# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 14:40:28 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1
#
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
 4CV  4CV  3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide  ligand  47  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_4CV
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
 4CV  C10  C   CR6   0   0.252   1.0475   1.9031   0.0146
 4CV  C13  C   CH2   0  -0.185  -1.7757   4.2364   0.6775
 4CV  C15  C   CH2   0  -0.184  -2.1057   3.2453  -1.4016
 4CV  C17  C   CR6   0   0.343   1.0367   0.4952  -0.0926
 4CV  C21  C   CR16  0   0.054  -0.0583  -3.3207  -1.5729
 4CV  C26  C   CR5   0  -0.312  -3.1237  -1.4061   0.2514
 4CV  C28  C   CR56  0  -0.022  -1.8931  -1.8216  -0.3413
 4CV  C02  C   CH3   0  -0.532   4.2859  -1.5458   2.4546
 4CV  S04  S   S     0   1.368   4.9508  -0.4084   0.1307
 4CV  O05  O   OS    0  -0.659   6.0231   0.4736  -0.3009
 4CV  O06  O   OS    0  -0.656   4.7377  -1.6782  -0.5446
 4CV  C07  C   CR6   0  -0.213   3.4290   0.4978   0.0691
 4CV  C08  C   CR16  0  -0.257   3.4559   1.8745   0.2215
 4CV  C09  C   CR16  0  -0.294   2.2556   2.5656   0.1881
 4CV  N11  N   NT    0  -0.532  -0.1917   2.5653  -0.0565
 4CV  C12  C   CH2   0  -0.324  -0.3226   3.8004   0.7010
 4CV  O14  O   O2    0  -0.482  -2.2367   4.4249  -0.6417
 4CV  C16  C   CH2   0  -0.340  -0.6732   2.7495  -1.4282
 4CV  N18  N   NH1   0  -0.774  -0.2176  -0.0994  -0.1310
 4CV  C19  C   CR6   0   0.519  -0.5799  -1.3417  -0.5354
 4CV  N20  N   N     0  -0.483   0.3113  -2.1156  -1.1411
 4CV  N22  N   N     0  -0.442  -1.2457  -3.8769  -1.4835
 4CV  C23  C   CR56  0   0.499  -2.1358  -3.1042  -0.8618
 4CV  N24  N   NR15  0  -0.658  -3.4233  -3.4279  -0.6100
 4CV  C25  C   CR15  0   0.020  -4.0295  -2.4081   0.0668
 4CV  C29  C   CR16  0  -0.286   2.2396  -0.2023  -0.0818
 4CV  H1   H   HCH2  0   0.204  -2.3882   3.4882   1.1995
 4CV  H2   H   HCH2  0   0.245  -1.8856   5.1867   1.2015
 4CV  H3   H   HCH2  0   0.201  -2.7565   2.4552  -1.0023
 4CV  H4   H   HCH2  0   0.245  -2.4362   3.4703  -2.4163
 4CV  H5   H   HCR6  0   0.256   0.7173  -3.9029  -2.0580
 4CV  H6   H   HCH3  0   0.273   4.7268  -1.7852   3.4190
 4CV  H7   H   HCH3  0   0.240   3.3379  -1.0297   2.6254
 4CV  H8   H   HCH3  0   0.259   4.0923  -2.4799   1.9337
 4CV  H9   H   HNC1  0   0.413   5.5792   0.0695   2.2133
 4CV  H10  H   HCR6  0   0.282   4.3847   2.4154   0.3388
 4CV  H11  H   HCR6  0   0.276   2.2699   3.6435   0.2772
 4CV  H12  H   HCH2  0   0.224   0.3015   4.6086   0.2931
 4CV  H13  H   HCH2  0   0.262  -0.0142   3.6291   1.7336
 4CV  H14  H   HCH2  0   0.264  -0.6355   1.8029  -1.9706
 4CV  H15  H   HCH2  0   0.238  -0.0341   3.4622  -1.9690
 4CV  H16  H   HNH1  0   0.408  -0.9461   0.5326   0.1793
 4CV  H17  H   HNR5  0   0.425  -3.8668  -4.2938  -0.8747
 4CV  H18  H   HCR5  0   0.315  -5.0606  -2.4726   0.3718
 4CV  H19  H   HCR6  0   0.302   2.2404  -1.2751  -0.1883
 4CV  BR2  BR  BR    0  -0.044  -3.4862   0.1753   1.1711
