# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 19:40:46 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c3ccccc13)Cc4occc4
#
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
 2CX  2CX  N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide  ligand  50  28  .  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_2CX
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
 2CX  C10  C  CR16  0  -0.317  -2.8574   2.1024   1.1929
 2CX  C13  C  CR16  0  -0.371  -5.3318   1.4239   0.0008
 2CX  C15  C  CR56  0   0.059  -4.2518  -0.9398  -0.1705
 2CX  C17  C  CR16  0  -0.329  -2.5603  -2.6855   0.0620
 2CX  C20  C  CR16  0  -0.370  -5.1298  -1.8427  -0.7649
 2CX  C21  C  CH2   0  -0.430   3.2117  -0.4789  -0.9021
 2CX  C22  C  CR5   0   0.387   4.0763  -1.2611   0.0158
 2CX  C24  C  CR15  0  -0.333   5.1363  -2.7336   1.3093
 2CX  O01  O  OS    0  -0.663   1.8707   2.9517   0.2060
 2CX  S02  S  S     0   1.340   2.5752   2.1150  -0.7555
 2CX  C04  C  CH2   0  -0.316   1.4513   0.1943   0.7569
 2CX  C05  C  CH1   0   0.004   0.0347   0.1701   0.1895
 2CX  O06  O  OH1   0  -0.644  -0.0695  -0.5787  -0.9949
 2CX  N08  N  NR5   0  -0.628  -2.3054  -0.3070   0.8090
 2CX  C09  C  CR56  0   0.347  -3.1122   0.8057   0.7543
 2CX  C11  C  CR16  0  -0.271  -3.8582   3.0451   1.0247
 2CX  C12  C  CR16  0  -0.270  -5.0842   2.7150   0.4353
 2CX  C14  C  CR56  0   0.068  -4.3406   0.4589   0.1581
 2CX  C16  C  CR56  0   0.371  -2.9726  -1.3670   0.2392
 2CX  C18  C  CR16  0  -0.271  -3.4512  -3.5651  -0.5295
 2CX  C19  C  CR16  0  -0.272  -4.7242  -3.1538  -0.9424
 2CX  C23  C  CR15  0  -0.372   4.0480  -2.5603   0.3999
 2CX  C25  C  CR15  0  -0.006   5.7327  -1.5231   1.4055
 2CX  O26  O  O     0  -0.403   5.0992  -0.6239   0.6245
 2CX  C27  C  CH3   0  -0.791   1.6874   2.1664  -2.2978
 2CX  O28  O  OS    0  -0.661   3.9686   2.4038  -1.0616
 2CX  H1   H  HCR6  0   0.259  -1.9154   2.3786   1.6493
 2CX  H2   H  HCR6  0   0.247  -6.2802   1.1688  -0.4559
 2CX  H3   H  HCR6  0   0.261  -1.5824  -3.0277   0.3750
 2CX  H4   H  HCR6  0   0.248  -6.1145  -1.5237  -1.0846
 2CX  H5   H  HCH2  0   0.291   3.8166  -0.0303  -1.6918
 2CX  H6   H  HCH2  0   0.277   2.5211  -1.1640  -1.3968
 2CX  H7   H  HCR5  0   0.265   5.4266  -3.6354   1.8230
 2CX  H8   H  HCH2  0   0.270   1.7256  -0.7996   1.1222
 2CX  H9   H  HCH2  0   0.279   1.4864   0.8515   1.6258
 2CX  H10  H  HCH1  0   0.242  -0.2467   1.1899  -0.0897
 2CX  H11  H  HOH1  0   0.446   0.1423  -1.5012  -0.8145
 2CX  H12  H  HCH2  0   0.281  -0.6814  -1.3167   1.5977
 2CX  H13  H  HCH2  0   0.279  -0.8647   0.3311   2.1477
