# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 16:18:50 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
#
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
 LEK  LEK  1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine  ligand  42  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LEK
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
 LEK  C4   C  CR16  0  -0.323  -4.2600  -1.2723  -0.4366
 LEK  C5   C  CR6   0   0.071  -4.2792   0.1263  -0.3385
 LEK  C6   C  CH2   0  -0.320  -5.5887   0.8710  -0.3635
 LEK  N1   N  NH1   0  -0.585  -5.6716   1.8524   0.6998
 LEK  C7   C  CH3   0  -0.519  -6.9048   2.6111   0.6583
 LEK  C8   C  CR16  0  -0.415  -3.0783   0.8148  -0.2316
 LEK  N2   N  N     0  -0.383   4.4621  -0.5962   0.0472
 LEK  C9   C  CR56  0   0.095  -1.8797   0.1093  -0.2351
 LEK  C10  C  CR56  0   0.047  -0.4978   0.4961  -0.1425
 LEK  C11  C  CR16  0  -0.350   0.1619   1.7159  -0.0163
 LEK  C12  C  CR16  0  -0.349   1.5407   1.7347   0.0481
 LEK  C13  C  CR6   0   0.049   2.2908   0.5450  -0.0113
 LEK  C14  C  CR5   0   0.360   3.7582   0.5804   0.0513
 LEK  C15  C  CR15  0  -0.584   4.5433   1.6978   0.1091
 LEK  C3   C  CR16  0  -0.310  -3.0817  -2.0014  -0.4443
 LEK  C2   C  CR56  0   0.337  -1.8875  -1.2963  -0.3481
 LEK  C18  C  CR56  0   0.396   0.2568  -0.6925  -0.2031
 LEK  N    N  NR5   0  -0.630  -0.5938  -1.7618  -0.3446
 LEK  C1   C  CH2   0  -0.336  -0.2099  -3.1556  -0.3462
 LEK  C    C  CH3   0  -0.661  -0.2531  -3.7852   1.0374
 LEK  C17  C  CR16  0  -0.385   1.6446  -0.6813  -0.1335
 LEK  C16  C  CR15  0  -0.223   5.7346  -0.3905   0.1011
 LEK  S    S  S2    0   0.235   6.1942   1.2623   0.1611
 LEK  H1   H  HCR6  0   0.248  -5.2010  -1.8054  -0.5059
 LEK  H2   H  HCH2  0   0.232  -5.6848   1.4068  -1.3147
 LEK  H3   H  HCH2  0   0.209  -6.4186   0.1473  -0.3442
 LEK  H4   H  HNH1  0   0.343  -5.6008   1.3770   1.5908
 LEK  H6   H  HCH3  0   0.233  -6.9493   3.2894   1.5098
 LEK  H7   H  HCH3  0   0.222  -6.9339   3.2159  -0.2503
 LEK  H8   H  HCH3  0   0.193  -7.8156   1.9956   0.6698
 LEK  H9   H  HCR6  0   0.237  -3.0808   1.8947  -0.1421
 LEK  H10  H  HCR6  0   0.248  -0.3948   2.6432   0.0343
 LEK  H11  H  HCR6  0   0.246   2.0438   2.6867   0.1528
 LEK  H12  H  HCR5  0   0.307   4.2487   2.7347   0.1198
 LEK  H13  H  HCR6  0   0.262  -3.1052  -3.0812  -0.5126
 LEK  H14  H  HCH2  0   0.262  -0.8705  -3.6908  -1.0297
 LEK  H15  H  HCH2  0   0.266   0.7918  -3.2313  -0.7692
 LEK  H16  H  HCH3  0   0.233   0.4199  -3.2747   1.7264
 LEK  H17  H  HCH3  0   0.233  -1.2592  -3.7526   1.4563
 LEK  H18  H  HCH3  0   0.239   0.0519  -4.8299   0.9793
 LEK  H19  H  HCR6  0   0.264   2.2224  -1.5949  -0.1756
 LEK  H20  H  HCR5  0   0.302   6.4754  -1.1774   0.1096

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
 LEK  S    C15  aromatic  1.708  0.020  1.708
 LEK  S    C16  aromatic  1.717  0.020  1.717
