# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:19:37 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(F)ccc3F
#
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
 2PJ  2PJ  'tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate'  ligand  53  29  .  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_2PJ
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
 2PJ  C7   C  CR16  0  -0.261  -6.5277  -0.0579  -1.3450
 2PJ  C6   C  CR16  0  -0.256  -6.2810  -1.4473  -1.3767
 2PJ  C1   C  CH2   0  -0.519  -1.0661  -1.1815   1.9576
 2PJ  C5   C  CR16  0  -0.312  -5.1863  -1.9684  -0.7425
 2PJ  C4   C  CR66  0   0.092  -4.2922  -1.1200  -0.0508
 2PJ  C3   C  CR16  0  -0.249  -3.1475  -1.5983   0.6207
 2PJ  C2   C  CR6   0   0.062  -2.3205  -0.7262   1.2748
 2PJ  C8   C  CR16  0  -0.292  -5.6780   0.7858  -0.6820
 2PJ  C9   C  CR66  0   0.199  -4.5396   0.2743  -0.0185
 2PJ  N10  N  N     0  -0.429  -3.7196   1.1315   0.6354
 2PJ  C11  C  CR16  0  -0.106  -2.6721   0.6456   1.2427
 2PJ  C12  C  CH1   0  -0.330   0.1088  -1.2880   0.9730
 2PJ  C13  C  CR6   0  -0.039   0.4485   0.0481   0.3607
 2PJ  C14  C  CR6   0   0.504   0.3552   0.2872  -1.0017
 2PJ  F15  F  F     0  -0.312  -0.0663  -0.6974  -1.8159
 2PJ  C16  C  CR16  0  -0.393   0.6780   1.5026  -1.5766
 2PJ  C17  C  CR16  0  -0.406   1.1191   2.5393  -0.7707
 2PJ  C18  C  CR6   0   0.534   1.2166   2.3131   0.5883
 2PJ  C19  C  CR16  0  -0.423   0.8899   1.1017   1.1577
 2PJ  F20  F  F     0  -0.319   1.6477   3.3067   1.3846
 2PJ  C21  C  CH2   0  -0.269   1.3303  -1.9177   1.6556
 2PJ  N22  N  NH1   0  -0.657   2.4614  -2.0105   0.7694
 2PJ  C23  C  C     0   0.767   3.4936  -1.1365   0.8016
 2PJ  O24  O  O     0  -0.512   3.6925  -0.3397   1.6947
 2PJ  O25  O  O2    0  -0.504   4.2669  -1.3094  -0.2713
 2PJ  C26  C  CT    0   0.191   5.3767  -0.4274  -0.5801
 2PJ  C27  C  CH3   0  -0.669   6.4605  -0.4914   0.4899
 2PJ  C28  C  CH3   0  -0.660   5.9143  -0.9946  -1.8886
 2PJ  C29  C  CH3   0  -0.670   4.8825   0.9978  -0.8011
 2PJ  H1   H  HCR6  0   0.263  -7.3987   0.3394  -1.8494
 2PJ  H2   H  HCR6  0   0.263  -6.9638  -2.0985  -1.9062
 2PJ  H3   H  HCH2  0   0.256  -0.8117  -0.4992   2.7731
 2PJ  H4   H  HCH2  0   0.267  -1.2294  -2.1623   2.4106
 2PJ  H5   H  HCR6  0   0.261  -4.9909  -3.0338  -0.7645
 2PJ  H6   H  HCR6  0   0.263  -2.9315  -2.6616   0.6127
 2PJ  H7   H  HCR6  0   0.260  -5.8607   1.8525  -0.6507
 2PJ  H8   H  HCR6  0   0.255  -2.0385   1.3595   1.7622
 2PJ  H9   H  HCH1  0   0.271  -0.2020  -1.9708   0.1789
