# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 06:59:17 2020
#   Inital geometry file: a 110 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1nc2OCCOCCOc3cccc(CN4C(=O)Nc1c4n2)c3
#
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
 58T  58T  'None                     '  ligand  45  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_58T
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
 58T  O3    O  O     0  -0.502   0.6681  -4.1832  -1.0453
 58T  C16   C  CR5   0   0.658   1.1133  -3.0799  -0.7855
 58T  N4    N  NR15  0  -0.754   2.2886  -2.7742  -0.1609
 58T  C2    C  CR56  0   0.144   2.4094  -1.3983  -0.0239
 58T  N3    N  NR5   0  -0.559   0.5117  -1.8617  -1.0733
 58T  C3    C  CR56  0   0.507   1.2902  -0.8430  -0.5994
 58T  C15   C  CH2   0  -0.414  -0.8272  -1.7041  -1.6039
 58T  C13   C  CR6   0   0.137  -1.8054  -1.3528  -0.5107
 58T  C12   C  CR16  0  -0.319  -2.1705  -2.3149   0.4251
 58T  C11   C  CR16  0  -0.230  -2.9981  -1.9643   1.4819
 58T  C10   C  CR16  0  -0.359  -3.4698  -0.6677   1.6097
 58T  C14   C  CR16  0  -0.402  -2.2850  -0.0527  -0.3959
 58T  C9    C  CR6   0   0.393  -3.1137   0.2962   0.6688
 58T  O2    O  O2    0  -0.491  -3.5729   1.5485   0.8886
 58T  C8    C  CH2   0  -0.220  -3.8531   2.4268  -0.1937
 58T  C7    C  CH2   0  -0.188  -2.9073   3.6081  -0.2779
 58T  O1    O  O2    0  -0.495  -1.6523   3.3226  -0.8447
 58T  C6    C  CH2   0  -0.178  -0.6107   2.9925   0.0450
 58T  C5    C  CH2   0  -0.220   0.6673   3.0710  -0.7795
 58T  O     O  O2    0  -0.465   1.7870   2.5218  -0.0953
 58T  C4    C  CR6   0   0.563   1.9454   1.1954  -0.1011
 58T  N1    N  N     0  -0.508   1.0171   0.4503  -0.6728
 58T  N2    N  N     0  -0.518   3.0589   0.7964   0.4896
 58T  C1    C  CR6   0   0.535   3.3306  -0.5138   0.5475
 58T  N     N  NH1   0  -0.658   4.4563  -0.9069   1.1565
 58T  C     C  CH3   0  -0.512   5.4070   0.0134   1.7316
 58T  H4    H  HNR5  0   0.421   2.9251  -3.4792   0.1734
 58T  H151  H  HCH2  0   0.285  -0.8069  -0.9340  -2.3747
 58T  H152  H  HCH2  0   0.289  -1.0982  -2.6426  -2.0855
 58T  H12   H  HCR6  0   0.249  -1.8054  -3.3307   0.3349
 58T  H14   H  HCR6  0   0.273  -1.9721   0.6916  -1.1176
 58T  H11   H  HCR6  0   0.258  -3.2870  -2.7094   2.2118
 58T  H10   H  HCR6  0   0.262  -4.1143  -0.3963   2.4366
 58T  H81C  H  HCH2  0   0.237  -3.8834   1.8906  -1.1463
 58T  H82C  H  HCH2  0   0.252  -4.8556   2.8250  -0.0146
 58T  H71C  H  HCH2  0   0.239  -3.3883   4.3439  -0.9284
 58T  H72C  H  HCH2  0   0.218  -2.8050   4.0741   0.7104
 58T  H61C  H  HCH2  0   0.221  -0.5698   3.7003   0.8829
 58T  H62C  H  HCH2  0   0.228  -0.7295   1.9879   0.4625
 58T  H51C  H  HCH2  0   0.236   0.5179   2.5705  -1.7385
 58T  H52C  H  HCH2  0   0.256   0.9313   4.1106  -0.9733
 58T  H     H  HNH1  0   0.405   4.6906  -1.8839   1.1572