 2CX  H14  H  HCR6  0   0.257  -3.6843   4.0606   1.3559
 2CX  H15  H  HCR6  0   0.252  -5.8414   3.4787   0.3177
 2CX  H16  H  HCR6  0   0.256  -3.1532  -4.5951  -0.6768
 2CX  H17  H  HCR6  0   0.252  -5.3932  -3.8690  -1.4025
 2CX  H18  H  HCR5  0   0.267   3.3366  -3.3035   0.0761
 2CX  H19  H  HCR5  0   0.280   6.5811  -1.1647   1.9656
 2CX  H20  H  HCH3  0   0.304   1.7547   3.1829  -2.6826
 2CX  H21  H  HCH3  0   0.291   2.1449   1.4782  -3.0050
 2CX  H22  H  HCH3  0   0.289   0.6467   1.8985  -2.1390
 2CX  C07  C  CH2   0  -0.367  -0.9408  -0.3085   1.2657
 2CX  N03  N  N     0  -0.586   2.4845   0.5740  -0.1959

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
 2CX  C11  C12  aromatic  1.400  0.020  1.400
 2CX  C11  C10  aromatic  1.385  0.020  1.385
 2CX  C12  C13  aromatic  1.385  0.020  1.385
 2CX  C10  C09  aromatic  1.392  0.020  1.392
 2CX  O01  S02  double    1.456  0.020  1.456
 2CX  C13  C14  aromatic  1.392  0.020  1.392
 2CX  C09  C14  aromatic  1.409  0.020  1.409
 2CX  C09  N08  aromatic  1.376  0.020  1.376
 2CX  C14  C15  aromatic  1.440  0.020  1.440
 2CX  O06  C05  single    1.405  0.020  1.405
 2CX  C07  N08  single    1.439  0.020  1.439
 2CX  C07  C05  single    1.529  0.020  1.529
 2CX  O28  S02  double    1.456  0.020  1.456
 2CX  S02  C27  single    1.780  0.020  1.780
 2CX  S02  N03  single    1.642  0.020  1.642
 2CX  N08  C16  aromatic  1.376  0.020  1.376
 2CX  C04  C05  single    1.526  0.020  1.526
 2CX  C04  N03  single    1.456  0.020  1.456
 2CX  C15  C16  aromatic  1.410  0.020  1.410
 2CX  C15  C20  aromatic  1.393  0.020  1.393
 2CX  N03  C21  single    1.462  0.020  1.462
 2CX  C16  C17  aromatic  1.393  0.020  1.393
 2CX  C20  C19  aromatic  1.384  0.020  1.384
 2CX  C21  C22  single    1.484  0.020  1.484
 2CX  C17  C18  aromatic  1.385  0.020  1.385
 2CX  C19  C18  aromatic  1.400  0.020  1.400
 2CX  C22  C23  aromatic  1.355  0.020  1.355
 2CX  C22  O26  aromatic  1.350  0.020  1.350
 2CX  C23  C24  aromatic  1.429  0.020  1.429
 2CX  O26  C25  aromatic  1.349  0.020  1.349
 2CX  C24  C25  aromatic  1.353  0.020  1.353
 2CX  C10  H1   single    0.930  0.020  1.080
 2CX  C13  H2   single    0.930  0.020  1.080
 2CX  C17  H3   single    0.930  0.020  1.080
 2CX  C20  H4   single    0.930  0.020  1.080
 2CX  C21  H5   single    0.970  0.020  1.090
 2CX  C21  H6   single    0.970  0.020  1.090
 2CX  C24  H7   single    0.930  0.020  1.080
 2CX  C04  H8   single    0.970  0.020  1.090
 2CX  C04  H9   single    0.970  0.020  1.090
 2CX  C05  H10  single    0.970  0.020  1.090
 2CX  O06  H11  single    0.850  0.020  0.980