 2PJ  H10  H  HCR6  0   0.286   0.5880   1.6378  -2.6462
 2PJ  H11  H  HCR6  0   0.287   1.3827   3.4986  -1.1951
 2PJ  H12  H  HCR6  0   0.280   0.9919   0.9745   2.2279
 2PJ  H13  H  HCH2  0   0.249   1.6228  -1.3484   2.5368
 2PJ  H14  H  HCH2  0   0.262   1.0587  -2.9175   2.0011
 2PJ  H15  H  HNH1  0   0.393   2.3639  -2.5940  -0.0465
 2PJ  H16  H  HCH3  0   0.234   6.7423  -1.5239   0.7028
 2PJ  H17  H  HCH3  0   0.231   7.3504   0.0236   0.1254
 2PJ  H18  H  HCH3  0   0.245   6.1570  -0.0145   1.4182
 2PJ  H19  H  HCH3  0   0.236   5.1572  -0.9722  -2.6738
 2PJ  H20  H  HCH3  0   0.230   6.7639  -0.4007  -2.2250
 2PJ  H21  H  HCH3  0   0.237   6.2545  -2.0243  -1.7671
 2PJ  H22  H  HCH3  0   0.247   4.5328   1.4653   0.1169
 2PJ  H23  H  HCH3  0   0.232   5.6992   1.6037  -1.1964
 2PJ  H24  H  HCH3  0   0.233   4.0684   1.0212  -1.5276

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
 2PJ  C7   C6   aromatic  1.411  0.020  1.411
 2PJ  C7   C8   aromatic  1.369  0.020  1.369
 2PJ  C6   C5   aromatic  1.368  0.020  1.368
 2PJ  C8   C9   aromatic  1.414  0.020  1.414
 2PJ  C5   C4   aromatic  1.413  0.020  1.413
 2PJ  C9   C4   aromatic  1.416  0.020  1.416
 2PJ  C9   N10  aromatic  1.355  0.020  1.355
 2PJ  C4   C3   aromatic  1.411  0.020  1.411
 2PJ  N10  C11  aromatic  1.305  0.020  1.305
 2PJ  C3   C2   aromatic  1.368  0.020  1.368
 2PJ  C11  C2   aromatic  1.417  0.020  1.417
 2PJ  C2   C1   single    1.499  0.020  1.499
 2PJ  N22  C21  single    1.440  0.020  1.440
 2PJ  N22  C23  single    1.353  0.020  1.353
 2PJ  O24  C23  double    1.213  0.020  1.213
 2PJ  C21  C12  single    1.534  0.020  1.534
 2PJ  C23  O25  single    1.334  0.020  1.334
 2PJ  C12  C1   single    1.537  0.020  1.537
 2PJ  C12  C13  single    1.508  0.020  1.508
 2PJ  O25  C26  single    1.451  0.020  1.451
 2PJ  C29  C26  single    1.525  0.020  1.525
 2PJ  C13  C19  aromatic  1.393  0.020  1.393
 2PJ  C13  C14  aromatic  1.386  0.020  1.386
 2PJ  C19  C18  aromatic  1.378  0.020  1.378
 2PJ  C26  C27  single    1.524  0.020  1.524
 2PJ  C26  C28  single    1.524  0.020  1.524
 2PJ  F15  C14  single    1.345  0.020  1.345
 2PJ  C14  C16  aromatic  1.383  0.020  1.383
 2PJ  C18  F20  single    1.344  0.020  1.344
 2PJ  C18  C17  aromatic  1.381  0.020  1.381
 2PJ  C16  C17  aromatic  1.385  0.020  1.385
 2PJ  C7   H1   single    0.930  0.020  1.080
 2PJ  C6   H2   single    0.930  0.020  1.080
 2PJ  C1   H3   single    0.970  0.020  1.090
 2PJ  C1   H4   single    0.970  0.020  1.090
 2PJ  C5   H5   single    0.930  0.020  1.080
 2PJ  C3   H6   single    0.930  0.020  1.080