 58T  HC1   H  HCH3  0   0.236   5.8850   0.6393   0.9760
 58T  HC2   H  HCH3  0   0.240   4.9360   0.6669   2.4655
 58T  HC3   H  HCH3  0   0.252   6.1764  -0.5670   2.2323

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
 58T  O3   C16   double    1.218  0.020  1.218
 58T  C16  N4    single    1.366  0.020  1.366
 58T  C16  N3    single    1.389  0.020  1.389
 58T  N4   C2    single    1.388  0.020  1.388
 58T  C2   C3    single    1.376  0.020  1.376
 58T  C2   C1    aromatic  1.399  0.020  1.399
 58T  N3   C3    single    1.367  0.020  1.367
 58T  N3   C15   single    1.449  0.020  1.449
 58T  C3   N1    aromatic  1.324  0.020  1.324
 58T  C15  C13   single    1.508  0.020  1.508
 58T  C13  C12   single    1.391  0.020  1.391
 58T  C13  C14   aromatic  1.391  0.020  1.391
 58T  C12  C11   aromatic  1.387  0.020  1.387
 58T  C11  C10   aromatic  1.386  0.020  1.386
 58T  C10  C9    single    1.393  0.020  1.393
 58T  C14  C9    aromatic  1.394  0.020  1.394
 58T  C9   O2    single    1.352  0.020  1.352
 58T  O2   C8    single    1.422  0.020  1.422
 58T  C8   C7    single    1.516  0.020  1.516
 58T  C7   O1    single    1.406  0.020  1.406
 58T  O1   C6    single    1.409  0.020  1.409
 58T  C6   C5    single    1.523  0.020  1.523
 58T  C5   O     single    1.423  0.020  1.423
 58T  O    C4    single    1.336  0.020  1.336
 58T  C4   N1    aromatic  1.320  0.020  1.320
 58T  C4   N2    single    1.322  0.020  1.322
 58T  N2   C1    aromatic  1.339  0.020  1.339
 58T  C1   N     single    1.339  0.020  1.339
 58T  N    C     single    1.443  0.020  1.443
 58T  N4   H4    single    0.860  0.020  1.020
 58T  C15  H151  single    0.970  0.020  1.090
 58T  C15  H152  single    0.970  0.020  1.090
 58T  C12  H12   single    0.930  0.020  1.080
 58T  C14  H14   single    0.930  0.020  1.080
 58T  C11  H11   single    0.930  0.020  1.080
 58T  C10  H10   single    0.930  0.020  1.080
 58T  C8   H81C  single    0.970  0.020  1.090
 58T  C8   H82C  single    0.970  0.020  1.090
 58T  C7   H71C  single    0.970  0.020  1.090
 58T  C7   H72C  single    0.970  0.020  1.090
 58T  C6   H61C  single    0.970  0.020  1.090
 58T  C6   H62C  single    0.970  0.020  1.090
 58T  C5   H51C  single    0.970  0.020  1.090
 58T  C5   H52C  single    0.970  0.020  1.090
 58T  N    H     single    0.860  0.020  1.020
 58T  C    HC1   single    0.970  0.020  1.090
 58T  C    HC2   single    0.970  0.020  1.090
 58T  C    HC3   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
 58T  N3    C16  N4    105.74  3.000
 58T  N3    C16  O3    126.31  3.000
 58T  N4    C16  O3    127.96  3.000
 58T  H4    N4   C2    127.32  3.000
 58T  H4    N4   C16   122.62  3.000
 58T  C2    N4   C16   110.00  3.000
 58T  C1    C2   C3    116.83  3.000
 58T  C1    C2   N4    136.42  3.000
 58T  C3    C2   N4    106.74  3.000
 58T  C15   N3   C3    124.90  3.000