 2CX  C07  H12  single    0.970  0.020  1.090
 2CX  C07  H13  single    0.970  0.020  1.090
 2CX  C11  H14  single    0.930  0.020  1.080
 2CX  C12  H15  single    0.930  0.020  1.080
 2CX  C18  H16  single    0.930  0.020  1.080
 2CX  C19  H17  single    0.930  0.020  1.080
 2CX  C23  H18  single    0.930  0.020  1.080
 2CX  C25  H19  single    0.930  0.020  1.080
 2CX  C27  H20  single    0.970  0.020  1.090
 2CX  C27  H21  single    0.970  0.020  1.090
 2CX  C27  H22  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
 2CX  H1   C10  C11  120.42  3.000
 2CX  H1   C10  C09  121.98  3.000
 2CX  C11  C10  C09  117.60  3.000
 2CX  H2   C13  C14  120.51  3.000
 2CX  H2   C13  C12  120.57  3.000
 2CX  C14  C13  C12  118.92  3.000
 2CX  C16  C15  C14  106.51  3.000
 2CX  C16  C15  C20  119.98  3.000
 2CX  C14  C15  C20  133.51  3.000
 2CX  H3   C17  C18  120.26  3.000
 2CX  H3   C17  C16  122.01  3.000
 2CX  C18  C17  C16  117.73  3.000
 2CX  H4   C20  C19  120.50  3.000
 2CX  H4   C20  C15  120.54  3.000
 2CX  C19  C20  C15  118.96  3.000
 2CX  H6   C21  H5   106.31  3.000
 2CX  H6   C21  N03  110.88  3.000
 2CX  H5   C21  N03  109.23  3.000
 2CX  H6   C21  C22  108.56  3.000
 2CX  H5   C21  C22  109.96  3.000
 2CX  N03  C21  C22  111.76  3.000
 2CX  O26  C22  C23  109.91  3.000
 2CX  O26  C22  C21  118.14  3.000
 2CX  C23  C22  C21  131.96  3.000
 2CX  H7   C24  C25  126.59  3.000
 2CX  H7   C24  C23  127.60  3.000
 2CX  C25  C24  C23  105.81  3.000
 2CX  O28  S02  C27  106.83  3.000
 2CX  C27  S02  N03  107.15  3.000
 2CX  O28  S02  N03  108.11  3.000
 2CX  N03  S02  O01  106.71  3.000
 2CX  C27  S02  O01  108.31  3.000
 2CX  O28  S02  O01  119.20  3.000
 2CX  H9   C04  H8   105.87  3.000
 2CX  H9   C04  C05  109.62  3.000
 2CX  H8   C04  C05  110.03  3.000
 2CX  H9   C04  N03  109.97  3.000
 2CX  H8   C04  N03  106.11  3.000
 2CX  C05  C04  N03  114.81  3.000
 2CX  H10  C05  C07  107.89  3.000
 2CX  H10  C05  O06  105.22  3.000
 2CX  C07  C05  O06  112.28  3.000
 2CX  H10  C05  C04  108.59  3.000
 2CX  C07  C05  C04  109.60  3.000
 2CX  O06  C05  C04  112.99  3.000
 2CX  H11  O06  C05  109.64  3.000
 2CX  C16  N08  C09  108.80  3.000
 2CX  C16  N08  C07  126.19  3.000
 2CX  C09  N08  C07  124.73  3.000
 2CX  C14  C09  N08  109.21  3.000
 2CX  N08  C09  C10  129.31  3.000
 2CX  C14  C09  C10  121.48  3.000
 2CX  H14  C11  C12  119.40  3.000
 2CX  H14  C11  C10  119.03  3.000
 2CX  C12  C11  C10  121.57  3.000
 2CX  H15  C12  C11  119.49  3.000
 2CX  H15  C12  C13  119.93  3.000
 2CX  C11  C12  C13  120.57  3.000
 2CX  C09  C14  C15  106.38  3.000
