# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 07:24:41 2020
#   Inital geometry file: a 131 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2nc3ccccc3n2CCCCCOc4ccccc4c5cc1ccn5
#
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
 L3Z  L3Z  'None                     '  ligand  52  30  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L3Z
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
 L3Z  C2   C  C     0   0.518   0.5324  -1.9741  -0.6285
 L3Z  C4   C  CR5   0   0.661   2.3933  -0.8078   0.4201
 L3Z  C6   C  CR56  0   0.146   4.5050  -0.7319   0.4578
 L3Z  C7   C  CR16  0  -0.332   5.8709  -1.0102   0.4552
 L3Z  C8   C  CR16  0  -0.272   6.7472   0.0535   0.5728
 L3Z  C11  C  CR56  0   0.355   4.0586   0.5938   0.5815
 L3Z  C15  C  CH2   0  -0.464   0.5517   3.2147  -1.1723
 L3Z  C16  C  CH2   0  -0.474  -0.8575   2.7210  -1.5181
 L3Z  C17  C  CH2   0  -0.178  -1.7216   2.3764  -0.3188
 L3Z  C19  C  CR6   0   0.336  -3.7803   1.2422   0.0974
 L3Z  C21  C  CR16  0  -0.250  -5.6644   1.8694   1.4580
 L3Z  C23  C  CR16  0  -0.282  -5.0999  -0.4451   1.1876
 L3Z  C24  C  CR6   0  -0.044  -4.0071  -0.1083   0.3881
 L3Z  C27  C  CR16  0  -0.065  -2.9672  -3.2726  -1.0469
 L3Z  C30  C  CR16  0  -0.343  -1.7462  -1.0671  -0.0929
 L3Z  O1   O  O     0  -0.419   1.1846  -2.4832  -1.5117
 L3Z  N3   N  NH1   0  -0.781   1.0657  -1.2091   0.3667
 L3Z  N5   N  N     0  -0.462   3.4312  -1.5853   0.3687
 L3Z  C9   C  CR16  0  -0.275   6.2840   1.3726   0.6915
 L3Z  C10  C  CR16  0  -0.308   4.9318   1.6689   0.6993
 L3Z  N12  N  NR5   0  -0.546   2.6881   0.5166   0.5589
 L3Z  C13  C  CH2   0  -0.333   1.7625   1.6313   0.4676
 L3Z  C14  C  CH2   0  -0.442   1.5913   2.1025  -0.9736
 L3Z  O18  O  O2    0  -0.494  -2.8006   1.5697  -0.7849
 L3Z  C20  C  CR16  0  -0.331  -4.6046   2.2236   0.6390
 L3Z  C22  C  CR16  0  -0.259  -5.9186   0.5307   1.7299
 L3Z  C25  C  CR6   0   0.248  -3.1343  -1.1831  -0.1336
 L3Z  N26  N  N     0  -0.413  -3.7252  -2.2824  -0.5908
 L3Z  C28  C  CR16  0  -0.344  -1.5835  -3.2279  -1.0856
 L3Z  C29  C  CR6   0   0.064  -0.9577  -2.0981  -0.5754
 L3Z  H1   H  HCR6  0   0.257   6.2292  -2.0275   0.3639
 L3Z  H2   H  HCR6  0   0.255   7.8135  -0.1306   0.5733
 L3Z  H3   H  HCH2  0   0.253   0.8920   3.8397  -1.9985
 L3Z  H4   H  HCH2  0   0.235   0.5264   3.8765  -0.3002
 L3Z  H5   H  HCH2  0   0.249  -1.3750   3.4835  -2.1047
 L3Z  H6   H  HCH2  0   0.235  -0.7742   1.8430  -2.1651
 L3Z  H7   H  HCH2  0   0.214  -1.1583   1.8266   0.4443
 L3Z  H8   H  HCH2  0   0.243  -2.0882   3.2885   0.1633
 L3Z  H9   H  HCR6  0   0.265  -6.3023   2.6401   1.8706
 L3Z  H10  H  HCR6  0   0.258  -5.2924  -1.4890   1.3991
