# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 02:43:34 2020
#   Inital geometry file: a 129 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1CC[C@]2(C[C@@H]1C)Cc3ccc(cc3[C@@]24COC(=N4)N)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
 B7E  B7E  'None                     '  ligand  54  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_B7E
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
 B7E  C1   C  CH3   0  -0.403  -6.1975  -1.3171   2.0932
 B7E  C3   C  CH1   0   0.128  -4.4833  -0.5213   0.6633
 B7E  C7   C  CR5   0  -0.107  -1.7340  -0.0262  -0.3932
 B7E  C8   C  CH2   0  -0.431  -2.9920   0.5857  -1.0031
 B7E  C9   C  CH1   0  -0.272  -4.2442  -0.2755  -0.8231
 B7E  C11  C  CH3   0  -0.653  -5.4411   0.3883  -1.4941
 B7E  C12  C  CH2   0  -0.500  -1.2735  -1.3201  -1.1025
 B7E  C13  C  CR56  0   0.128   0.1893  -1.3826  -0.7735
 B7E  C14  C  CR16  0  -0.328   1.0603  -2.4591  -0.7904
 B7E  C15  C  CR16  0  -0.311   2.3850  -2.2620  -0.4204
 B7E  C16  C  CR6   0   0.086   2.8475  -1.0011  -0.0347
 B7E  C19  C  C     0  -0.007  -0.4616   0.8862  -0.5124
 B7E  C20  C  CH2   0  -0.179  -0.3292   1.6340  -1.8646
 B7E  C22  C  CR5   0   0.656  -0.6325   3.0464  -0.2042
 B7E  N23  N  N     0  -0.473  -0.4219   1.9686   0.4477
 B7E  N29  N  N     0  -0.387   6.5687  -1.3115   0.0743
 B7E  C30  C  CR16  0  -0.050   5.3012  -1.4759  -0.2751
 B7E  O2   O  O2    0  -0.499  -5.6399  -1.3183   0.8045
 B7E  C5   C  CH2   0  -0.476  -3.2597  -1.1576   1.3132
 B7E  C6   C  CH2   0  -0.399  -2.0101  -0.3132   1.0910
 B7E  C17  C  CR16  0  -0.408   1.9583   0.0783  -0.0216
 B7E  C18  C  CR56  0   0.162   0.6448  -0.1277  -0.3906
 B7E  O21  O  O     0  -0.477  -0.7252   2.9690  -1.5443
 B7E  N24  N  NH2   0  -0.845  -0.8328   4.2748   0.3089
 B7E  C25  C  CR6   0  -0.044   4.2520  -0.8130   0.3569
 B7E  C26  C  CR16  0  -0.049   4.6349   0.0457   1.3840
 B7E  N27  N  N     0  -0.387   5.8996   0.2240   1.7372
 B7E  C28  C  CR16  0   0.047   6.8079  -0.4666   1.0654
 B7E  H1   H  HCH3  0   0.231  -7.1471  -1.8503   2.0440
 B7E  H2   H  HCH3  0   0.203  -5.5689  -1.8198   2.8361
 B7E  H3   H  HCH3  0   0.200  -6.3944  -0.2998   2.4534
 B7E  H4   H  HCH1  0   0.179  -4.6571   0.4616   1.1384
 B7E  H5   H  HCH2  0   0.224  -3.1778   1.5649  -0.5435
 B7E  H6   H  HCH2  0   0.232  -2.8569   0.7633  -2.0728
 B7E  H10  H  HCH1  0   0.226  -4.0666  -1.2462  -1.3046
 B7E  H7   H  HCH3  0   0.212  -5.6944   1.3271  -0.9954
 B7E  H8   H  HCH3  0   0.224  -5.2205   0.6194  -2.5378
 B7E  H9   H  HCH3  0   0.232  -6.3250  -0.2475  -1.4787
 B7E  H11  H  HCH2  0   0.259  -1.8172  -2.2101  -0.7834
 B7E  H12  H  HCH2  0   0.257  -1.4188  -1.2422  -2.1866
 B7E  H13  H  HCR6  0   0.251   0.7192  -3.4480  -1.0710
 B7E  H14  H  HCR6  0   0.255   3.0602  -3.1086  -0.4050
 B7E  H15  H  HCH2  0   0.253   0.7088   1.6489  -2.2085
 B7E  H16  H  HCH2  0   0.253  -0.9518   1.2551  -2.6731
 B7E  H21  H  HCH2  0   0.239  -3.4148  -1.2696   2.3895
 B7E  H22  H  HCH2  0   0.219  -3.1301  -2.1698   0.9159
 B7E  H23  H  HCH2  0   0.233  -1.1500  -0.8045   1.5542
 B7E  H24  H  HCH2  0   0.232  -2.1303   0.6400   1.6110
 B7E  H25  H  HCR6  0   0.248   2.2967   1.0691   0.2603