 4CV  N03  N   NC1   0  -0.706   5.2516  -0.7485   1.7115

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
 4CV  N22  C23  aromatic  1.333  0.020  1.333
 4CV  N22  C21  aromatic  1.314  0.020  1.314
 4CV  N24  C23  aromatic  1.351  0.020  1.351
 4CV  N24  C25  aromatic  1.366  0.020  1.366
 4CV  C23  C28  aromatic  1.405  0.020  1.405
 4CV  C21  N20  aromatic  1.332  0.020  1.332
 4CV  C25  C26  aromatic  1.363  0.020  1.363
 4CV  C28  C26  aromatic  1.428  0.020  1.428
 4CV  C28  C19  aromatic  1.412  0.020  1.412
 4CV  N20  C19  aromatic  1.327  0.020  1.327
 4CV  C26  BR2  single    1.865  0.020  1.865
 4CV  C19  N18  single    1.356  0.020  1.356
 4CV  O05  S04  double    1.454  0.020  1.454
 4CV  N18  C17  single    1.389  0.020  1.389
 4CV  C29  C17  aromatic  1.391  0.020  1.391
 4CV  C29  C07  aromatic  1.388  0.020  1.388
 4CV  C12  C13  single    1.517  0.020  1.517
 4CV  C12  N11  single    1.455  0.020  1.455
 4CV  C17  C10  aromatic  1.412  0.020  1.412
 4CV  N03  S04  single    1.645  0.020  1.645
 4CV  N03  C02  single    1.456  0.020  1.456
 4CV  C13  O14  single    1.410  0.020  1.410
 4CV  S04  C07  single    1.772  0.020  1.772
 4CV  S04  O06  double    1.454  0.020  1.454
 4CV  C07  C08  aromatic  1.385  0.020  1.385
 4CV  C10  N11  single    1.407  0.020  1.407
 4CV  C10  C09  aromatic  1.389  0.020  1.389
 4CV  N11  C16  single    1.465  0.020  1.465
 4CV  C08  C09  aromatic  1.385  0.020  1.385
 4CV  O14  C15  single    1.409  0.020  1.409
 4CV  C16  C15  single    1.516  0.020  1.516
 4CV  C13  H1   single    0.970  0.020  1.090
 4CV  C13  H2   single    0.970  0.020  1.090
 4CV  C15  H3   single    0.970  0.020  1.090
 4CV  C15  H4   single    0.970  0.020  1.090
 4CV  C21  H5   single    0.930  0.020  1.080
 4CV  C02  H6   single    0.970  0.020  1.090
 4CV  C02  H7   single    0.970  0.020  1.090
 4CV  C02  H8   single    0.970  0.020  1.090
 4CV  N03  H9   single    0.890  0.020  1.040
 4CV  C08  H10  single    0.930  0.020  1.080
 4CV  C09  H11  single    0.930  0.020  1.080
 4CV  C12  H12  single    0.970  0.020  1.090
 4CV  C12  H13  single    0.970  0.020  1.090
 4CV  C16  H14  single    0.970  0.020  1.090
 4CV  C16  H15  single    0.970  0.020  1.090
 4CV  N18  H16  single    0.860  0.020  1.020
 4CV  N24  H17  single    0.860  0.020  1.020
 4CV  C25  H18  single    0.930  0.020  1.080
 4CV  C29  H19  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
 4CV  N11  C10  C09  123.24  3.000
 4CV  C09  C10  C17  119.46  3.000
 4CV  N11  C10  C17  117.30  3.000
 4CV  H2   C13  H1   107.99  3.000
 4CV  H2   C13  O14  107.46  3.000
 4CV  H1   C13  O14  110.68  3.000
 4CV  H2   C13  C12  109.84  3.000
 4CV  H1   C13  C12  109.32  3.000
 4CV  O14  C13  C12  111.47  3.000
 4CV  H4   C15  H3   107.88  3.000
 4CV  H4   C15  C16  109.72  3.000
 4CV  H3   C15  C16  109.32  3.000
 4CV  H4   C15  O14  107.51  3.000
 4CV  H3   C15  O14  110.54  3.000
 4CV  C16  C15  O14  111.78  3.000
 4CV  C29  C17  N18  124.53  3.000