 2CX  C15  C14  C13  133.75  3.000
 2CX  C09  C14  C13  119.86  3.000
 2CX  N08  C16  C17  129.68  3.000
 2CX  C17  C16  C15  121.24  3.000
 2CX  N08  C16  C15  109.08  3.000
 2CX  H16  C18  C19  119.32  3.000
 2CX  H16  C18  C17  119.05  3.000
 2CX  C19  C18  C17  121.63  3.000
 2CX  H17  C19  C18  119.57  3.000
 2CX  H17  C19  C20  119.97  3.000
 2CX  C18  C19  C20  120.47  3.000
 2CX  H18  C23  C24  127.58  3.000
 2CX  H18  C23  C22  126.11  3.000
 2CX  C24  C23  C22  106.31  3.000
 2CX  H19  C25  O26  116.67  3.000
 2CX  H19  C25  C24  132.95  3.000
 2CX  O26  C25  C24  110.38  3.000
 2CX  C25  O26  C22  107.59  3.000
 2CX  H22  C27  H21  110.00  3.000
 2CX  H22  C27  H20  109.94  3.000
 2CX  H21  C27  H20  109.57  3.000
 2CX  H22  C27  S02  110.12  3.000
 2CX  H21  C27  S02  109.59  3.000
 2CX  H20  C27  S02  107.59  3.000
 2CX  H13  C07  H12  106.16  3.000
 2CX  H13  C07  N08  108.77  3.000
 2CX  H12  C07  N08  108.82  3.000
 2CX  H13  C07  C05  109.91  3.000
 2CX  H12  C07  C05  110.55  3.000
 2CX  N08  C07  C05  112.41  3.000
 2CX  C04  N03  S02  120.47  3.000
 2CX  C04  N03  C21  118.78  3.000
 2CX  S02  N03  C21  118.94  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
 2CX  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 2CX  CONST_02  C13  C14  C09  C10     0.00   0.0  0
 2CX  CONST_03  C15  C14  C09  C10   180.00   0.0  0
 2CX  CONST_04  C16  N08  C09  C10   180.00   0.0  0
 2CX  CONST_05  N08  C09  C14  C13   180.00   0.0  0
 2CX  CONST_06  C16  C15  C14  C13   180.00   0.0  0
 2CX  CONST_07  C20  C15  C14  C13     0.00   0.0  0
 2CX  CONST_08  C12  C13  C14  C15   180.00   0.0  0
 2CX  CONST_09  N08  C09  C14  C15     0.00   0.0  0
 2CX  CONST_10  C09  N08  C16  C15     0.00   0.0  0
 2CX  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 2CX  CONST_12  C18  C19  C20  C15     0.00   0.0  0
 2CX  CONST_13  C09  N08  C16  C17   180.00   0.0  0
 2CX  CONST_14  C14  C15  C16  C17   180.00   0.0  0
 2CX  CONST_15  C20  C15  C16  C17     0.00   0.0  0
 2CX  CONST_16  C20  C19  C18  C17     0.00   0.0  0
 2CX  CONST_17  C09  C14  C15  C20   180.00   0.0  0
 2CX  CONST_18  N08  C16  C15  C20   180.00   0.0  0
 2CX  CONST_19  C25  C24  C23  C22     0.00   0.0  0
 2CX  CONST_20  C24  C25  O26  C22     0.00   0.0  0
 2CX  CONST_21  O26  C22  C23  C24     0.00   0.0  0
 2CX  CONST_22  C11  C10  C09  N08   180.00   0.0  0
 2CX  CONST_23  C14  C15  C16  N08     0.00   0.0  0
 2CX  CONST_24  C18  C17  C16  N08   180.00   0.0  0
 2CX  CONST_25  C12  C11  C10  C09     0.00   0.0  0
 2CX  CONST_26  C12  C13  C14  C09     0.00   0.0  0