 B7E  H26  H  HNH2  0   0.401  -0.6323   4.3886   1.2884
 B7E  H27  H  HNH2  0   0.401  -0.6168   5.0733  -0.2651
 B7E  H29  H  HCR6  0   0.275   3.8903   0.5973   1.9486
 B7E  H30  H  HCR6  0   0.267   7.8438  -0.3274   1.3536
 B7E  H20  H  HCR6  0   0.275   5.1090  -2.1524  -1.1015

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
 B7E  C11  C9   single    1.524  0.020  1.524
 B7E  O2   C1   single    1.404  0.020  1.404
 B7E  O2   C3   single    1.412  0.020  1.412
 B7E  C9   C3   single    1.525  0.020  1.525
 B7E  C9   C8   single    1.530  0.020  1.530
 B7E  C3   C5   single    1.525  0.020  1.525
 B7E  C8   C7   single    1.526  0.020  1.526
 B7E  C12  C7   single    1.546  0.020  1.546
 B7E  C12  C13  single    1.501  0.020  1.501
 B7E  C5   C6   single    1.524  0.020  1.524
 B7E  C7   C6   single    1.537  0.020  1.537
 B7E  C7   C19  single    1.570  0.020  1.570
 B7E  C13  C14  aromatic  1.385  0.020  1.385
 B7E  C13  C18  aromatic  1.389  0.020  1.389
 B7E  C20  C19  single    1.551  0.020  1.551
 B7E  C20  O21  single    1.429  0.020  1.429
 B7E  C14  C15  aromatic  1.390  0.020  1.390
 B7E  C19  C18  single    1.506  0.020  1.506
 B7E  C19  N23  single    1.447  0.020  1.447
 B7E  C18  C17  aromatic  1.380  0.020  1.380
 B7E  C15  C16  aromatic  1.397  0.020  1.397
 B7E  O21  C22  single    1.346  0.020  1.346
 B7E  N23  C22  double    1.277  0.020  1.277
 B7E  C17  C16  aromatic  1.399  0.020  1.399
 B7E  C22  N24  single    1.346  0.020  1.346
 B7E  C16  C25  single    1.470  0.020  1.470
 B7E  C30  C25  aromatic  1.393  0.020  1.393
 B7E  C30  N29  aromatic  1.325  0.020  1.325
 B7E  C25  C26  aromatic  1.392  0.020  1.392
 B7E  N29  C28  aromatic  1.324  0.020  1.324
 B7E  C26  N27  aromatic  1.325  0.020  1.325
 B7E  C28  N27  aromatic  1.324  0.020  1.324
 B7E  C1   H1   single    0.970  0.020  1.090
 B7E  C1   H2   single    0.970  0.020  1.090
 B7E  C1   H3   single    0.970  0.020  1.090
 B7E  C3   H4   single    0.970  0.020  1.090
 B7E  C8   H5   single    0.970  0.020  1.090
 B7E  C8   H6   single    0.970  0.020  1.090
 B7E  C9   H10  single    0.970  0.020  1.090
 B7E  C11  H7   single    0.970  0.020  1.090
 B7E  C11  H8   single    0.970  0.020  1.090
 B7E  C11  H9   single    0.970  0.020  1.090
 B7E  C12  H11  single    0.970  0.020  1.090
 B7E  C12  H12  single    0.970  0.020  1.090
 B7E  C14  H13  single    0.930  0.020  1.080
 B7E  C15  H14  single    0.930  0.020  1.080
 B7E  C20  H15  single    0.970  0.020  1.090
 B7E  C20  H16  single    0.970  0.020  1.090
 B7E  C30  H20  single    0.930  0.020  1.080
 B7E  C5   H21  single    0.970  0.020  1.090
 B7E  C5   H22  single    0.970  0.020  1.090
 B7E  C6   H23  single    0.970  0.020  1.090
 B7E  C6   H24  single    0.970  0.020  1.090
 B7E  C17  H25  single    0.930  0.020  1.080
 B7E  N24  H26  single    0.890  0.020  1.040
 B7E  N24  H27  single    0.890  0.020  1.040
 B7E  C26  H29  single    0.930  0.020  1.080
 B7E  C28  H30  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
 B7E  H3   C1   H2   107.81  3.000
 B7E  H3   C1   H1   108.19  3.000
 B7E  H2   C1   H1   107.82  3.000
 B7E  H3   C1   O2   111.92  3.000
