# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 05:32:05 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1noc(N[S](=O)(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)c1C
#
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
 6MB  6MB  4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide  ligand  49  31  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6MB
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
 6MB  C01  C  CR66  0  -0.046   4.8571   0.1308   0.2114
 6MB  C02  C  CR66  0   0.399   5.3719   1.2460   0.9002
 6MB  N01  N  N     0  -0.385   4.5962   1.8795   1.7925
 6MB  C03  C  CR16  0  -0.097   3.3833   1.4127   1.9769
 6MB  C04  C  CR6   0   0.133   2.8800   0.2949   1.2937
 6MB  N02  N  N     0  -0.346   3.6320  -0.3309   0.4120
 6MB  C05  C  CH2   0  -0.322   1.4893  -0.2122   1.5370
 6MB  C06  C  CR6   0   0.539   5.7076  -0.5526  -0.7661
 6MB  N03  N  N     0  -0.505   6.6190   1.7247   0.7131
 6MB  N04  N  NR16  0  -0.715   6.9547   0.0226  -0.8774
 6MB  C07  C  CR6   0   0.703   7.3721   1.1106  -0.1596
 6MB  O01  O  O     0  -0.432   5.3895  -1.5186  -1.4250
 6MB  N05  N  NH2   0  -0.820   8.6106   1.5365  -0.3880
 6MB  N06  N  NH1   0  -0.685   0.6988  -0.1027   0.3345
 6MB  C08  C  CR6   0   0.422  -0.5536  -0.5971   0.2138
 6MB  C09  C  CR16  0  -0.333  -1.3026  -0.3194  -0.9481
 6MB  C10  C  CR16  0  -0.208  -2.5719  -0.8199  -1.1089
 6MB  C11  C  CR6   0  -0.256  -3.1338  -1.6215  -0.1139
 6MB  C12  C  CR16  0  -0.218  -2.4118  -1.9092   1.0402
 6MB  C13  C  CR16  0  -0.350  -1.1390  -1.4055   1.2070
 6MB  S01  S  S     0   1.346  -4.7898  -2.1515  -0.2570
 6MB  N07  N  NC1   0  -0.817  -5.7274  -0.9534   0.4761
 6MB  C14  C  CR5   0   0.545  -5.7284   0.3064  -0.0993
 6MB  O02  O  OS    0  -0.642  -5.1726  -2.1314  -1.6560
 6MB  O03  O  OS    0  -0.646  -5.0029  -3.3322   0.5584
 6MB  C15  C  CR5   0  -0.129  -4.9884   1.4215   0.1094
 6MB  C16  C  CR5   0   0.256  -5.5495   2.3441  -0.8193
 6MB  N08  N  N     0  -0.174  -6.5128   1.7980  -1.5054
 6MB  O04  O  O     0  -0.330  -6.6402   0.5230  -1.0552
 6MB  C17  C  CH3   0  -0.732  -3.8651   1.6585   1.0514
 6MB  C18  C  CH3   0  -0.736  -5.1313   3.7510  -1.0431
 6MB  H1   H  HCR6  0   0.282   2.7580   1.9323   2.6953
 6MB  H2   H  HCH2  0   0.267   1.5482  -1.2600   1.8440
 6MB  H3   H  HCH2  0   0.257   1.0377   0.3385   2.3699
 6MB  H4   H  HNR6  0   0.434   7.5920  -0.4066  -1.5373
 6MB  H5   H  HNH2  0   0.424   9.2232   1.1020  -1.0560
 6MB  H6   H  HNH2  0   0.421   8.9559   2.3303   0.1234
 6MB  H7   H  HNH1  0   0.398   0.9852   0.5866  -0.3417
 6MB  H8   H  HCR6  0   0.274  -0.8683   0.2942  -1.7276
 6MB  H9   H  HCR6  0   0.283  -3.1190  -0.5885  -2.0126
 6MB  H10  H  HCR6  0   0.284  -2.8367  -2.5261   1.8214
 6MB  H11  H  HCR6  0   0.283  -0.6033  -1.6452   2.1150
 6MB  H12  H  HNC1  0   0.431  -5.6739  -0.9697   1.4895
 6MB  H13  H  HCH3  0   0.253  -2.9880   2.0340   0.5234
 6MB  H14  H  HCH3  0   0.259  -4.1322   2.3970   1.8087
