# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:38:10 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c2CCN(Cc3occc3)c4cc(C(N)=O)c(Cl)cc4n2c5CC(C)(C)CC(=O)c15
#
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
 40Z  40Z  2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide  ligand  58  32  .  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_40Z
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
 40Z  N1   N   NT    0  -0.520   0.2011   2.3449  -1.0309
 40Z  C4   C   CR5   0  -0.143   2.6228  -1.4502  -0.9593
 40Z  C5   C   C     0   0.317   3.7093  -2.2700  -0.4674
 40Z  C6   C   CH2   0  -0.541   3.5390  -2.7879   0.9459
 40Z  C7   C   CT    0  -0.132   2.0923  -3.0784   1.3667
 40Z  C8   C   CH2   0  -0.485   1.2289  -1.8271   1.1353
 40Z  C10  C   CH3   0  -0.644   2.0609  -3.4263   2.8527
 40Z  C13  C   CR6   0  -0.094  -2.8346  -0.2696   0.2260
 40Z  C15  C   CR16  0  -0.314  -2.0539   1.9333  -0.2556
 40Z  C17  C   CH2   0  -0.288   0.5033   2.2916  -2.4560
 40Z  C20  C   CR5   0   0.361   0.9102   2.7501   1.2560
 40Z  C21  C   CR15  0  -0.378   1.0992   2.0842   2.4205
 40Z  C22  C   CR15  0  -0.332   0.4204   2.8330   3.4303
 40Z  CL   CL  CL    0  -0.102  -4.0778  -1.3802   0.6800
 40Z  C12  C   CR16  0  -0.259  -1.6111  -0.7916  -0.1568
 40Z  C14  C   CR6   0   0.025  -3.0788   1.0987   0.1769
 40Z  N2   N   NH2   0  -0.787  -4.9317   2.5439  -0.2428
 40Z  O2   O   O     0  -0.461  -4.8508   1.4298   1.7235
 40Z  C16  C   CR6   0   0.298  -0.8053   1.4454  -0.6095
 40Z  C19  C   CH2   0  -0.390   1.3470   2.4697  -0.1338
 40Z  O1   O   O     0  -0.407   0.1633   3.8537   1.4784
 40Z  C23  C   CR15  0  -0.010  -0.1305   3.8922   2.7947
 40Z  C18  C   CH2   0  -0.579   0.6077   0.8719  -3.0411
 40Z  C2   C   CR5   0   0.293   1.2924  -0.0734  -2.1218
 40Z  C11  C   CR6   0   0.326  -0.5921   0.0646  -0.5478
 40Z  N    N   NR5   0  -0.649   0.6621  -0.4459  -0.9344
 40Z  C3   C   CR5   0   0.356   1.4704  -1.2739  -0.2236
 40Z  C9   C   CH3   0  -0.636   1.5332  -4.2579   0.5670
 40Z  O    O   O     0  -0.431   4.7215  -2.4973  -1.1111
 40Z  C1   C   CR5   0  -0.017   2.5075  -0.6905  -2.1710
 40Z  C    C   CH3   0  -0.743   3.5235  -0.5862  -3.2573
 40Z  H1   H   HCH2  0   0.258   4.1592  -3.6779   1.0744
 40Z  H2   H   HCH2  0   0.269   3.9573  -2.0182   1.6081
 40Z  H3   H   HCH2  0   0.266   0.1803  -2.0720   1.3113
 40Z  H4   H   HCH2  0   0.265   1.4827  -1.0649   1.8820
 40Z  H5   H   HCH3  0   0.233   1.0400  -3.6295   3.1832
 40Z  H6   H   HCH3  0   0.234   2.6609  -4.3139   3.0621
 40Z  H7   H   HCH3  0   0.228   2.4530  -2.6094   3.4618
 40Z  H8   H   HCR6  0   0.274  -2.2093   3.0038  -0.2953