 2PJ  C8   H7   single    0.930  0.020  1.080
 2PJ  C11  H8   single    0.930  0.020  1.080
 2PJ  C12  H9   single    0.970  0.020  1.090
 2PJ  C16  H10  single    0.930  0.020  1.080
 2PJ  C17  H11  single    0.930  0.020  1.080
 2PJ  C19  H12  single    0.930  0.020  1.080
 2PJ  C21  H13  single    0.970  0.020  1.090
 2PJ  C21  H14  single    0.970  0.020  1.090
 2PJ  N22  H15  single    0.860  0.020  1.020
 2PJ  C27  H16  single    0.970  0.020  1.090
 2PJ  C27  H17  single    0.970  0.020  1.090
 2PJ  C27  H18  single    0.970  0.020  1.090
 2PJ  C28  H19  single    0.970  0.020  1.090
 2PJ  C28  H20  single    0.970  0.020  1.090
 2PJ  C28  H21  single    0.970  0.020  1.090
 2PJ  C29  H22  single    0.970  0.020  1.090
 2PJ  C29  H23  single    0.970  0.020  1.090
 2PJ  C29  H24  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
 2PJ  H1   C7   C8   119.94  3.000
 2PJ  H1   C7   C6   119.45  3.000
 2PJ  C8   C7   C6   120.60  3.000
 2PJ  H2   C6   C5   120.16  3.000
 2PJ  H2   C6   C7   119.54  3.000
 2PJ  C5   C6   C7   120.29  3.000
 2PJ  H4   C1   H3   106.60  3.000
 2PJ  H4   C1   C12  108.52  3.000
 2PJ  H3   C1   C12  110.08  3.000
 2PJ  H4   C1   C2   109.66  3.000
 2PJ  H3   C1   C2   110.18  3.000
 2PJ  C12  C1   C2   111.66  3.000
 2PJ  H5   C5   C4   119.08  3.000
 2PJ  H5   C5   C6   120.63  3.000
 2PJ  C4   C5   C6   120.29  3.000
 2PJ  C9   C4   C3   117.69  3.000
 2PJ  C3   C4   C5   122.87  3.000
 2PJ  C9   C4   C5   119.44  3.000
 2PJ  H6   C3   C2   120.51  3.000
 2PJ  H6   C3   C4   119.36  3.000
 2PJ  C2   C3   C4   120.13  3.000
 2PJ  C11  C2   C3   117.15  3.000
 2PJ  C11  C2   C1   120.81  3.000
 2PJ  C3   C2   C1   122.00  3.000
 2PJ  H7   C8   C9   118.61  3.000
 2PJ  H7   C8   C7   121.10  3.000
 2PJ  C9   C8   C7   120.29  3.000
 2PJ  N10  C9   C8   119.02  3.000
 2PJ  N10  C9   C4   121.89  3.000
 2PJ  C8   C9   C4   119.09  3.000
 2PJ  C11  N10  C9   118.36  3.000
 2PJ  H8   C11  N10  116.49  3.000
 2PJ  H8   C11  C2   118.72  3.000
 2PJ  N10  C11  C2   124.79  3.000
 2PJ  H9   C12  C21  107.06  3.000
 2PJ  H9   C12  C13  108.82  3.000
 2PJ  C21  C12  C13  111.40  3.000
 2PJ  H9   C12  C1   106.95  3.000
 2PJ  C13  C12  C1   111.77  3.000
 2PJ  C21  C12  C1   110.61  3.000
 2PJ  C19  C13  C14  116.94  3.000
 2PJ  C14  C13  C12  122.45  3.000
 2PJ  C19  C13  C12  120.61  3.000
 2PJ  C16  C14  F15  117.70  3.000
 2PJ  C16  C14  C13  122.99  3.000
 2PJ  F15  C14  C13  119.32  3.000
 2PJ  H10  C16  C17  120.55  3.000
 2PJ  H10  C16  C14  120.09  3.000