 6MB  H15  H  HCH3  0   0.248  -3.5692   0.7448   1.5648
 6MB  H16  H  HCH3  0   0.259  -4.0743   3.8013  -1.3072
 6MB  H17  H  HCH3  0   0.264  -5.7087   4.2100  -1.8429
 6MB  H18  H  HCH3  0   0.261  -5.2675   4.3417  -0.1366

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
 6MB  O01  C06  double    1.212  0.020  1.212
 6MB  O02  S01  double    1.451  0.020  1.451
 6MB  N04  C06  single    1.378  0.020  1.378
 6MB  N04  C07  single    1.369  0.020  1.369
 6MB  O03  S01  double    1.451  0.020  1.451
 6MB  C06  C01  single    1.465  0.020  1.465
 6MB  N05  C07  single    1.330  0.020  1.330
 6MB  S01  C11  single    1.745  0.020  1.745
 6MB  S01  N07  single    1.689  0.020  1.689
 6MB  C07  N03  double    1.306  0.020  1.306
 6MB  C01  N02  aromatic  1.324  0.020  1.324
 6MB  C01  C02  aromatic  1.408  0.020  1.408
 6MB  C11  C12  aromatic  1.391  0.020  1.391
 6MB  C11  C10  aromatic  1.396  0.020  1.396
 6MB  N07  C14  single    1.385  0.020  1.385
 6MB  N02  C04  aromatic  1.317  0.020  1.317
 6MB  C12  C13  aromatic  1.379  0.020  1.379
 6MB  C10  C09  aromatic  1.374  0.020  1.374
 6MB  N03  C02  single    1.349  0.020  1.349
 6MB  C02  N01  aromatic  1.341  0.020  1.341
 6MB  C13  C08  aromatic  1.408  0.020  1.408
 6MB  C09  C08  aromatic  1.410  0.020  1.410
 6MB  C04  C05  single    1.500  0.020  1.500
 6MB  C04  C03  aromatic  1.403  0.020  1.403
 6MB  C08  N06  single    1.352  0.020  1.352
 6MB  C14  O04  aromatic  1.339  0.020  1.339
 6MB  C14  C15  aromatic  1.354  0.020  1.354
 6MB  C05  N06  single    1.443  0.020  1.443
 6MB  O04  N08  aromatic  1.358  0.020  1.358
 6MB  N01  C03  aromatic  1.313  0.020  1.313
 6MB  C17  C15  single    1.485  0.020  1.485
 6MB  C15  C16  aromatic  1.424  0.020  1.424
 6MB  N08  C16  aromatic  1.303  0.020  1.303
 6MB  C16  C18  single    1.485  0.020  1.485
 6MB  C03  H1   single    0.930  0.020  1.080
 6MB  C05  H2   single    0.970  0.020  1.090
 6MB  C05  H3   single    0.970  0.020  1.090
 6MB  N04  H4   single    0.860  0.020  1.020
 6MB  N05  H5   single    0.860  0.020  1.020
 6MB  N05  H6   single    0.860  0.020  1.020
 6MB  N06  H7   single    0.860  0.020  1.020
 6MB  C09  H8   single    0.930  0.020  1.080
 6MB  C10  H9   single    0.930  0.020  1.080
 6MB  C12  H10  single    0.930  0.020  1.080
 6MB  C13  H11  single    0.930  0.020  1.080
 6MB  N07  H12  single    0.890  0.020  1.040
 6MB  C17  H13  single    0.970  0.020  1.090
 6MB  C17  H14  single    0.970  0.020  1.090
 6MB  C17  H15  single    0.970  0.020  1.090
 6MB  C18  H16  single    0.970  0.020  1.090
 6MB  C18  H17  single    0.970  0.020  1.090
 6MB  C18  H18  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
 6MB  C06  C01  N02  118.39  3.000
 6MB  N02  C01  C02  122.69  3.000
 6MB  C06  C01  C02  118.92  3.000
 6MB  N03  C02  N01  117.34  3.000
 6MB  N01  C02  C01  119.21  3.000
 6MB  N03  C02  C01  123.45  3.000
 6MB  C03  N01  C02  117.38  3.000
 6MB  H1   C03  C04  119.81  3.000