 B7E  H2   C1   O2   113.21  3.000
 B7E  H1   C1   O2   107.70  3.000
 B7E  H4   C3   C5   108.30  3.000
 B7E  H4   C3   O2   109.28  3.000
 B7E  C5   C3   O2   112.29  3.000
 B7E  H4   C3   C9   107.47  3.000
 B7E  C5   C3   C9   110.90  3.000
 B7E  O2   C3   C9   108.47  3.000
 B7E  C6   C7   C19  109.11  3.000
 B7E  C19  C7   C12  102.13  3.000
 B7E  C6   C7   C12  109.91  3.000
 B7E  C19  C7   C8   113.87  3.000
 B7E  C6   C7   C8   108.23  3.000
 B7E  C12  C7   C8   113.44  3.000
 B7E  H6   C8   H5   106.61  3.000
 B7E  H6   C8   C9   107.92  3.000
 B7E  H5   C8   C9   108.32  3.000
 B7E  H6   C8   C7   110.76  3.000
 B7E  H5   C8   C7   109.27  3.000
 B7E  C9   C8   C7   113.69  3.000
 B7E  H10  C9   C11  108.60  3.000
 B7E  H10  C9   C8   108.28  3.000
 B7E  C11  C9   C8   110.22  3.000
 B7E  H10  C9   C3   108.07  3.000
 B7E  C8   C9   C3   109.48  3.000
 B7E  C11  C9   C3   112.09  3.000
 B7E  H9   C11  H8   107.53  3.000
 B7E  H9   C11  H7   107.88  3.000
 B7E  H8   C11  H7   107.53  3.000
 B7E  H9   C11  C9   112.15  3.000
 B7E  H8   C11  C9   110.76  3.000
 B7E  H7   C11  C9   110.81  3.000
 B7E  H12  C12  H11  106.33  3.000
 B7E  H12  C12  C13  110.42  3.000
 B7E  H11  C12  C13  112.81  3.000
 B7E  H12  C12  C7   110.78  3.000
 B7E  H11  C12  C7   113.59  3.000
 B7E  C13  C12  C7   102.98  3.000
 B7E  C18  C13  C14  119.96  3.000
 B7E  C18  C13  C12  110.03  3.000
 B7E  C14  C13  C12  130.00  3.000
 B7E  H13  C14  C15  119.92  3.000
 B7E  H13  C14  C13  120.99  3.000
 B7E  C15  C14  C13  119.08  3.000
 B7E  H14  C15  C16  119.68  3.000
 B7E  H14  C15  C14  119.16  3.000
 B7E  C16  C15  C14  121.14  3.000
 B7E  C25  C16  C17  120.41  3.000
 B7E  C25  C16  C15  120.34  3.000
 B7E  C17  C16  C15  119.25  3.000
 B7E  C18  C19  N23  115.46  3.000
 B7E  N23  C19  C20  102.44  3.000
 B7E  C18  C19  C20  109.42  3.000
 B7E  N23  C19  C7   113.98  3.000
 B7E  C18  C19  C7   101.42  3.000
 B7E  C20  C19  C7   114.55  3.000
 B7E  H16  C20  H15  108.30  3.000
 B7E  H16  C20  O21  109.46  3.000
 B7E  H15  C20  O21  108.71  3.000
 B7E  H16  C20  C19  115.53  3.000
 B7E  H15  C20  C19  111.21  3.000
 B7E  O21  C20  C19  103.38  3.000
 B7E  N24  C22  O21  114.95  3.000
 B7E  N24  C22  N23  126.87  3.000
 B7E  O21  C22  N23  118.11  3.000
 B7E  C22  N23  C19  106.74  3.000
 B7E  C28  N29  C30  116.70  3.000
 B7E  H20  C30  C25  120.59  3.000
 B7E  H20  C30  N29  116.59  3.000
 B7E  C25  C30  N29  122.81  3.000
 B7E  C3   O2   C1   114.63  3.000
 B7E  H22  C5   H21  106.22  3.000
 B7E  H22  C5   C6   111.23  3.000
 B7E  H21  C5   C6   108.46  3.000
 B7E  H22  C5   C3   109.03  3.000
 B7E  H21  C5   C3   110.40  3.000
 B7E  C6   C5   C3   111.38  3.000
 B7E  H24  C6   H23  106.08  3.000
 B7E  H24  C6   C5   108.89  3.000
 B7E  H23  C6   C5   109.51  3.000
 B7E  H24  C6   C7   108.46  3.000
 B7E  H23  C6   C7   110.60  3.000
 B7E  C5   C6   C7   113.05  3.000
 B7E  H25  C17  C18  120.20  3.000
 B7E  H25  C17  C16  120.61  3.000
 B7E  C18  C17  C16  119.18  3.000
 B7E  C17  C18  C19  128.36  3.000
 B7E  C17  C18  C13  121.39  3.000
 B7E  C19  C18  C13  110.19  3.000
 B7E  C22  O21  C20  104.94  3.000
 B7E  H27  N24  H26  114.99  3.000
 B7E  H27  N24  C22  118.32  3.000
