C20  0.020
 B7T  plan-1  N25  0.020
 B7T  plan-1  N26  0.020
 B7T  plan-1  O27  0.020
 B7T  plan-1  H16  0.020
 B7T  plan-1  H17  0.020
 B7T  plan-2  C1   0.020
 B7T  plan-2  C2   0.020
 B7T  plan-2  C3   0.020
 B7T  plan-2  C7   0.020
 B7T  plan-2  C8   0.020
 B7T  plan-2  C9   0.020
 B7T  plan-2  C10  0.020
 B7T  plan-2  C13  0.020
 B7T  plan-2  C20  0.020
 B7T  plan-2  H1   0.020
 B7T  plan-2  H2   0.020
 B7T  plan-2  H3   0.020
 B7T  plan-3  C7   0.020
 B7T  plan-3  C8   0.020
 B7T  plan-3  C11  0.020
 B7T  plan-3  C22  0.020
 B7T  plan-3  C4   0.020
 B7T  plan-3  C5   0.020
 B7T  plan-3  C6   0.020
 B7T  plan-3  N24  0.020
 B7T  plan-3  H18  0.020
 B7T  plan-3  H19  0.020
 B7T  plan-3  H20  0.020