 LEK  C15  C14  aromatic  1.367  0.020  1.367
 LEK  C16  N2   aromatic  1.290  0.020  1.290
 LEK  C14  N2   aromatic  1.371  0.020  1.371
 LEK  C14  C13  single    1.469  0.020  1.469
 LEK  C12  C13  aromatic  1.408  0.020  1.408
 LEK  C12  C11  aromatic  1.380  0.020  1.380
 LEK  C13  C17  aromatic  1.392  0.020  1.392
 LEK  C11  C10  aromatic  1.392  0.020  1.392
 LEK  C17  C18  aromatic  1.390  0.020  1.390
 LEK  C10  C18  aromatic  1.409  0.020  1.409
 LEK  C10  C9   aromatic  1.438  0.020  1.438
 LEK  C18  N    aromatic  1.374  0.020  1.374
 LEK  C9   C8   aromatic  1.391  0.020  1.391
 LEK  C9   C2   aromatic  1.410  0.020  1.410
 LEK  C8   C5   aromatic  1.388  0.020  1.388
 LEK  N    C2   aromatic  1.375  0.020  1.375
 LEK  N    C1   single    1.446  0.020  1.446
 LEK  C2   C3   aromatic  1.390  0.020  1.390
 LEK  C1   C    single    1.521  0.020  1.521
 LEK  C5   C6   single    1.507  0.020  1.507
 LEK  C5   C4   aromatic  1.402  0.020  1.402
 LEK  C6   N1   single    1.449  0.020  1.449
 LEK  N1   C7   single    1.448  0.020  1.448
 LEK  C3   C4   aromatic  1.386  0.020  1.386
 LEK  C4   H1   single    0.930  0.020  1.080
 LEK  C6   H2   single    0.970  0.020  1.090
 LEK  C6   H3   single    0.970  0.020  1.090
 LEK  N1   H4   single    0.890  0.020  1.040
 LEK  C7   H6   single    0.970  0.020  1.090
 LEK  C7   H7   single    0.970  0.020  1.090
 LEK  C7   H8   single    0.970  0.020  1.090
 LEK  C8   H9   single    0.930  0.020  1.080
 LEK  C11  H10  single    0.930  0.020  1.080
 LEK  C12  H11  single    0.930  0.020  1.080
 LEK  C15  H12  single    0.930  0.020  1.080
 LEK  C3   H13  single    0.930  0.020  1.080
 LEK  C1   H14  single    0.970  0.020  1.090
 LEK  C1   H15  single    0.970  0.020  1.090
 LEK  C    H16  single    0.970  0.020  1.090
 LEK  C    H17  single    0.970  0.020  1.090
 LEK  C    H18  single    0.970  0.020  1.090
 LEK  C17  H19  single    0.930  0.020  1.080
 LEK  C16  H20  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
 LEK  H1   C4   C3   118.63  3.000
 LEK  H1   C4   C5   118.90  3.000
 LEK  C3   C4   C5   122.47  3.000
 LEK  C8   C5   C6   120.53  3.000
 LEK  C6   C5   C4   120.25  3.000
 LEK  C8   C5   C4   119.22  3.000
 LEK  H3   C6   H2   105.69  3.000
 LEK  H3   C6   N1   112.90  3.000
 LEK  H2   C6   N1   107.50  3.000
 LEK  H3   C6   C5   109.26  3.000
 LEK  H2   C6   C5   109.40  3.000
 LEK  N1   C6   C5   111.86  3.000
 LEK  H4   N1   C7   109.31  3.000
 LEK  H4   N1   C6   108.89  3.000
 LEK  C7   N1   C6   112.48  3.000
 LEK  H8   C7   H7   107.26  3.000
 LEK  H8   C7   H6   107.85  3.000
 LEK  H7   C7   H6   107.73  3.000
 LEK  H8   C7   N1   114.32  3.000
 LEK  H7   C7   N1   109.67  3.000
 LEK  H6   C7   N1   109.78  3.000
 LEK  H9   C8   C9   120.51  3.000
 LEK  H9   C8   C5   119.91  3.000
 LEK  C9   C8   C5   119.58  3.000
 LEK  C16  N2   C14  111.68  3.000
 LEK  C2   C9   C10  106.18  3.000
 LEK  C2   C9   C8   120.07  3.000