 2PJ  C17  C16  C14  119.36  3.000
 2PJ  H11  C17  C18  120.94  3.000
 2PJ  H11  C17  C16  120.87  3.000
 2PJ  C18  C17  C16  118.19  3.000
 2PJ  F20  C18  C19  118.76  3.000
 2PJ  F20  C18  C17  118.98  3.000
 2PJ  C19  C18  C17  122.27  3.000
 2PJ  H12  C19  C18  119.31  3.000
 2PJ  H12  C19  C13  120.44  3.000
 2PJ  C18  C19  C13  120.25  3.000
 2PJ  H14  C21  H13  106.82  3.000
 2PJ  H14  C21  N22  109.33  3.000
 2PJ  H13  C21  N22  108.70  3.000
 2PJ  H14  C21  C12  108.57  3.000
 2PJ  H13  C21  C12  111.05  3.000
 2PJ  N22  C21  C12  112.21  3.000
 2PJ  H15  N22  C23  117.85  3.000
 2PJ  H15  N22  C21  117.35  3.000
 2PJ  C23  N22  C21  122.89  3.000
 2PJ  O25  C23  O24  125.60  3.000
 2PJ  O25  C23  N22  109.85  3.000
 2PJ  O24  C23  N22  124.53  3.000
 2PJ  C26  O25  C23  122.40  3.000
 2PJ  C29  C26  C28  109.74  3.000
 2PJ  C28  C26  C27  109.65  3.000
 2PJ  C29  C26  C27  111.81  3.000
 2PJ  C28  C26  O25  103.08  3.000
 2PJ  C27  C26  O25  111.65  3.000
 2PJ  C29  C26  O25  110.56  3.000
 2PJ  H18  C27  H17  107.82  3.000
 2PJ  H18  C27  H16  108.70  3.000
 2PJ  H17  C27  H16  107.53  3.000
 2PJ  H18  C27  C26  112.49  3.000
 2PJ  H17  C27  C26  109.01  3.000
 2PJ  H16  C27  C26  111.12  3.000
 2PJ  H21  C28  H20  107.79  3.000
 2PJ  H21  C28  H19  108.41  3.000
 2PJ  H20  C28  H19  107.92  3.000
 2PJ  H21  C28  C26  111.44  3.000
 2PJ  H20  C28  C26  109.71  3.000
 2PJ  H19  C28  C26  111.44  3.000
 2PJ  H24  C29  H23  107.78  3.000
 2PJ  H24  C29  H22  108.22  3.000
 2PJ  H23  C29  H22  107.92  3.000
 2PJ  H24  C29  C26  111.00  3.000
 2PJ  H23  C29  C26  109.22  3.000
 2PJ  H22  C29  C26  112.56  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
 2PJ  CONST_01  C4   C5   C6   C7     0.00   0.0  0
 2PJ  CONST_02  C4   C9   C8   C7     0.00   0.0  0
 2PJ  CONST_03  N10  C9   C8   C7   180.00   0.0  0
 2PJ  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 2PJ  CONST_05  C9   C4   C5   C6     0.00   0.0  0
 2PJ  CONST_06  C3   C4   C5   C6   180.00   0.0  0
 2PJ  CONST_07  C8   C7   C6   C5     0.00   0.0  0
 2PJ  CONST_08  C8   C9   C4   C5     0.00   0.0  0
 2PJ  CONST_09  N10  C9   C4   C5   180.00   0.0  0
 2PJ  CONST_10  C2   C3   C4   C5   180.00   0.0  0
 2PJ  CONST_11  C11  N10  C9   C4     0.00   0.0  0
 2PJ  CONST_12  C11  C2   C3   C4     0.00   0.0  0
 2PJ  CONST_13  C8   C9   C4   C3   180.00   0.0  0
 2PJ  CONST_14  N10  C9   C4   C3     0.00   0.0  0
 2PJ  CONST_15  N10  C11  C2   C3     0.00   0.0  0
 2PJ  CONST_16  C9   C4   C3   C2     0.00   0.0  0
 2PJ  CONST_17  C9   N10  C11  C2     0.00   0.0  0