 40Z  H9   H   HCH2  0   0.249  -0.2635   2.8390  -3.0108
 40Z  H10  H   HCH2  0   0.247   1.4432   2.8233  -2.6103
 40Z  H11  H   HCR5  0   0.257   1.6569   1.1700   2.5452
 40Z  H12  H   HCR5  0   0.262   0.3510   2.6076   4.4819
 40Z  H13  H   HCR6  0   0.301  -1.4622  -1.8627  -0.1740
 40Z  H14  H   HNH2  0   0.417  -4.5627   2.6708  -1.1696
 40Z  H15  H   HNH2  0   0.410  -5.7959   3.0117  -0.0195
 40Z  H16  H   HCH2  0   0.242   2.0036   1.5910  -0.1022
 40Z  H17  H   HCH2  0   0.270   1.9583   3.2936  -0.5133
 40Z  H18  H   HCR5  0   0.276  -0.7303   4.7216   3.1330
 40Z  H19  H   HCH2  0   0.262  -0.3932   0.4986  -3.2784
 40Z  H20  H   HCH2  0   0.274   1.1413   0.9180  -3.9907
 40Z  H21  H   HCH3  0   0.233   1.5133  -4.0652  -0.5069
 40Z  H22  H   HCH3  0   0.232   2.1364  -5.1529   0.7301
 40Z  H23  H   HCH3  0   0.231   0.5119  -4.4835   0.8804
 40Z  H24  H   HCH3  0   0.239   3.7674  -1.5636  -3.6736
 40Z  H25  H   HCH3  0   0.233   3.1710   0.0428  -4.0742
 40Z  H26  H   HCH3  0   0.239   4.4567  -0.1560  -2.8917
 40Z  C24  C   C     0   0.463  -4.3783   1.6948   0.6315

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
 40Z  C23  O1   aromatic  1.349  0.020  1.349
 40Z  C23  C22  aromatic  1.352  0.020  1.352
 40Z  O1   C20  aromatic  1.351  0.020  1.351
 40Z  C22  C21  aromatic  1.429  0.020  1.429
 40Z  C20  C21  aromatic  1.355  0.020  1.355
 40Z  C20  C19  single    1.484  0.020  1.484
 40Z  C9   C7   single    1.531  0.020  1.531
 40Z  C19  N1   single    1.461  0.020  1.461
 40Z  O2   C24  double    1.219  0.020  1.219
 40Z  C10  C7   single    1.527  0.020  1.527
 40Z  C7   C8   single    1.538  0.020  1.538
 40Z  C7   C6   single    1.534  0.020  1.534
 40Z  N1   C16  single    1.414  0.020  1.414
 40Z  N1   C17  single    1.458  0.020  1.458
 40Z  C15  C16  aromatic  1.386  0.020  1.386
 40Z  C15  C14  aromatic  1.391  0.020  1.391
 40Z  C16  C11  aromatic  1.398  0.020  1.398
 40Z  C8   C3   single    1.487  0.020  1.487
 40Z  C24  C14  single    1.500  0.020  1.500
 40Z  C24  N2   single    1.338  0.020  1.338
 40Z  C6   C5   single    1.515  0.020  1.515
 40Z  C17  C18  single    1.539  0.020  1.539
 40Z  C14  C13  aromatic  1.391  0.020  1.391
 40Z  C3   N    aromatic  1.358  0.020  1.358
 40Z  C3   C4   aromatic  1.379  0.020  1.379
 40Z  C11  N    aromatic  1.408  0.020  1.408
 40Z  C11  C12  aromatic  1.387  0.020  1.387
 40Z  C5   O    double    1.221  0.020  1.221
 40Z  C5   C4   single    1.447  0.020  1.447
 40Z  N    C2   aromatic  1.395  0.020  1.395
 40Z  C4   C1   aromatic  1.435  0.020  1.435
 40Z  C13  C12  aromatic  1.384  0.020  1.384
 40Z  C13  CL   single    1.728  0.020  1.728
 40Z  C2   C1   aromatic  1.364  0.020  1.364
 40Z  C2   C18  single    1.486  0.020  1.486
