# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 18:27:57 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(NC(=O)CN(C)[S](=O)(=O)c2cc(Br)cnc2N)cc1
#
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
 M52  M52  N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide  ligand  42  25  .  2021-08-14  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M52
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
 M52  C10   C   CH2   0  -0.442   0.5549   0.7001  -0.2198
 M52  C13   C   CR16  0  -0.016  -5.4939  -0.6255   0.0916
 M52  C15   C   CR6   0   0.494  -3.7518  -2.1400   0.0809
 M52  C12   C   CR6   0  -0.216  -4.6467   0.4602   0.2887
 M52  C14   C   CR16  0  -0.073  -3.2925   0.2164   0.3785
 M52  N03   N   N     0  -0.445  -5.0626  -1.8620  -0.0076
 M52  N04   N   NH2   0  -0.828  -3.4260  -3.4354   0.0010
 M52  C11   C   CR6   0  -0.325  -2.8252  -1.0848   0.2670
 M52  S01   S   S     0   1.390  -1.0752  -1.2998   0.4597
 M52  O04   O   OS    0  -0.645  -0.6927  -0.8388   1.7843
 M52  C09   C   CH3   0  -0.518  -0.5456  -0.6011  -2.0251
 M52  O03   O   OS    0  -0.652  -0.7565  -2.6678   0.0689
 M52  N01   N   N     0  -0.563  -0.4895  -0.2069  -0.6251
 M52  C01   C   C     0   0.532   1.9171   0.0309  -0.0807
 M52  O01   O   O     0  -0.457   2.0188  -1.1735   0.0504
 M52  N02   N   NH1   0  -0.739   2.9438   0.9064  -0.0795
 M52  C02   C   CR6   0   0.346   4.3149   0.6454   0.0765
 M52  C04   C   CR16  0  -0.326   5.2099   1.6111  -0.3697
 M52  C05   C   CR16  0  -0.287   4.8243  -0.5056   0.6807
 M52  C07   C   CR16  0  -0.335   6.1906  -0.6711   0.8174
 M52  C08   C   CR6   0   0.371   7.0860   0.2986   0.3670
 M52  C03   C   CR16  0  -0.372   6.5810   1.4512  -0.2271
 M52  O02   O   O2    0  -0.472   8.3967   0.0410   0.5488
 M52  C06   C   CH3   0  -0.436   9.3363   0.9948   0.0971
 M52  H10   H   HCH2  0   0.298   0.5883   1.5077  -0.9540
 M52  H10A  H   HCH2  0   0.317   0.3014   1.1673   0.7334
 M52  H13   H   HCR6  0   0.290  -6.5660  -0.4823   0.0088
 M52  H14   H   HCR6  0   0.310  -2.5953   1.0334   0.5162
 M52  HN04  H   HNH2  0   0.402  -4.1492  -4.0876  -0.2496
 M52  HN0A  H   HNH2  0   0.417  -2.4666  -3.7254  -0.0781
 M52  H09   H   HCH3  0   0.253   0.2285  -1.3199  -2.2957
 M52  H09A  H   HCH3  0   0.260  -1.5206  -1.0264  -2.2614
 M52  H09B  H   HCH3  0   0.265  -0.4307   0.2928  -2.6342
 M52  HN02  H   HNH1  0   0.417   2.7128   1.8688  -0.2773
 M52  H04   H   HCR6  0   0.274   4.8385   2.5145  -0.8386
 M52  H05   H   HCR6  0   0.276   4.1694  -1.2770   1.0537
 M52  H07   H   HCR6  0   0.266   6.5721  -1.5692   1.2871
 M52  H03   H   HCR6  0   0.282   7.2297   2.2369  -0.5899
 M52  H06   H   HCH3  0   0.227   9.2686   1.1550  -0.9824
 M52  H06A  H   HCH3  0   0.227   9.2195   1.9570   0.6035
 M52  H06B  H   HCH3  0   0.259  10.3202   0.5953   0.3300
 M52  BR    BR  BR    0  -0.026  -5.3394   2.2019   0.4190

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
 M52  C10  N01   single    1.441  0.020  1.441
 M52  C10  C01   single    1.524  0.020  1.524
 M52  C13  C12   aromatic  1.391  0.020  1.391
 M52  C13  N03   aromatic  1.313  0.020  1.313
 M52  C15  N03   aromatic  1.343  0.020  1.343
 M52  C15  N04   single    1.338  0.020  1.338
 M52  C15  C11   aromatic  1.417  0.020  1.417
 M52  BR   C12   single    1.879  0.020  1.879
 M52  C12  C14   aromatic  1.379  0.020  1.379
 M52  C14  C11   aromatic  1.387  0.020  1.387
 M52  C11  S01   single    1.774  0.020  1.774
 M52  S01  O04   double    1.454  0.020  1.454