 6MB  H1   C03  N01  117.09  3.000
 6MB  C04  C03  N01  123.11  3.000
 6MB  C05  C04  N02  118.51  3.000
 6MB  C05  C04  C03  121.52  3.000
 6MB  N02  C04  C03  119.97  3.000
 6MB  C04  N02  C01  117.64  3.000
 6MB  H3   C05  H2   106.88  3.000
 6MB  H3   C05  N06  111.68  3.000
 6MB  H2   C05  N06  109.64  3.000
 6MB  H3   C05  C04  109.59  3.000
 6MB  H2   C05  C04  108.64  3.000
 6MB  N06  C05  C04  110.30  3.000
 6MB  O01  C06  N04  121.77  3.000
 6MB  N04  C06  C01  112.62  3.000
 6MB  O01  C06  C01  125.61  3.000
 6MB  C07  N03  C02  117.31  3.000
 6MB  H4   N04  C07  119.12  3.000
 6MB  H4   N04  C06  116.44  3.000
 6MB  C07  N04  C06  124.44  3.000
 6MB  N05  C07  N04  116.66  3.000
 6MB  N05  C07  N03  120.09  3.000
 6MB  N04  C07  N03  123.26  3.000
 6MB  H6   N05  H5   118.03  3.000
 6MB  H6   N05  C07  119.04  3.000
 6MB  H5   N05  C07  122.92  3.000
 6MB  H7   N06  C08  116.99  3.000
 6MB  H7   N06  C05  117.11  3.000
 6MB  C08  N06  C05  123.64  3.000
 6MB  C13  C08  C09  118.26  3.000
 6MB  C09  C08  N06  119.58  3.000
 6MB  C13  C08  N06  122.15  3.000
 6MB  H8   C09  C10  119.52  3.000
 6MB  H8   C09  C08  119.46  3.000
 6MB  C10  C09  C08  121.02  3.000
 6MB  H9   C10  C11  120.99  3.000
 6MB  H9   C10  C09  119.16  3.000
 6MB  C11  C10  C09  119.85  3.000
 6MB  S01  C11  C12  119.85  3.000
 6MB  C12  C11  C10  120.08  3.000
 6MB  S01  C11  C10  119.87  3.000
 6MB  H10  C12  C13  118.90  3.000
 6MB  H10  C12  C11  120.85  3.000
 6MB  C13  C12  C11  120.24  3.000
 6MB  H11  C13  C12  118.55  3.000
 6MB  H11  C13  C08  120.91  3.000
 6MB  C12  C13  C08  120.54  3.000
 6MB  O03  S01  O02  120.97  3.000
 6MB  O03  S01  N07  104.59  3.000
 6MB  O02  S01  N07  105.21  3.000
 6MB  N07  S01  C11  106.01  3.000
 6MB  O03  S01  C11  109.91  3.000
 6MB  O02  S01  C11  108.99  3.000
 6MB  H12  N07  C14  115.44  3.000
 6MB  H12  N07  S01  113.13  3.000
 6MB  C14  N07  S01  117.73  3.000
 6MB  O04  C14  C15  110.42  3.000
 6MB  C15  C14  N07  133.19  3.000
 6MB  O04  C14  N07  116.38  3.000
 6MB  C17  C15  C16  127.45  3.000
 6MB  C16  C15  C14  102.57  3.000
 6MB  C17  C15  C14  129.97  3.000
 6MB  C18  C16  N08  121.74  3.000
 6MB  C18  C16  C15  126.96  3.000
 6MB  N08  C16  C15  111.29  3.000
 6MB  O04  N08  C16  106.76  3.000
 6MB  N08  O04  C14  108.95  3.000
 6MB  H15  C17  H14  107.89  3.000
 6MB  H15  C17  H13  107.37  3.000
 6MB  H14  C17  H13  107.46  3.000
 6MB  H15  C17  C15  111.75  3.000
 6MB  H14  C17  C15  111.30  3.000
 6MB  H13  C17  C15  110.87  3.000
 6MB  H18  C18  H17  108.43  3.000
 6MB  H18  C18  H16  107.30  3.000
 6MB  H17  C18  H16  108.48  3.000
 6MB  H18  C18  C16  110.66  3.000
 6MB  H17  C18  C16  111.17  3.000
 6MB  H16  C18  C16  110.68  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
 6MB  CONST_01  C03  C04  N02  C01    0.00   0.0  0
 6MB  CONST_02  C03  N01  C02  C01    0.00   0.0  0
 6MB  CONST_03  C04  N02  C01  C02    0.00   0.0  0
 6MB  CONST_04  C04  C03  N01  C02    0.00   0.0  0