 40Z  C1   C    single    1.491  0.020  1.491
 40Z  C6   H1   single    0.970  0.020  1.090
 40Z  C6   H2   single    0.970  0.020  1.090
 40Z  C8   H3   single    0.970  0.020  1.090
 40Z  C8   H4   single    0.970  0.020  1.090
 40Z  C10  H5   single    0.970  0.020  1.090
 40Z  C10  H6   single    0.970  0.020  1.090
 40Z  C10  H7   single    0.970  0.020  1.090
 40Z  C15  H8   single    0.930  0.020  1.080
 40Z  C17  H9   single    0.970  0.020  1.090
 40Z  C17  H10  single    0.970  0.020  1.090
 40Z  C21  H11  single    0.930  0.020  1.080
 40Z  C22  H12  single    0.930  0.020  1.080
 40Z  C12  H13  single    0.930  0.020  1.080
 40Z  N2   H14  single    0.860  0.020  1.020
 40Z  N2   H15  single    0.860  0.020  1.020
 40Z  C19  H16  single    0.970  0.020  1.090
 40Z  C19  H17  single    0.970  0.020  1.090
 40Z  C23  H18  single    0.930  0.020  1.080
 40Z  C18  H19  single    0.970  0.020  1.090
 40Z  C18  H20  single    0.970  0.020  1.090
 40Z  C9   H21  single    0.970  0.020  1.090
 40Z  C9   H22  single    0.970  0.020  1.090
 40Z  C9   H23  single    0.970  0.020  1.090
 40Z  C    H24  single    0.970  0.020  1.090
 40Z  C    H25  single    0.970  0.020  1.090
 40Z  C    H26  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
 40Z  C19  N1   C16  115.45  3.000
 40Z  C16  N1   C17  114.56  3.000
 40Z  C19  N1   C17  116.16  3.000
 40Z  C1   C4   C3   108.41  3.000
 40Z  C1   C4   C5   130.34  3.000
 40Z  C3   C4   C5   121.24  3.000
 40Z  O    C5   C6   121.43  3.000
 40Z  O    C5   C4   123.28  3.000
 40Z  C6   C5   C4   115.24  3.000
 40Z  H2   C6   H1   106.49  3.000
 40Z  H2   C6   C7   109.05  3.000
 40Z  H1   C6   C7   110.41  3.000
 40Z  H2   C6   C5   106.27  3.000
 40Z  H1   C6   C5   108.94  3.000
 40Z  C7   C6   C5   115.25  3.000
 40Z  C9   C7   C10  108.99  3.000
 40Z  C10  C7   C8   108.69  3.000
 40Z  C9   C7   C8   110.08  3.000
 40Z  C8   C7   C6   109.51  3.000
 40Z  C10  C7   C6   109.24  3.000
 40Z  C9   C7   C6   110.30  3.000
 40Z  H4   C8   H3   105.58  3.000
 40Z  H4   C8   C3   109.03  3.000
 40Z  H3   C8   C3   112.76  3.000
 40Z  H4   C8   C7   109.46  3.000
 40Z  H3   C8   C7   109.43  3.000
 40Z  C3   C8   C7   110.43  3.000
 40Z  H7   C10  H6   107.70  3.000
 40Z  H7   C10  H5   107.82  3.000
 40Z  H6   C10  H5   107.73  3.000
 40Z  H7   C10  C7   111.41  3.000
 40Z  H6   C10  C7   111.15  3.000
 40Z  H5   C10  C7   110.87  3.000
 40Z  C14  C13  C12  121.09  3.000
 40Z  C12  C13  CL   117.79  3.000
 40Z  C14  C13  CL   121.02  3.000
 40Z  H8   C15  C16  117.91  3.000
 40Z  H8   C15  C14  119.94  3.000
 40Z  C16  C15  C14  122.13  3.000
 40Z  H10  C17  H9   106.76  3.000
 40Z  H10  C17  C18  109.72  3.000