 2PJ  CONST_18  C11  N10  C9   C8   180.00   0.0  0
 2PJ  CONST_19  C17  C18  C19  C13    0.00   0.0  0
 2PJ  CONST_20  C17  C16  C14  C13    0.00   0.0  0
 2PJ  CONST_21  C18  C19  C13  C14    0.00   0.0  0
 2PJ  CONST_22  C18  C17  C16  C14    0.00   0.0  0
 2PJ  CONST_23  C19  C13  C14  C16    0.00   0.0  0
 2PJ  CONST_24  C19  C18  C17  C16    0.00   0.0  0
 2PJ  CONST_25  C4   C3   C2   C1   180.00   0.0  0
 2PJ  CONST_26  N10  C11  C2   C1   180.00   0.0  0
 2PJ  CONST_27  C18  C19  C13  C12  180.00   0.0  0
 2PJ  CONST_28  C16  C14  C13  C12  180.00   0.0  0
 2PJ  CONST_29  F20  C18  C19  C13  180.00   0.0  0
 2PJ  CONST_30  C19  C13  C14  F15  180.00   0.0  0
 2PJ  CONST_31  C17  C16  C14  F15  180.00   0.0  0
 2PJ  CONST_32  F20  C18  C17  C16  180.00   0.0  0
 2PJ  CONST_33  H5   C5   C6   C7   180.00   0.0  0
 2PJ  CONST_34  H7   C8   C7   C6   180.00   0.0  0
 2PJ  CONST_35  H1   C7   C6   C5   180.00   0.0  0
 2PJ  CONST_36  H6   C3   C4   C5     0.00   0.0  0
 2PJ  CONST_37  H2   C6   C5   C4   180.00   0.0  0
 2PJ  CONST_38  H8   C11  C2   C3   180.00   0.0  0
 2PJ  CONST_39  H10  C16  C14  C13  180.00   0.0  0
 2PJ  CONST_40  H12  C19  C13  C14  180.00   0.0  0
 2PJ  CONST_41  H11  C17  C16  C14  180.00   0.0  0
 2PJ  Var_01    C12  C1   C2   C3    83.88  30.0  2
 2PJ  Var_02    C23  N22  C21  C12  100.94  30.0  1
 2PJ  Var_03    O24  C23  N22  C21   12.87  30.0  2
 2PJ  Var_04    C29  C26  O25  C23  -61.21  30.0  3
 2PJ  Var_05    H22  C29  C26  O25   69.77  30.0  3
 2PJ  Var_06    H16  C27  C26  O25   50.44  30.0  3
 2PJ  Var_07    H19  C28  C26  O25   60.39  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
 2PJ  chir_01  C12  C21  C1  C13  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
 2PJ  plan-1  C12  0.020
 2PJ  plan-1  C13  0.020
 2PJ  plan-1  C14  0.020
 2PJ  plan-1  F15  0.020
 2PJ  plan-1  C16  0.020
 2PJ  plan-1  C17  0.020
 2PJ  plan-1  C18  0.020
 2PJ  plan-1  C19  0.020
 2PJ  plan-1  F20  0.020
 2PJ  plan-1  H10  0.020
 2PJ  plan-1  H11  0.020
 2PJ  plan-1  H12  0.020
 2PJ  plan-2  C7   0.020
 2PJ  plan-2  C6   0.020
 2PJ  plan-2  C1   0.020
 2PJ  plan-2  C5   0.020
 2PJ  plan-2  C4   0.020
 2PJ  plan-2  C3   0.020
 2PJ  plan-2  C2   0.020
 2PJ  plan-2  C8   0.020
 2PJ  plan-2  C9   0.020
 2PJ  plan-2  N10  0.020
 2PJ  plan-2  C11  0.020
 2PJ  plan-2  H1   0.020
 2PJ  plan-2  H2   0.020
 2PJ  plan-2  H5   0.020
 2PJ  plan-2  H6   0.020
 2PJ  plan-2  H7   0.020
 2PJ  plan-2  H8   0.020
 2PJ  plan-3  N22  0.020
 2PJ  plan-3  C23  0.020
 2PJ  plan-3  O24  0.020
 2PJ  plan-3  O25  0.020