 2CX  CONST_27  C16  C15  C14  C09     0.00   0.0  0
 2CX  CONST_28  C14  C13  C12  C11     0.00   0.0  0
 2CX  CONST_29  C14  C09  C10  C11     0.00   0.0  0
 2CX  CONST_30  C16  N08  C09  C14     0.00   0.0  0
 2CX  CONST_31  C19  C20  C15  C14   180.00   0.0  0
 2CX  CONST_32  C19  C20  C15  C16     0.00   0.0  0
 2CX  CONST_33  C19  C18  C17  C16     0.00   0.0  0
 2CX  CONST_34  C25  O26  C22  C23     0.00   0.0  0
 2CX  CONST_35  O26  C25  C24  C23     0.00   0.0  0
 2CX  CONST_36  C07  N08  C09  C10     0.00   0.0  0
 2CX  CONST_37  C07  N08  C16  C15   180.00   0.0  0
 2CX  CONST_38  C07  N08  C16  C17     0.00   0.0  0
 2CX  CONST_39  C24  C23  C22  C21   180.00   0.0  0
 2CX  CONST_40  C25  O26  C22  C21   180.00   0.0  0
 2CX  CONST_41  C14  C09  N08  C07   180.00   0.0  0
 2CX  CONST_42  H15  C12  C11  C10   180.00   0.0  0
 2CX  CONST_43  H14  C11  C12  C13   180.00   0.0  0
 2CX  CONST_44  H2   C13  C14  C15     0.00   0.0  0
 2CX  CONST_45  H3   C17  C16  C15   180.00   0.0  0
 2CX  CONST_46  H17  C19  C20  C15   180.00   0.0  0
 2CX  CONST_47  H16  C18  C19  C20   180.00   0.0  0
 2CX  CONST_48  H7   C24  C23  C22   180.00   0.0  0
 2CX  CONST_49  H19  C25  O26  C22   180.00   0.0  0
 2CX  CONST_50  H1   C10  C09  N08     0.00   0.0  0
 2CX  CONST_51  H4   C20  C15  C14     0.00   0.0  0
 2CX  CONST_52  H18  C23  C24  C25   180.00   0.0  0
 2CX  Var_01    C23  C22  C21  N03   115.33  30.0  2
 2CX  Var_02    C09  N08  C07  C05   -80.60  30.0  2
 2CX  Var_03    S02  N03  C21  C22   127.43  30.0  2
 2CX  Var_04    O01  S02  N03  C21  -174.63  30.0  2
 2CX  Var_05    C05  C04  N03  C21   -94.95  30.0  1
 2CX  Var_06    H20  C27  S02  O01    66.00  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
 2CX  chir_01  C05  O06  C07  C04  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
 2CX  plan-1  C21  0.020
 2CX  plan-1  C22  0.020
 2CX  plan-1  C24  0.020
 2CX  plan-1  C23  0.020
 2CX  plan-1  C25  0.020
 2CX  plan-1  O26  0.020
 2CX  plan-1  H7   0.020
 2CX  plan-1  H18  0.020
 2CX  plan-1  H19  0.020
 2CX  plan-2  C10  0.020
 2CX  plan-2  C13  0.020
 2CX  plan-2  C15  0.020
 2CX  plan-2  C17  0.020
 2CX  plan-2  C20  0.020
 2CX  plan-2  N08  0.020
 2CX  plan-2  C09  0.020
 2CX  plan-2  C11  0.020
 2CX  plan-2  C12  0.020
 2CX  plan-2  C14  0.020
 2CX  plan-2  C16  0.020
 2CX  plan-2  C18  0.020
 2CX  plan-2  C19  0.020
 2CX  plan-2  H1   0.020
 2CX  plan-2  H2   0.020
 2CX  plan-2  H3   0.020
 2CX  plan-2  H4   0.020
 2CX  plan-2  H14  0.020
 2CX  plan-2  H15  0.020
 2CX  plan-2  H16  0.020
 2CX  plan-2  H17  0.020
 2CX  plan-2  C07  0.020