 58T  C15   N3   C16   124.87  3.000
 58T  C3    N3   C16   109.58  3.000
 58T  N1    C3   N3    126.26  3.000
 58T  N1    C3   C2    125.83  3.000
 58T  N3    C3   C2    107.91  3.000
 58T  H152  C15  H151  107.51  3.000
 58T  H152  C15  C13   111.09  3.000
 58T  H151  C15  C13   111.11  3.000
 58T  H152  C15  N3    107.34  3.000
 58T  H151  C15  N3    108.58  3.000
 58T  C13   C15  N3    111.05  3.000
 58T  C14   C13  C12   120.04  3.000
 58T  C14   C13  C15   120.08  3.000
 58T  C12   C13  C15   119.79  3.000
 58T  H12   C12  C11   120.10  3.000
 58T  H12   C12  C13   120.28  3.000
 58T  C11   C12  C13   119.63  3.000
 58T  H11   C11  C10   119.42  3.000
 58T  H11   C11  C12   119.93  3.000
 58T  C10   C11  C12   120.65  3.000
 58T  H10   C10  C9    119.63  3.000
 58T  H10   C10  C11   120.49  3.000
 58T  C9    C10  C11   119.87  3.000
 58T  H14   C14  C9    120.59  3.000
 58T  H14   C14  C13   119.21  3.000
 58T  C9    C14  C13   120.15  3.000
 58T  O2    C9   C14   123.93  3.000
 58T  O2    C9   C10   116.38  3.000
 58T  C14   C9   C10   119.65  3.000
 58T  C8    O2   C9    121.03  3.000
 58T  H82C  C8   H81C  107.21  3.000
 58T  H82C  C8   C7    107.30  3.000
 58T  H81C  C8   C7    110.55  3.000
 58T  H82C  C8   O2    106.32  3.000
 58T  H81C  C8   O2    111.45  3.000
 58T  C7    C8   O2    113.63  3.000
 58T  H72C  C7   H71C  106.91  3.000
 58T  H72C  C7   O1    111.47  3.000
 58T  H71C  C7   O1    106.82  3.000
 58T  H72C  C7   C8    109.82  3.000
 58T  H71C  C7   C8    106.44  3.000
 58T  O1    C7   C8    114.90  3.000
 58T  C6    O1   C7    116.92  3.000
 58T  H62C  C6   H61C  107.74  3.000
 58T  H62C  C6   C5    110.18  3.000
 58T  H61C  C6   C5    110.42  3.000
 58T  H62C  C6   O1    112.07  3.000
 58T  H61C  C6   O1    111.01  3.000
 58T  C5    C6   O1    105.45  3.000
 58T  H52C  C5   H51C  108.30  3.000
 58T  H52C  C5   O     105.26  3.000
 58T  H51C  C5   O     110.68  3.000
 58T  H52C  C5   C6    110.41  3.000
 58T  H51C  C5   C6    109.70  3.000
 58T  O     C5   C6    112.35  3.000
 58T  C4    O    C5    118.33  3.000
 58T  N2    C4   N1    127.96  3.000
 58T  N2    C4   O     113.43  3.000
 58T  N1    C4   O     118.61  3.000
 58T  C4    N1   C3    112.48  3.000
 58T  C1    N2   C4    119.04  3.000
 58T  N     C1   N2    118.52  3.000
 58T  N     C1   C2    123.62  3.000
 58T  N2    C1   C2    117.86  3.000
 58T  H     N    C     117.80  3.000
 58T  H     N    C1    118.81  3.000
 58T  C     N    C1    123.24  3.000
 58T  HC3   C    HC2   108.43  3.000
 58T  HC3   C    HC1   108.39  3.000
 58T  HC2   C    HC1   108.16  3.000
 58T  HC3   C    N     108.04  3.000
 58T  HC2   C    N     111.48  3.000
 58T  HC1   C    N     112.24  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
 58T  CONST_01  C4   N1   C3   C2      0.00   0.0  0
 58T  CONST_02  C4   N2   C1   C2      0.00   0.0  0