 L3Z  H12  H  HCR6  0   0.244  -1.2982  -0.1775   0.3221
 L3Z  H13  H  HNH1  0   0.438   0.4761  -0.9478   1.1432
 L3Z  H14  H  HCR6  0   0.258   7.0015   2.1776   0.7783
 L3Z  H15  H  HCR6  0   0.270   4.5820   2.6890   0.7917
 L3Z  H16  H  HCH2  0   0.257   0.8179   1.3304   0.9177
 L3Z  H17  H  HCH2  0   0.280   2.1452   2.4406   1.0910
 L3Z  H18  H  HCH2  0   0.235   1.3333   1.2493  -1.6077
 L3Z  H19  H  HCH2  0   0.252   2.5645   2.4543  -1.3234
 L3Z  H20  H  HCR6  0   0.273  -4.4318   3.2647   0.3948
 L3Z  H21  H  HCR6  0   0.260  -6.7532   0.2497   2.3581
 L3Z  H22  H  HCR6  0   0.282  -1.0199  -4.0587  -1.4861
 L3Z  H11  H  HCR6  0   0.274  -3.4895  -4.1498  -1.4101

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
 L3Z  C17  C16  single    1.518  0.020  1.518
 L3Z  C17  O18  single    1.426  0.020  1.426
 L3Z  C16  C15  single    1.533  0.020  1.533
 L3Z  C20  C21  aromatic  1.385  0.020  1.385
 L3Z  C20  C19  single    1.391  0.020  1.391
 L3Z  C21  C22  aromatic  1.389  0.020  1.389
 L3Z  O18  C19  single    1.359  0.020  1.359
 L3Z  C19  C24  aromatic  1.400  0.020  1.400
 L3Z  C22  C23  aromatic  1.384  0.020  1.384
 L3Z  C15  C14  single    1.535  0.020  1.535
 L3Z  C14  C13  single    1.526  0.020  1.526
 L3Z  C24  C23  single    1.395  0.020  1.395
 L3Z  C24  C25  aromatic  1.480  0.020  1.480
 L3Z  C13  N12  single    1.452  0.020  1.452
 L3Z  C25  C30  aromatic  1.394  0.020  1.394
 L3Z  C25  N26  single    1.329  0.020  1.329
 L3Z  C30  C29  aromatic  1.385  0.020  1.385
 L3Z  N26  C27  aromatic  1.328  0.020  1.328
 L3Z  C10  C11  aromatic  1.390  0.020  1.390
 L3Z  C10  C9   aromatic  1.384  0.020  1.384
 L3Z  N12  C11  single    1.373  0.020  1.373
 L3Z  N12  C4   aromatic  1.364  0.020  1.364
 L3Z  C11  C6   aromatic  1.404  0.020  1.404
 L3Z  C9   C8   aromatic  1.403  0.020  1.403
 L3Z  N3   C4   single    1.388  0.020  1.388
 L3Z  N3   C2   single    1.364  0.020  1.364
 L3Z  C27  C28  aromatic  1.385  0.020  1.385
 L3Z  C4   N5   single    1.298  0.020  1.298
 L3Z  C29  C28  single    1.389  0.020  1.389
 L3Z  C29  C2   single    1.496  0.020  1.496
 L3Z  C6   N5   aromatic  1.375  0.020  1.375
 L3Z  C6   C7   aromatic  1.394  0.020  1.394
 L3Z  C8   C7   aromatic  1.383  0.020  1.383
 L3Z  C2   O1   double    1.210  0.020  1.210
 L3Z  C7   H1   single    0.930  0.020  1.080
 L3Z  C8   H2   single    0.930  0.020  1.080
 L3Z  C15  H3   single    0.970  0.020  1.090
 L3Z  C15  H4   single    0.970  0.020  1.090
 L3Z  C16  H5   single    0.970  0.020  1.090
 L3Z  C16  H6   single    0.970  0.020  1.090
 L3Z  C17  H7   single    0.970  0.020  1.090
 L3Z  C17  H8   single    0.970  0.020  1.090
 L3Z  C21  H9   single    0.930  0.020  1.080