 LEK  C10  C9   C8   133.76  3.000
 LEK  C18  C10  C11  119.28  3.000
 LEK  C18  C10  C9   106.55  3.000
 LEK  C11  C10  C9   134.17  3.000
 LEK  H10  C11  C12  119.98  3.000
 LEK  H10  C11  C10  120.72  3.000
 LEK  C12  C11  C10  119.30  3.000
 LEK  H11  C12  C13  120.00  3.000
 LEK  H11  C12  C11  118.75  3.000
 LEK  C13  C12  C11  121.25  3.000
 LEK  C17  C13  C14  119.26  3.000
 LEK  C17  C13  C12  120.07  3.000
 LEK  C14  C13  C12  120.67  3.000
 LEK  C15  C14  C13  126.53  3.000
 LEK  C13  C14  N2   119.47  3.000
 LEK  C15  C14  N2   114.00  3.000
 LEK  H12  C15  S    120.60  3.000
 LEK  H12  C15  C14  129.03  3.000
 LEK  S    C15  C14  110.37  3.000
 LEK  H13  C3   C2   121.94  3.000
 LEK  H13  C3   C4   120.46  3.000
 LEK  C2   C3   C4   117.60  3.000
 LEK  N    C2   C3   129.55  3.000
 LEK  C3   C2   C9   121.05  3.000
 LEK  N    C2   C9   109.40  3.000
 LEK  C17  C18  N    129.04  3.000
 LEK  N    C18  C10  109.23  3.000
 LEK  C17  C18  C10  121.72  3.000
 LEK  C1   N    C18  125.88  3.000
 LEK  C1   N    C2   125.19  3.000
 LEK  C18  N    C2   108.62  3.000
 LEK  H15  C1   H14  106.22  3.000
 LEK  H15  C1   C    110.52  3.000
 LEK  H14  C1   C    110.47  3.000
 LEK  H15  C1   N    108.15  3.000
 LEK  H14  C1   N    108.23  3.000
 LEK  C    C1   N    112.99  3.000
 LEK  H18  C    H17  107.90  3.000
 LEK  H18  C    H16  108.04  3.000
 LEK  H17  C    H16  108.24  3.000
 LEK  H18  C    C1   109.90  3.000
 LEK  H17  C    C1   111.31  3.000
 LEK  H16  C    C1   111.32  3.000
 LEK  H19  C17  C18  121.64  3.000
 LEK  H19  C17  C13  119.98  3.000
 LEK  C18  C17  C13  118.38  3.000
 LEK  H20  C16  S    121.14  3.000
 LEK  H20  C16  N2   124.08  3.000
 LEK  S    C16  N2   114.78  3.000
 LEK  C16  S    C15   89.18  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
 LEK  CONST_01  C9   C8   C5   C4     0.00   0.0  0
 LEK  CONST_02  C9   C2   C3   C4     0.00   0.0  0
 LEK  CONST_03  N    C2   C3   C4   180.00   0.0  0
 LEK  CONST_04  C10  C9   C8   C5   180.00   0.0  0
 LEK  CONST_05  C2   C9   C8   C5     0.00   0.0  0
 LEK  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 LEK  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 LEK  CONST_08  C18  C10  C9   C8   180.00   0.0  0
 LEK  CONST_09  N    C2   C9   C8   180.00   0.0  0
 LEK  CONST_10  C3   C2   C9   C8     0.00   0.0  0
 LEK  CONST_11  C3   C4   C5   C8     0.00   0.0  0
 LEK  CONST_12  C15  S    C16  N2     0.00   0.0  0
 LEK  CONST_13  S    C15  C14  N2     0.00   0.0  0
 LEK  CONST_14  C12  C13  C14  N2   180.00   0.0  0
 LEK  CONST_15  C17  C13  C14  N2     0.00   0.0  0
 LEK  CONST_16  C12  C11  C10  C9   180.00   0.0  0
 LEK  CONST_17  C17  C18  C10  C9   180.00   0.0  0
 LEK  CONST_18  N    C18  C10  C9     0.00   0.0  0
 LEK  CONST_19  C18  N    C2   C9     0.00   0.0  0
 LEK  CONST_20  C13  C12  C11  C10    0.00   0.0  0
 LEK  CONST_21  C13  C17  C18  C10    0.00   0.0  0