 58T  CONST_03  N2   C1   C2   C3      0.00   0.0  0
 58T  CONST_04  N2   C4   N1   C3      0.00   0.0  0
 58T  CONST_05  C10  C11  C12  C13     0.00   0.0  0
 58T  CONST_06  C10  C9   C14  C13     0.00   0.0  0
 58T  CONST_07  C9   C14  C13  C12     0.00   0.0  0
 58T  CONST_08  C9   C10  C11  C12     0.00   0.0  0
 58T  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 58T  CONST_10  C14  C9   C10  C11     0.00   0.0  0
 58T  CONST_11  C1   C2   C3   N1      0.00   0.0  0
 58T  CONST_12  C1   N2   C4   N1      0.00   0.0  0
 58T  CONST_13  C3   C2   N4   C16     0.00   0.0  0
 58T  CONST_14  C2   C3   N3   C16     0.00   0.0  0
 58T  CONST_15  C3   N3   C16  N4      0.00   0.0  0
 58T  CONST_16  C15  N3   C16  N4    180.00   0.0  0
 58T  CONST_17  N3   C3   C2   N4      0.00   0.0  0
 58T  CONST_18  N3   C16  N4   C2      0.00   0.0  0
 58T  CONST_19  C15  N3   C3   C2    180.00   0.0  0
 58T  CONST_20  N    C1   C2   N4      0.00   0.0  0
 58T  CONST_21  N    C1   C2   C3    180.00   0.0  0
 58T  CONST_22  N    C1   N2   C4    180.00   0.0  0
 58T  CONST_23  C2   N4   C16  O3    180.00   0.0  0
 58T  CONST_24  C3   N3   C16  O3    180.00   0.0  0
 58T  CONST_25  C15  N3   C16  O3      0.00   0.0  0
 58T  CONST_26  H12  C12  C13  C15     0.00   0.0  0
 58T  CONST_27  H14  C14  C13  C15     0.00   0.0  0
 58T  CONST_28  H11  C11  C12  C13   180.00   0.0  0
 58T  CONST_29  H10  C10  C11  C12   180.00   0.0  0
 58T  CONST_30  H4   N4   C16  N3    180.00   0.0  0
 58T  CONST_31  C    N    C1   C2    180.00   0.0  0
 58T  CONST_32  C    N    C1   N2      0.00   0.0  0
 58T  CONST_33  H    N    C1   C2      0.00   0.0  0
 58T  Var_01    C13  C15  N3   C16    99.75  30.0  1
 58T  Var_02    C12  C13  C15  N3    -71.46  30.0  1
 58T  Var_03    C7   C8   O2   C9   -112.02  30.0  1
 58T  Var_04    O1   C7   C8   O2     78.67  30.0  1
 58T  Var_05    C5   C6   O1   C7   -166.59  30.0  1
 58T  Var_06    O    C5   C6   O1   -168.87  30.0  1
 58T  Var_07    N1   C4   O    C5     -3.89  30.0  1
 58T  Var_08    HC1  C    N    C1    -65.38  30.0  3

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
 58T  plan-1  O3   0.020
 58T  plan-1  C16  0.020
 58T  plan-1  N4   0.020
 58T  plan-1  C2   0.020
 58T  plan-1  N3   0.020
 58T  plan-1  C3   0.020
 58T  plan-1  C15  0.020
 58T  plan-1  O    0.020
 58T  plan-1  C4   0.020
 58T  plan-1  N1   0.020
 58T  plan-1  N2   0.020
 58T  plan-1  C1   0.020
 58T  plan-1  N    0.020
 58T  plan-1  H4   0.020
 58T  plan-2  C15  0.020
 58T  plan-2  C13  0.020
 58T  plan-2  C12  0.020
 58T  plan-2  C11  0.020
 58T  plan-2  C10  0.020
 58T  plan-2  C14  0.020
 58T  plan-2  C9   0.020
 58T  plan-2  O2   0.020
 58T  plan-2  H12  0.020
 58T  plan-2  H14  0.020
 58T  plan-2  H11  0.020
 58T  plan-2  H10  0.020
 58T  plan-3  C1   0.020
 58T  plan-3  N    0.020
 58T  plan-3  C    0.020
 58T  plan-3  H    0.020