 B7E  H26  N24  C22  116.40  3.000
 B7E  C26  C25  C30  114.90  3.000
 B7E  C26  C25  C16  122.55  3.000
 B7E  C30  C25  C16  122.54  3.000
 B7E  H29  C26  N27  116.60  3.000
 B7E  H29  C26  C25  120.57  3.000
 B7E  N27  C26  C25  122.82  3.000
 B7E  C28  N27  C26  116.70  3.000
 B7E  H30  C28  N27  116.97  3.000
 B7E  H30  C28  N29  116.97  3.000
 B7E  N27  C28  N29  126.06  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
 B7E  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 B7E  CONST_02  C16  C17  C18  C13     0.00   0.0  0
 B7E  CONST_03  C17  C18  C13  C14     0.00   0.0  0
 B7E  CONST_04  C17  C16  C15  C14     0.00   0.0  0
 B7E  CONST_05  C25  C16  C15  C14   180.00   0.0  0
 B7E  CONST_06  C18  C13  C14  C15     0.00   0.0  0
 B7E  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 B7E  CONST_10  N29  C30  C25  C16   180.00   0.0  0
 B7E  CONST_11  N27  C26  C25  C16   180.00   0.0  0
 B7E  CONST_12  C26  C25  C30  N29     0.00   0.0  0
 B7E  CONST_13  C26  N27  C28  N29     0.00   0.0  0
 B7E  CONST_15  N27  C26  C25  C30     0.00   0.0  0
 B7E  CONST_16  N27  C28  N29  C30     0.00   0.0  0
 B7E  CONST_18  C25  C16  C17  C18   180.00   0.0  0
 B7E  CONST_19  C28  N29  C30  C25     0.00   0.0  0
 B7E  CONST_20  C28  N27  C26  C25     0.00   0.0  0
 B7E  CONST_21  C19  C18  C13  C12     0.00   0.0  0
 B7E  CONST_22  C19  C18  C13  C14   180.00   0.0  0
 B7E  CONST_23  C19  C18  C17  C16   180.00   0.0  0
 B7E  CONST_24  O21  C22  N23  C19     0.00   0.0  0
 B7E  CONST_25  N24  C22  N23  C19   180.00   0.0  0
 B7E  CONST_26  H13  C14  C13  C12     0.00   0.0  0
 B7E  CONST_27  H14  C15  C14  C13   180.00   0.0  0
 B7E  CONST_28  H25  C17  C18  C13   180.00   0.0  0
 B7E  CONST_29  H20  C30  C25  C16     0.00   0.0  0
 B7E  CONST_30  H29  C26  C25  C16     0.00   0.0  0
 B7E  CONST_31  H30  C28  N29  C30   180.00   0.0  0
 B7E  CONST_32  H26  N24  C22  N23     0.00   0.0  0
 B7E  Var_01    C7   C6   C5   C3    -55.27  30.0  1
 B7E  Var_02    C14  C13  C12  C7    159.51  30.0  1
 B7E  Var_03    N23  C22  O21  C20    -9.16  30.0  1
 B7E  Var_04    H15  C20  O21  C22  -100.34  30.0  1
 B7E  Var_05    H1   C1   O2   C3    172.49  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
 B7E  chir_01  C3   O2   C9   C5   positiv
 B7E  chir_02  C7   C6   C12  C8   negativ
 B7E  chir_03  C9   C11  C3   C8   positiv
 B7E  chir_04  C19  C7   C20  C18  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
 B7E  plan-1  C19  0.020
 B7E  plan-1  C22  0.020
 B7E  plan-1  N23  0.020
 B7E  plan-1  O21  0.020
 B7E  plan-1  N24  0.020
 B7E  plan-1  H26  0.020
 B7E  plan-1  H27  0.020
 B7E  plan-2  C12  0.020
 B7E  plan-2  C13  0.020
 B7E  plan-2  C14  0.020
 B7E  plan-2  C15  0.020
 B7E  plan-2  C16  0.020
 B7E  plan-2  C19  0.020
 B7E  plan-2  C17  0.020
 B7E  plan-2  C18  0.020
 B7E  plan-2  C25  0.020
 B7E  plan-2  H13  0.020
 B7E  plan-2  H14  0.020
 B7E  plan-2  H25  0.020
 B7E  plan-3  C16  0.020
 B7E  plan-3  N29  0.020
 B7E  plan-3  C30  0.020
 B7E  plan-3  C25  0.020
 B7E  plan-3  C26  0.020
 B7E  plan-3  N27  0.020
 B7E  plan-3  C28  0.020
 B7E  plan-3  H29  0.020
 B7E  plan-3  H30  0.020
 B7E  plan-3  H20  0.020