 L3Z  C23  H10  single    0.930  0.020  1.080
 L3Z  C27  H11  single    0.930  0.020  1.080
 L3Z  C30  H12  single    0.930  0.020  1.080
 L3Z  N3   H13  single    0.860  0.020  1.020
 L3Z  C9   H14  single    0.930  0.020  1.080
 L3Z  C10  H15  single    0.930  0.020  1.080
 L3Z  C13  H16  single    0.970  0.020  1.090
 L3Z  C13  H17  single    0.970  0.020  1.090
 L3Z  C14  H18  single    0.970  0.020  1.090
 L3Z  C14  H19  single    0.970  0.020  1.090
 L3Z  C20  H20  single    0.930  0.020  1.080
 L3Z  C22  H21  single    0.930  0.020  1.080
 L3Z  C28  H22  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
 L3Z  C29  C2   N3   114.20  3.000
 L3Z  C29  C2   O1   121.86  3.000
 L3Z  N3   C2   O1   123.90  3.000
 L3Z  N12  C4   N5   114.39  3.000
 L3Z  N5   C4   N3   126.17  3.000
 L3Z  N12  C4   N3   119.44  3.000
 L3Z  N5   C6   C11  110.09  3.000
 L3Z  N5   C6   C7   129.90  3.000
 L3Z  C11  C6   C7   120.00  3.000
 L3Z  H1   C7   C8   121.34  3.000
 L3Z  H1   C7   C6   120.81  3.000
 L3Z  C8   C7   C6   117.85  3.000
 L3Z  H2   C8   C9   119.03  3.000
 L3Z  H2   C8   C7   119.57  3.000
 L3Z  C9   C8   C7   121.40  3.000
 L3Z  N12  C11  C10  132.22  3.000
 L3Z  N12  C11  C6   105.23  3.000
 L3Z  C10  C11  C6   122.55  3.000
 L3Z  H4   C15  H3   105.32  3.000
 L3Z  H4   C15  C14  110.51  3.000
 L3Z  H3   C15  C14  107.57  3.000
 L3Z  H4   C15  C16  110.68  3.000
 L3Z  H3   C15  C16  107.49  3.000
 L3Z  C14  C15  C16  114.74  3.000
 L3Z  H6   C16  H5   106.18  3.000
 L3Z  H6   C16  C17  109.17  3.000
 L3Z  H5   C16  C17  108.25  3.000
 L3Z  H6   C16  C15  108.79  3.000
 L3Z  H5   C16  C15  109.39  3.000
 L3Z  C17  C16  C15  114.72  3.000
 L3Z  H8   C17  H7   106.46  3.000
 L3Z  H8   C17  O18  111.22  3.000
 L3Z  H7   C17  O18  109.43  3.000
 L3Z  H8   C17  C16  110.45  3.000
 L3Z  H7   C17  C16  111.80  3.000
 L3Z  O18  C17  C16  107.52  3.000
 L3Z  C20  C19  O18  120.66  3.000
 L3Z  O18  C19  C24  118.97  3.000
 L3Z  C20  C19  C24  120.24  3.000
 L3Z  H9   C21  C22  120.25  3.000
 L3Z  H9   C21  C20  119.62  3.000
 L3Z  C22  C21  C20  120.13  3.000
 L3Z  H10  C23  C22  119.87  3.000
 L3Z  H10  C23  C24  118.96  3.000
 L3Z  C22  C23  C24  121.16  3.000
 L3Z  C25  C24  C23  119.25  3.000
 L3Z  C25  C24  C19  122.14  3.000
 L3Z  C23  C24  C19  118.61  3.000
 L3Z  H11  C27  C28  119.89  3.000
 L3Z  H11  C27  N26  116.34  3.000
 L3Z  C28  C27  N26  123.77  3.000
 L3Z  H12  C30  C29  120.76  3.000
 L3Z  H12  C30  C25  119.56  3.000
 L3Z  C29  C30  C25  119.68  3.000
 L3Z  H13  N3   C4   117.02  3.000
 L3Z  H13  N3   C2   118.56  3.000
 L3Z  C4   N3   C2   124.35  3.000
 L3Z  C6   N5   C4   104.49  3.000
 L3Z  H14  C9   C10  119.21  3.000