 4CV  C29  C17  C10  119.53  3.000
 4CV  N18  C17  C10  115.85  3.000
 4CV  H5   C21  N22  116.71  3.000
 4CV  H5   C21  N20  115.60  3.000
 4CV  N22  C21  N20  127.68  3.000
 4CV  BR2  C26  C25  124.12  3.000
 4CV  BR2  C26  C28  128.25  3.000
 4CV  C25  C26  C28  107.61  3.000
 4CV  C23  C28  C19  114.83  3.000
 4CV  C19  C28  C26  139.47  3.000
 4CV  C23  C28  C26  105.70  3.000
 4CV  H8   C02  H7   109.04  3.000
 4CV  H8   C02  H6   107.95  3.000
 4CV  H7   C02  H6   108.50  3.000
 4CV  H8   C02  N03  110.12  3.000
 4CV  H7   C02  N03  113.36  3.000
 4CV  H6   C02  N03  107.72  3.000
 4CV  C07  S04  O06  107.73  3.000
 4CV  O06  S04  O05  120.00  3.000
 4CV  C07  S04  O05  108.23  3.000
 4CV  O06  S04  N03  107.02  3.000
 4CV  C07  S04  N03  107.23  3.000
 4CV  O05  S04  N03  106.01  3.000
 4CV  C29  C07  C08  121.98  3.000
 4CV  C08  C07  S04  119.19  3.000
 4CV  C29  C07  S04  118.79  3.000
 4CV  H10  C08  C09  119.82  3.000
 4CV  H10  C08  C07  121.72  3.000
 4CV  C09  C08  C07  118.44  3.000
 4CV  H11  C09  C08  118.92  3.000
 4CV  H11  C09  C10  119.82  3.000
 4CV  C08  C09  C10  121.25  3.000
 4CV  C16  N11  C12  110.56  3.000
 4CV  C16  N11  C10  113.32  3.000
 4CV  C12  N11  C10  116.91  3.000
 4CV  H13  C12  H12  107.82  3.000
 4CV  H13  C12  N11  109.51  3.000
 4CV  H12  C12  N11  112.32  3.000
 4CV  H13  C12  C13  109.30  3.000
 4CV  H12  C12  C13  109.07  3.000
 4CV  N11  C12  C13  108.79  3.000
 4CV  C15  O14  C13  111.24  3.000
 4CV  H15  C16  H14  107.31  3.000
 4CV  H15  C16  N11  110.54  3.000
 4CV  H14  C16  N11  110.17  3.000
 4CV  H15  C16  C15  110.23  3.000
 4CV  H14  C16  C15  108.97  3.000
 4CV  N11  C16  C15  109.58  3.000
 4CV  H16  N18  C19  118.09  3.000
 4CV  H16  N18  C17  111.96  3.000
 4CV  C19  N18  C17  129.94  3.000
 4CV  N20  C19  N18  119.42  3.000
 4CV  N18  C19  C28  121.27  3.000
 4CV  N20  C19  C28  119.31  3.000
 4CV  C19  N20  C21  119.29  3.000
 4CV  C23  N22  C21  112.94  3.000
 4CV  N24  C23  N22  125.77  3.000
 4CV  N24  C23  C28  108.31  3.000
 4CV  N22  C23  C28  125.92  3.000
 4CV  H17  N24  C25  125.17  3.000
 4CV  H17  N24  C23  125.17  3.000
 4CV  C25  N24  C23  109.66  3.000
 4CV  H18  C25  N24  121.36  3.000
 4CV  H18  C25  C26  129.91  3.000
 4CV  N24  C25  C26  108.72  3.000
 4CV  H19  C29  C07  120.79  3.000
 4CV  H19  C29  C17  119.94  3.000
 4CV  C07  C29  C17  119.27  3.000
 4CV  H9   N03  S04  111.59  3.000
 4CV  H9   N03  C02  113.79  3.000
 4CV  S04  N03  C02  118.85  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
 4CV  CONST_01  C07  C29  C17  C10     0.00   0.0  0
 4CV  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 4CV  CONST_03  C08  C07  C29  C17     0.00   0.0  0
 4CV  CONST_04  C08  C09  C10  C17     0.00   0.0  0
 4CV  CONST_05  N24  C23  N22  C21   180.00   0.0  0
 4CV  CONST_06  C28  C23  N22  C21     0.00   0.0  0
 4CV  CONST_07  C28  C19  N20  C21     0.00   0.0  0
 4CV  CONST_08  C23  N24  C25  C26     0.00   0.0  0
 4CV  CONST_09  N22  C23  C28  C26   180.00   0.0  0