 40Z  H9   C17  C18  108.45  3.000
 40Z  H10  C17  N1   107.40  3.000
 40Z  H9   C17  N1   109.41  3.000
 40Z  C18  C17  N1   114.80  3.000
 40Z  O1   C20  C19  118.12  3.000
 40Z  C19  C20  C21  132.17  3.000
 40Z  O1   C20  C21  109.70  3.000
 40Z  H11  C21  C22  127.48  3.000
 40Z  H11  C21  C20  126.04  3.000
 40Z  C22  C21  C20  106.48  3.000
 40Z  H12  C22  C23  126.59  3.000
 40Z  H12  C22  C21  127.63  3.000
 40Z  C23  C22  C21  105.78  3.000
 40Z  H13  C12  C11  120.37  3.000
 40Z  H13  C12  C13  119.97  3.000
 40Z  C11  C12  C13  119.64  3.000
 40Z  C24  C14  C15  119.61  3.000
 40Z  C24  C14  C13  122.16  3.000
 40Z  C15  C14  C13  118.17  3.000
 40Z  H15  N2   H14  117.41  3.000
 40Z  H15  N2   C24  120.28  3.000
 40Z  H14  N2   C24  122.03  3.000
 40Z  C11  C16  C15  118.26  3.000
 40Z  C11  C16  N1   122.19  3.000
 40Z  C15  C16  N1   119.54  3.000
 40Z  H17  C19  H16  106.18  3.000
 40Z  H17  C19  C20  110.32  3.000
 40Z  H16  C19  C20  107.48  3.000
 40Z  H17  C19  N1   106.84  3.000
 40Z  H16  C19  N1   114.75  3.000
 40Z  C20  C19  N1   111.13  3.000
 40Z  C23  O1   C20  107.72  3.000
 40Z  H18  C23  O1   116.70  3.000
 40Z  H18  C23  C22  132.98  3.000
 40Z  O1   C23  C22  110.33  3.000
 40Z  H20  C18  H19  105.86  3.000
 40Z  H20  C18  C2   109.89  3.000
 40Z  H19  C18  C2   109.79  3.000
 40Z  H20  C18  C17  108.99  3.000
 40Z  H19  C18  C17  109.58  3.000
 40Z  C2   C18  C17  112.51  3.000
 40Z  C1   C2   N    108.21  3.000
 40Z  C1   C2   C18  132.55  3.000
 40Z  N    C2   C18  119.23  3.000
 40Z  N    C11  C16  118.79  3.000
 40Z  N    C11  C12  120.52  3.000
 40Z  C16  C11  C12  120.65  3.000
 40Z  C3   N    C11  127.40  3.000
 40Z  C11  N    C2   122.63  3.000
 40Z  C3   N    C2   109.85  3.000
 40Z  N    C3   C8   127.49  3.000
 40Z  N    C3   C4   107.23  3.000
 40Z  C8   C3   C4   125.16  3.000
 40Z  H23  C9   H22  107.73  3.000
 40Z  H23  C9   H21  107.58  3.000
 40Z  H22  C9   H21  107.57  3.000
 40Z  H23  C9   C7   110.54  3.000
 40Z  H22  C9   C7   110.60  3.000
 40Z  H21  C9   C7   112.63  3.000
 40Z  C    C1   C2   127.00  3.000
 40Z  C    C1   C4   126.70  3.000
 40Z  C2   C1   C4   106.31  3.000
 40Z  H26  C    H25  107.48  3.000
 40Z  H26  C    H24  106.87  3.000
 40Z  H25  C    H24  107.68  3.000
 40Z  H26  C    C1   111.49  3.000
 40Z  H25  C    C1   111.48  3.000
 40Z  H24  C    C1   111.59  3.000
 40Z  O2   C24  N2   124.25  3.000
 40Z  N2   C24  C14  114.35  3.000
 40Z  O2   C24  C14  121.39  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
 40Z  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 40Z  CONST_02  C12  C13  C14  C15    0.00   0.0  0
 40Z  CONST_03  C22  C23  O1   C20    0.00   0.0  0