 L3Z  H14  C9   C8   119.17  3.000
 L3Z  C10  C9   C8   121.61  3.000
 L3Z  H15  C10  C9   121.19  3.000
 L3Z  H15  C10  C11  122.22  3.000
 L3Z  C9   C10  C11  116.59  3.000
 L3Z  C13  N12  C11  126.46  3.000
 L3Z  C11  N12  C4   105.79  3.000
 L3Z  C13  N12  C4   126.97  3.000
 L3Z  H17  C13  H16  105.86  3.000
 L3Z  H17  C13  C14  110.48  3.000
 L3Z  H16  C13  C14  112.24  3.000
 L3Z  H17  C13  N12  108.06  3.000
 L3Z  H16  C13  N12  108.36  3.000
 L3Z  C14  C13  N12  111.59  3.000
 L3Z  H19  C14  H18  106.01  3.000
 L3Z  H19  C14  C13  107.57  3.000
 L3Z  H18  C14  C13  109.45  3.000
 L3Z  H19  C14  C15  109.19  3.000
 L3Z  H18  C14  C15  109.29  3.000
 L3Z  C13  C14  C15  114.95  3.000
 L3Z  C19  O18  C17  118.03  3.000
 L3Z  H20  C20  C21  120.07  3.000
 L3Z  H20  C20  C19  119.71  3.000
 L3Z  C21  C20  C19  120.19  3.000
 L3Z  H21  C22  C23  120.04  3.000
 L3Z  H21  C22  C21  120.33  3.000
 L3Z  C23  C22  C21  119.62  3.000
 L3Z  N26  C25  C30  121.44  3.000
 L3Z  N26  C25  C24  117.38  3.000
 L3Z  C30  C25  C24  121.12  3.000
 L3Z  C25  N26  C27  118.76  3.000
 L3Z  H22  C28  C29  121.78  3.000
 L3Z  H22  C28  C27  120.43  3.000
 L3Z  C29  C28  C27  117.79  3.000
 L3Z  C28  C29  C30  118.50  3.000
 L3Z  C28  C29  C2   120.21  3.000
 L3Z  C30  C29  C2   121.19  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
 L3Z  CONST_01  C10  C11  N12  C4    180.00   0.0  0
 L3Z  CONST_02  C6   C11  N12  C4      0.00   0.0  0
 L3Z  CONST_03  C11  C6   N5   C4      0.00   0.0  0
 L3Z  CONST_04  C7   C6   N5   C4    180.00   0.0  0
 L3Z  CONST_05  C9   C10  C11  C6      0.00   0.0  0
 L3Z  CONST_06  N12  C4   N5   C6      0.00   0.0  0
 L3Z  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 L3Z  CONST_08  C10  C11  C6   C7      0.00   0.0  0
 L3Z  CONST_09  N12  C11  C6   C7    180.00   0.0  0
 L3Z  CONST_10  C10  C9   C8   C7      0.00   0.0  0
 L3Z  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 L3Z  CONST_12  C11  C6   C7   C8      0.00   0.0  0
 L3Z  CONST_13  N5   C6   C7   C8    180.00   0.0  0
 L3Z  CONST_14  N5   C4   N12  C11     0.00   0.0  0
 L3Z  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 L3Z  CONST_16  C22  C23  C24  C19     0.00   0.0  0
 L3Z  CONST_19  C24  C19  C20  C21     0.00   0.0  0
 L3Z  CONST_20  C24  C23  C22  C21     0.00   0.0  0
 L3Z  CONST_21  C20  C21  C22  C23     0.00   0.0  0
 L3Z  CONST_22  C20  C19  C24  C23     0.00   0.0  0
 L3Z  CONST_25  C29  C30  C25  C24   180.00   0.0  0
 L3Z  CONST_26  C27  N26  C25  C24   180.00   0.0  0
 L3Z  CONST_27  C30  C25  N26  C27     0.00   0.0  0
 L3Z  CONST_28  C30  C29  C28  C27     0.00   0.0  0
 L3Z  CONST_29  C10  C11  C6   N5    180.00   0.0  0