 LEK  CONST_22  C2   N    C18  C10    0.00   0.0  0
 LEK  CONST_23  N    C2   C9   C10    0.00   0.0  0
 LEK  CONST_24  C3   C2   C9   C10  180.00   0.0  0
 LEK  CONST_25  C14  C13  C12  C11  180.00   0.0  0
 LEK  CONST_26  C17  C13  C12  C11    0.00   0.0  0
 LEK  CONST_27  C17  C18  C10  C11    0.00   0.0  0
 LEK  CONST_28  N    C18  C10  C11  180.00   0.0  0
 LEK  CONST_29  C2   C9   C10  C11  180.00   0.0  0
 LEK  CONST_30  C15  C14  C13  C12    0.00   0.0  0
 LEK  CONST_31  C18  C17  C13  C12    0.00   0.0  0
 LEK  CONST_32  C18  C10  C11  C12    0.00   0.0  0
 LEK  CONST_33  S    C15  C14  C13  180.00   0.0  0
 LEK  CONST_34  C16  N2   C14  C13  180.00   0.0  0
 LEK  CONST_35  N    C18  C17  C13  180.00   0.0  0
 LEK  CONST_36  C16  S    C15  C14    0.00   0.0  0
 LEK  CONST_37  S    C16  N2   C14    0.00   0.0  0
 LEK  CONST_38  C18  C17  C13  C14  180.00   0.0  0
 LEK  CONST_39  C16  N2   C14  C15    0.00   0.0  0
 LEK  CONST_40  C17  C13  C14  C15  180.00   0.0  0
 LEK  CONST_41  C18  N    C2   C3   180.00   0.0  0
 LEK  CONST_42  C18  C10  C9   C2     0.00   0.0  0
 LEK  CONST_43  C17  C18  N    C2   180.00   0.0  0
 LEK  CONST_44  C9   C8   C5   C6   180.00   0.0  0
 LEK  CONST_45  C3   C4   C5   C6   180.00   0.0  0
 LEK  CONST_46  C1   N    C2   C9   180.00   0.0  0
 LEK  CONST_47  C1   N    C18  C10  180.00   0.0  0
 LEK  CONST_48  C1   N    C2   C3     0.00   0.0  0
 LEK  CONST_49  C17  C18  N    C1     0.00   0.0  0
 LEK  CONST_50  H9   C8   C5   C4   180.00   0.0  0
 LEK  CONST_51  H13  C3   C4   C5   180.00   0.0  0
 LEK  CONST_52  H1   C4   C5   C8   180.00   0.0  0
 LEK  CONST_53  H12  C15  C14  N2   180.00   0.0  0
 LEK  CONST_54  H10  C11  C10  C9     0.00   0.0  0
 LEK  CONST_55  H11  C12  C11  C10  180.00   0.0  0
 LEK  CONST_56  H19  C17  C18  C10  180.00   0.0  0
 LEK  CONST_57  H20  C16  N2   C14  180.00   0.0  0
 LEK  Var_01    N1   C6   C5   C4   132.34  30.0  2
 LEK  Var_02    C    C1   N    C2   -81.64  30.0  2
 LEK  Var_03    C7   N1   C6   C5   177.85  30.0  3
 LEK  Var_04    H16  C    C1   N    -59.89  30.0  3
 LEK  Var_05    H6   C7   N1   C6   176.46  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
 LEK  plan-1  N2   0.020
 LEK  plan-1  C13  0.020
 LEK  plan-1  C14  0.020
 LEK  plan-1  C15  0.020
 LEK  plan-1  C16  0.020
 LEK  plan-1  S    0.020
 LEK  plan-1  H12  0.020
 LEK  plan-1  H20  0.020
 LEK  plan-2  C4   0.020
 LEK  plan-2  C5   0.020
 LEK  plan-2  C6   0.020
 LEK  plan-2  C8   0.020
 LEK  plan-2  C9   0.020
 LEK  plan-2  C10  0.020
 LEK  plan-2  C11  0.020
 LEK  plan-2  C12  0.020
 LEK  plan-2  C13  0.020
 LEK  plan-2  C14  0.020
 LEK  plan-2  C3   0.020
 LEK  plan-2  C2   0.020
 LEK  plan-2  C18  0.020
 LEK  plan-2  N    0.020
 LEK  plan-2  C1   0.020
 LEK  plan-2  C17  0.020
 LEK  plan-2  H1   0.020
 LEK  plan-2  H9   0.020
 LEK  plan-2  H10  0.020
 LEK  plan-2  H11  0.020
 LEK  plan-2  H13  0.020
 LEK  plan-2  H19  0.020