 40Z  CONST_04  C23  C22  C21  C20    0.00   0.0  0
 40Z  CONST_05  O1   C23  C22  C21    0.00   0.0  0
 40Z  CONST_06  C23  O1   C20  C21    0.00   0.0  0
 40Z  CONST_07  O1   C20  C21  C22    0.00   0.0  0
 40Z  CONST_08  C11  C12  C13  C14    0.00   0.0  0
 40Z  CONST_09  C3   C4   C1   C2     0.00   0.0  0
 40Z  CONST_10  C1   C4   C3   N      0.00   0.0  0
 40Z  CONST_11  C    C1   C4   C5     0.00   0.0  0
 40Z  CONST_12  CL   C13  C14  C15  180.00   0.0  0
 40Z  CONST_13  C19  C20  C21  C22  180.00   0.0  0
 40Z  CONST_14  C16  C15  C14  C24  180.00   0.0  0
 40Z  CONST_15  C12  C13  C14  C24  180.00   0.0  0
 40Z  CONST_16  C11  C12  C13  CL   180.00   0.0  0
 40Z  CONST_17  C23  O1   C20  C19  180.00   0.0  0
 40Z  CONST_18  C    C1   C4   C3   180.00   0.0  0
 40Z  CONST_19  H8   C15  C14  C13  180.00   0.0  0
 40Z  CONST_20  H18  C23  O1   C20  180.00   0.0  0
 40Z  CONST_21  H12  C22  C21  C20  180.00   0.0  0
 40Z  CONST_22  H13  C12  C13  C14  180.00   0.0  0
 40Z  CONST_23  H11  C21  C20  O1   180.00   0.0  0
 40Z  CONST_24  H14  N2   C24  C14    0.00   0.0  0
 40Z  CONST_25  H15  N2   C24  C14  180.00   0.0  0
 40Z  Var_01    C7   C8   C3   C4   -25.03  30.0  1
 40Z  Var_02    C7   C6   C5   C4    32.59  30.0  1
 40Z  Var_03    C8   C7   C6   C5   -54.26  30.0  1
 40Z  Var_04    C3   C8   C7   C6    48.02  30.0  1
 40Z  Var_05    C3   C4   C5   C6    -5.88  30.0  1
 40Z  Var_06    O1   C20  C19  N1   -58.26  30.0  1
 40Z  Var_07    O2   C24  C14  C13   51.01  30.0  2
 40Z  Var_08    H24  C    C1   C4    58.45  30.0  2
 40Z  Var_09    H21  C9   C7   C6   -61.00  30.0  3
 40Z  Var_10    H5   C10  C7   C6   179.48  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
 40Z  plan-1  C20  0.020
 40Z  plan-1  C21  0.020
 40Z  plan-1  C22  0.020
 40Z  plan-1  C19  0.020
 40Z  plan-1  O1   0.020
 40Z  plan-1  C23  0.020
 40Z  plan-1  H11  0.020
 40Z  plan-1  H12  0.020
 40Z  plan-1  H18  0.020
 40Z  plan-2  C4   0.020
 40Z  plan-2  C5   0.020
 40Z  plan-2  C8   0.020
 40Z  plan-2  C18  0.020
 40Z  plan-2  C2   0.020
 40Z  plan-2  C11  0.020
 40Z  plan-2  N    0.020
 40Z  plan-2  C3   0.020
 40Z  plan-2  C1   0.020
 40Z  plan-2  C    0.020
 40Z  plan-3  N1   0.020
 40Z  plan-3  C13  0.020
 40Z  plan-3  C15  0.020
 40Z  plan-3  CL   0.020
 40Z  plan-3  C12  0.020
 40Z  plan-3  C14  0.020
 40Z  plan-3  C16  0.020
 40Z  plan-3  C11  0.020
 40Z  plan-3  N    0.020
 40Z  plan-3  H8   0.020
 40Z  plan-3  H13  0.020
 40Z  plan-3  C24  0.020
 40Z  plan-4  C14  0.020
 40Z  plan-4  N2   0.020
 40Z  plan-4  O2   0.020
 40Z  plan-4  H14  0.020
 40Z  plan-4  H15  0.020
 40Z  plan-4  C24  0.020
 40Z  plan-5  C4   0.020
 40Z  plan-5  C5   0.020
 40Z  plan-5  C6   0.020
 40Z  plan-5  O    0.020