 L3Z  CONST_30  N12  C11  C6   N5      0.00   0.0  0
 L3Z  CONST_31  N12  C11  C10  C9    180.00   0.0  0
 L3Z  CONST_32  C25  C24  C19  C20   180.00   0.0  0
 L3Z  CONST_33  C25  C24  C23  C22   180.00   0.0  0
 L3Z  CONST_34  C28  C29  C30  C25     0.00   0.0  0
 L3Z  CONST_35  C28  C27  N26  C25     0.00   0.0  0
 L3Z  CONST_36  C29  C30  C25  N26     0.00   0.0  0
 L3Z  CONST_37  C29  C28  C27  N26     0.00   0.0  0
 L3Z  CONST_38  C29  C2   N3   C4    180.00   0.0  0
 L3Z  CONST_41  O1   C2   N3   C4      0.00   0.0  0
 L3Z  CONST_42  H12  C30  C29  C2      0.00   0.0  0
 L3Z  CONST_43  H22  C28  C29  C2      0.00   0.0  0
 L3Z  CONST_44  H15  C10  C11  C6    180.00   0.0  0
 L3Z  CONST_45  H2   C8   C7   C6    180.00   0.0  0
 L3Z  CONST_46  H14  C9   C8   C7    180.00   0.0  0
 L3Z  CONST_47  H1   C7   C6   C11   180.00   0.0  0
 L3Z  CONST_48  H9   C21  C20  C19   180.00   0.0  0
 L3Z  CONST_49  H10  C23  C24  C19   180.00   0.0  0
 L3Z  CONST_50  H20  C20  C19  C24   180.00   0.0  0
 L3Z  CONST_51  H21  C22  C23  C24   180.00   0.0  0
 L3Z  CONST_52  H11  C27  N26  C25   180.00   0.0  0
 L3Z  CONST_53  H13  N3   C2   C29     0.00   0.0  0
 L3Z  Var_01    C14  C13  N12  C4    -86.78  30.0  1
 L3Z  Var_02    O18  C17  C16  C15  -162.49  30.0  1
 L3Z  Var_03    N12  C13  C14  C15   175.84  30.0  1
 L3Z  Var_04    C13  C14  C15  C16   -92.80  30.0  1
 L3Z  Var_05    C14  C15  C16  C17    86.09  30.0  1
 L3Z  Var_06    C20  C19  O18  C17    65.27  30.0  1
 L3Z  Var_07    N3   C2   C29  C30    32.03  30.0  1

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
 L3Z  plan-1  C4   0.020
 L3Z  plan-1  C6   0.020
 L3Z  plan-1  C7   0.020
 L3Z  plan-1  C8   0.020
 L3Z  plan-1  C11  0.020
 L3Z  plan-1  N3   0.020
 L3Z  plan-1  N5   0.020
 L3Z  plan-1  C9   0.020
 L3Z  plan-1  C10  0.020
 L3Z  plan-1  N12  0.020
 L3Z  plan-1  C13  0.020
 L3Z  plan-1  H1   0.020
 L3Z  plan-1  H2   0.020
 L3Z  plan-1  H14  0.020
 L3Z  plan-1  H15  0.020
 L3Z  plan-2  C19  0.020
 L3Z  plan-2  C21  0.020
 L3Z  plan-2  C23  0.020
 L3Z  plan-2  C24  0.020
 L3Z  plan-2  O18  0.020
 L3Z  plan-2  C20  0.020
 L3Z  plan-2  C22  0.020
 L3Z  plan-2  C25  0.020
 L3Z  plan-2  H9   0.020
 L3Z  plan-2  H10  0.020
 L3Z  plan-2  H20  0.020
 L3Z  plan-2  H21  0.020
 L3Z  plan-3  C2   0.020
 L3Z  plan-3  C24  0.020
 L3Z  plan-3  C27  0.020
 L3Z  plan-3  C30  0.020
 L3Z  plan-3  C25  0.020
 L3Z  plan-3  N26  0.020
 L3Z  plan-3  C28  0.020
 L3Z  plan-3  C29  0.020
 L3Z  plan-3  H12  0.020
 L3Z  plan-3  H22  0.020
 L3Z  plan-3  H11  0.020
 L3Z  plan-4  C2   0.020
 L3Z  plan-4  C4   0.020
 L3Z  plan-4  O1   0.020
 L3Z  plan-4  N3   0.020
 L3Z  plan-4  C29  0.020
 L3Z  plan-4  H13  0.020