 M52  S01  O03   double    1.458  0.020  1.458
 M52  S01  N01   single    1.647  0.020  1.647
 M52  C09  N01   single    1.456  0.020  1.456
 M52  C01  O01   double    1.216  0.020  1.216
 M52  C01  N02   single    1.349  0.020  1.349
 M52  N02  C02   single    1.404  0.020  1.404
 M52  C02  C04   aromatic  1.390  0.020  1.390
 M52  C02  C05   aromatic  1.396  0.020  1.396
 M52  C04  C03   aromatic  1.388  0.020  1.388
 M52  C05  C07   aromatic  1.383  0.020  1.383
 M52  C07  C08   aromatic  1.395  0.020  1.395
 M52  C08  C03   aromatic  1.392  0.020  1.392
 M52  C08  O02   single    1.348  0.020  1.348
 M52  O02  C06   single    1.413  0.020  1.413
 M52  C10  H10   single    0.970  0.020  1.090
 M52  C10  H10A  single    0.970  0.020  1.090
 M52  C13  H13   single    0.930  0.020  1.080
 M52  C14  H14   single    0.930  0.020  1.080
 M52  N04  HN04  single    0.860  0.020  1.020
 M52  N04  HN0A  single    0.860  0.020  1.020
 M52  C09  H09   single    0.970  0.020  1.090
 M52  C09  H09A  single    0.970  0.020  1.090
 M52  C09  H09B  single    0.970  0.020  1.090
 M52  N02  HN02  single    0.860  0.020  1.020
 M52  C04  H04   single    0.930  0.020  1.080
 M52  C05  H05   single    0.930  0.020  1.080
 M52  C07  H07   single    0.930  0.020  1.080
 M52  C03  H03   single    0.930  0.020  1.080
 M52  C06  H06   single    0.970  0.020  1.090
 M52  C06  H06A  single    0.970  0.020  1.090
 M52  C06  H06B  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
 M52  H10A  C10  H10   106.13  3.000
 M52  H10A  C10  C01   108.41  3.000
 M52  H10   C10  C01   111.03  3.000
 M52  H10A  C10  N01   110.28  3.000
 M52  H10   C10  N01   107.36  3.000
 M52  C01   C10  N01   113.39  3.000
 M52  H13   C13  N03   116.30  3.000
 M52  H13   C13  C12   120.64  3.000
 M52  N03   C13  C12   123.06  3.000
 M52  C11   C15  N04   124.73  3.000
 M52  C11   C15  N03   119.54  3.000
 M52  N04   C15  N03   115.73  3.000
 M52  C14   C12  BR    121.43  3.000
 M52  C14   C12  C13   117.99  3.000
 M52  BR    C12  C13   120.58  3.000
 M52  H14   C14  C11   120.07  3.000
 M52  H14   C14  C12   120.48  3.000
 M52  C11   C14  C12   119.44  3.000
 M52  C15   N03  C13   120.69  3.000
 M52  HN0A  N04  HN04  118.66  3.000
 M52  HN0A  N04  C15   121.08  3.000
 M52  HN04  N04  C15   117.88  3.000
 M52  S01   C11  C14   115.94  3.000
 M52  S01   C11  C15   124.71  3.000
 M52  C14   C11  C15   119.27  3.000
 M52  N01   S01  O03   111.61  3.000
 M52  N01   S01  O04   107.22  3.000
 M52  O03   S01  O04   118.96  3.000
 M52  N01   S01  C11   101.47  3.000
 M52  O03   S01  C11   107.48  3.000
 M52  O04   S01  C11   108.68  3.000
 M52  H09B  C09  H09A  107.09  3.000
 M52  H09B  C09  H09   109.14  3.000
 M52  H09A  C09  H09   108.91  3.000
 M52  H09B  C09  N01   108.18  3.000
 M52  H09A  C09  N01   110.41  3.000
 M52  H09   C09  N01   112.94  3.000
 M52  C09   N01  S01   116.10  3.000
 M52  C09   N01  C10   117.95  3.000
 M52  S01   N01  C10   119.33  3.000
 M52  N02   C01  O01   125.39  3.000
 M52  N02   C01  C10   113.28  3.000
 M52  O01   C01  C10   121.30  3.000
 M52  HN02  N02  C02   114.99  3.000
 M52  HN02  N02  C01   116.38  3.000
 M52  C02   N02  C01   128.49  3.000
 M52  C05   C02  C04   118.47  3.000
 M52  C05   C02  N02   123.88  3.000
 M52  C04   C02  N02   117.63  3.000
 M52  H04   C04  C03   118.63  3.000
 M52  H04   C04  C02   119.83  3.000
 M52  C03   C04  C02   121.54  3.000
 M52  H05   C05  C07   118.69  3.000
 M52  H05   C05  C02   121.19  3.000
 M52  C07   C05  C02   120.12  3.000
 M52  H07   C07  C08   119.38  3.000