 4CV  CONST_10  N24  C23  C28  C26     0.00   0.0  0
 4CV  CONST_11  N20  C19  C28  C26   180.00   0.0  0
 4CV  CONST_12  C25  N24  C23  C28     0.00   0.0  0
 4CV  CONST_13  N24  C25  C26  C28     0.00   0.0  0
 4CV  CONST_14  C29  C17  C10  C09     0.00   0.0  0
 4CV  CONST_15  C29  C07  C08  C09     0.00   0.0  0
 4CV  CONST_16  N22  C23  C28  C19     0.00   0.0  0
 4CV  CONST_17  N24  C23  C28  C19   180.00   0.0  0
 4CV  CONST_18  C25  C26  C28  C19   180.00   0.0  0
 4CV  CONST_19  N22  C21  N20  C19     0.00   0.0  0
 4CV  CONST_20  C23  N22  C21  N20     0.00   0.0  0
 4CV  CONST_21  C23  C28  C19  N20     0.00   0.0  0
 4CV  CONST_22  C25  N24  C23  N22   180.00   0.0  0
 4CV  CONST_23  C25  C26  C28  C23     0.00   0.0  0
 4CV  CONST_24  N11  C10  C09  C08   180.00   0.0  0
 4CV  CONST_25  C29  C17  C10  N11   180.00   0.0  0
 4CV  CONST_26  S04  C07  C29  C17   180.00   0.0  0
 4CV  CONST_27  N18  C19  N20  C21   180.00   0.0  0
 4CV  CONST_28  N18  C19  C28  C26     0.00   0.0  0
 4CV  CONST_29  C09  C08  C07  S04   180.00   0.0  0
 4CV  CONST_30  N18  C17  C29  C07   180.00   0.0  0
 4CV  CONST_31  N18  C17  C10  C09   180.00   0.0  0
 4CV  CONST_32  N18  C17  C10  N11     0.00   0.0  0
 4CV  CONST_33  C23  C28  C19  N18   180.00   0.0  0
 4CV  CONST_34  BR2  C26  C28  C19     0.00   0.0  0
 4CV  CONST_35  BR2  C26  C28  C23   180.00   0.0  0
 4CV  CONST_36  BR2  C26  C25  N24   180.00   0.0  0
 4CV  CONST_37  H19  C29  C17  C10   180.00   0.0  0
 4CV  CONST_38  H10  C08  C09  C10   180.00   0.0  0
 4CV  CONST_39  H11  C09  C10  C17   180.00   0.0  0
 4CV  CONST_40  H17  N24  C25  C26   180.00   0.0  0
 4CV  CONST_41  H18  C25  C26  C28   180.00   0.0  0
 4CV  CONST_42  H5   C21  N20  C19   180.00   0.0  0
 4CV  Var_01    C13  C12  N11  C10  -171.02  30.0  1
 4CV  Var_02    C15  C16  N11  C10   170.23  30.0  1
 4CV  Var_03    C16  C15  O14  C13   -57.06  30.0  1
 4CV  Var_04    C12  C13  O14  C15    58.45  30.0  1
 4CV  Var_05    O14  C13  C12  N11   -58.36  30.0  1
 4CV  Var_06    O14  C15  C16  N11    55.67  30.0  1
 4CV  Var_07    C19  N18  C17  C10   162.60  30.0  3
 4CV  Var_08    C28  C19  N18  C17   171.94  30.0  2
 4CV  Var_09    C29  C07  S04  N03   -90.98  30.0  2
 4CV  Var_10    C07  S04  N03  C02    60.29  30.0  3
 4CV  Var_11    H6   C02  N03  S04   171.66  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
 4CV  plan-1  C10  0.020
 4CV  plan-1  C17  0.020
 4CV  plan-1  S04  0.020
 4CV  plan-1  C07  0.020
 4CV  plan-1  C08  0.020
 4CV  plan-1  C09  0.020
 4CV  plan-1  N11  0.020
 4CV  plan-1  N18  0.020
 4CV  plan-1  C29  0.020
 4CV  plan-1  H10  0.020
 4CV  plan-1  H11  0.020
 4CV  plan-1  H19  0.020
 4CV  plan-2  C21  0.020
 4CV  plan-2  C26  0.020
 4CV  plan-2  C28  0.020
 4CV  plan-2  N18  0.020
 4CV  plan-2  C19  0.020
 4CV  plan-2  N20  0.020
 4CV  plan-2  N22  0.020
 4CV  plan-2  C23  0.020
 4CV  plan-2  N24  0.020
 4CV  plan-2  C25  0.020
 4CV  plan-2  H5   0.020
 4CV  plan-2  H17  0.020
 4CV  plan-2  H18  0.020
 4CV  plan-2  BR2  0.020