 M52  H07   C07  C05   119.35  3.000
 M52  C08   C07  C05   121.28  3.000
 M52  O02   C08  C03   124.66  3.000
 M52  O02   C08  C07   116.61  3.000
 M52  C03   C08  C07   118.74  3.000
 M52  H03   C03  C08   121.82  3.000
 M52  H03   C03  C04   118.32  3.000
 M52  C08   C03  C04   119.86  3.000
 M52  C06   O02  C08   118.32  3.000
 M52  H06B  C06  H06A  108.71  3.000
 M52  H06B  C06  H06   108.74  3.000
 M52  H06A  C06  H06   108.76  3.000
 M52  H06B  C06  O02   106.57  3.000
 M52  H06A  C06  O02   112.02  3.000
 M52  H06   C06  O02   111.92  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
 M52  CONST_01  C11   C14  C12  C13     0.00   0.0  0
 M52  CONST_02  C11   C15  N03  C13     0.00   0.0  0
 M52  CONST_03  C12   C13  N03  C15     0.00   0.0  0
 M52  CONST_04  C12   C14  C11  C15     0.00   0.0  0
 M52  CONST_05  N03   C13  C12  C14     0.00   0.0  0
 M52  CONST_06  N03   C15  C11  C14     0.00   0.0  0
 M52  CONST_07  C08   C03  C04  C02     0.00   0.0  0
 M52  CONST_08  C08   C07  C05  C02     0.00   0.0  0
 M52  CONST_09  C07   C05  C02  C04     0.00   0.0  0
 M52  CONST_10  C07   C08  C03  C04     0.00   0.0  0
 M52  CONST_11  C03   C04  C02  C05     0.00   0.0  0
 M52  CONST_12  C03   C08  C07  C05     0.00   0.0  0
 M52  CONST_13  N04   C15  N03  C13   180.00   0.0  0
 M52  CONST_14  N03   C13  C12  BR    180.00   0.0  0
 M52  CONST_15  C11   C14  C12  BR    180.00   0.0  0
 M52  CONST_16  S01   C11  C14  C12   180.00   0.0  0
 M52  CONST_17  N04   C15  C11  C14   180.00   0.0  0
 M52  CONST_18  S01   C11  C15  N03   180.00   0.0  0
 M52  CONST_19  C03   C04  C02  N02   180.00   0.0  0
 M52  CONST_20  C07   C05  C02  N02   180.00   0.0  0
 M52  CONST_21  O02   C08  C03  C04   180.00   0.0  0
 M52  CONST_22  O02   C08  C07  C05   180.00   0.0  0
 M52  CONST_23  H14   C14  C12  C13   180.00   0.0  0
 M52  CONST_24  H13   C13  N03  C15   180.00   0.0  0
 M52  CONST_25  H03   C03  C04  C02   180.00   0.0  0
 M52  CONST_26  H07   C07  C05  C02   180.00   0.0  0
 M52  CONST_27  H05   C05  C02  C04   180.00   0.0  0
 M52  CONST_28  H04   C04  C02  C05   180.00   0.0  0
 M52  CONST_31  HN04  N04  C15  N03     0.00   0.0  0
 M52  CONST_32  HN0A  N04  C15  N03   180.00   0.0  0
 M52  CONST_34  C02   N02  C01  C10   180.00   0.0  0
 M52  CONST_35  C02   N02  C01  O01     0.00   0.0  0
 M52  Var_01    O04   S01  C11  C15  -116.35  30.0  2
 M52  Var_02    C11   S01  N01  C10   132.01  30.0  3
 M52  Var_03    H06   C06  O02  C08   -60.80  30.0  3
 M52  Var_04    C01   C10  N01  S01    73.43  30.0  1
 M52  Var_05    O01   C01  C10  N01   -19.61  30.0  3
 M52  Var_06    H09   C09  N01  C10    74.85  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
 M52  plan-1  C13   0.020
 M52  plan-1  C15   0.020
 M52  plan-1  C12   0.020
 M52  plan-1  C14   0.020
 M52  plan-1  N03   0.020
 M52  plan-1  N04   0.020
 M52  plan-1  C11   0.020
 M52  plan-1  S01   0.020
 M52  plan-1  H13   0.020
 M52  plan-1  H14   0.020
 M52  plan-1  BR    0.020
 M52  plan-2  N02   0.020
 M52  plan-2  C02   0.020
 M52  plan-2  C04   0.020
 M52  plan-2  C05   0.020
 M52  plan-2  C07   0.020
 M52  plan-2  C08   0.020
 M52  plan-2  C03   0.020
 M52  plan-2  O02   0.020
 M52  plan-2  H04   0.020
 M52  plan-2  H05   0.020
 M52  plan-2  H07   0.020
 M52  plan-2  H03   0.020
 M52  plan-3  C10   0.020
 M52  plan-3  C01   0.020
 M52  plan-3  O01   0.020
 M52  plan-3  N02   0.020
 M52  plan-3  C02   0.020
 M52  plan-3  HN02  0.020
 M52  plan-4  C15   0.020
 M52  plan-4  N04   0.020
 M52  plan-4  HN04  0.020
 M52  plan-4  HN0A  0.020