 6MB  CONST_05  N02  C01  C02  N01    0.00   0.0  0
 6MB  CONST_06  N02  C04  C03  N01    0.00   0.0  0
 6MB  CONST_07  C11  C12  C13  C08    0.00   0.0  0
 6MB  CONST_08  C11  C10  C09  C08    0.00   0.0  0
 6MB  CONST_09  C12  C11  C10  C09    0.00   0.0  0
 6MB  CONST_10  C12  C13  C08  C09    0.00   0.0  0
 6MB  CONST_11  C13  C12  C11  C10    0.00   0.0  0
 6MB  CONST_12  C13  C08  C09  C10    0.00   0.0  0
 6MB  CONST_13  C16  N08  O04  C14    0.00   0.0  0
 6MB  CONST_14  N08  C16  C15  C14    0.00   0.0  0
 6MB  CONST_15  N08  O04  C14  C15    0.00   0.0  0
 6MB  CONST_16  O04  N08  C16  C15    0.00   0.0  0
 6MB  CONST_17  O04  C14  C15  C16    0.00   0.0  0
 6MB  CONST_18  C07  N04  C06  C01    0.00   0.0  0
 6MB  CONST_19  N04  C07  N03  C02    0.00   0.0  0
 6MB  CONST_20  N03  C07  N04  C06    0.00   0.0  0
 6MB  CONST_21  C05  C04  N02  C01  180.00   0.0  0
 6MB  CONST_22  C05  C04  C03  N01  180.00   0.0  0
 6MB  CONST_23  C12  C13  C08  N06  180.00   0.0  0
 6MB  CONST_24  C10  C09  C08  N06  180.00   0.0  0
 6MB  CONST_25  S01  C11  C10  C09  180.00   0.0  0
 6MB  CONST_26  S01  C11  C12  C13  180.00   0.0  0
 6MB  CONST_27  N08  O04  C14  N07  180.00   0.0  0
 6MB  CONST_28  C16  C15  C14  N07  180.00   0.0  0
 6MB  CONST_29  C18  C16  C15  C14  180.00   0.0  0
 6MB  CONST_30  C17  C15  C16  N08  180.00   0.0  0
 6MB  CONST_31  C17  C15  C14  O04  180.00   0.0  0
 6MB  CONST_32  C18  C16  N08  O04  180.00   0.0  0
 6MB  CONST_33  N05  C07  N03  C02  180.00   0.0  0
 6MB  CONST_34  N05  C07  N04  C06  180.00   0.0  0
 6MB  CONST_35  O01  C06  N04  C07  180.00   0.0  0
 6MB  CONST_36  H1   C03  N01  C02  180.00   0.0  0
 6MB  CONST_37  H10  C12  C13  C08  180.00   0.0  0
 6MB  CONST_38  H9   C10  C09  C08  180.00   0.0  0
 6MB  CONST_39  H11  C13  C08  C09  180.00   0.0  0
 6MB  CONST_40  H8   C09  C10  C11  180.00   0.0  0
 6MB  CONST_41  H4   N04  C06  C01  180.00   0.0  0
 6MB  CONST_42  C13  C08  N06  C05    0.00   0.0  0
 6MB  CONST_43  C09  C08  N06  C05  180.00   0.0  0
 6MB  CONST_46  H7   N06  C08  C09    0.00   0.0  0
 6MB  CONST_48  H5   N05  C07  N03  180.00   0.0  0
 6MB  CONST_49  H6   N05  C07  N03    0.00   0.0  0
 6MB  Var_01    N06  C05  C04  C03  116.78  30.0  2
 6MB  Var_02    C08  N06  C05  C04  173.51  30.0  3
 6MB  Var_03    O02  S01  C11  C10   23.61  30.0  2
 6MB  Var_04    C14  N07  S01  C11   64.23  30.0  3
 6MB  Var_05    H13  C17  C15  C14  125.86  30.0  2
 6MB  Var_06    H16  C18  C16  C15   57.07  30.0  2

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
 6MB  plan-1  N07  0.020
 6MB  plan-1  C14  0.020
 6MB  plan-1  C15  0.020
 6MB  plan-1  C16  0.020
 6MB  plan-1  N08  0.020
 6MB  plan-1  O04  0.020
 6MB  plan-1  C17  0.020
 6MB  plan-1  C18  0.020
 6MB  plan-2  N06  0.020
 6MB  plan-2  C08  0.020
 6MB  plan-2  C09  0.020
 6MB  plan-2  C10  0.020
 6MB  plan-2  C11  0.020
 6MB  plan-2  C12  0.020
 6MB  plan-2  C13  0.020
 6MB  plan-2  S01  0.020
 6MB  plan-2  H8   0.020
 6MB  plan-2  H9   0.020
 6MB  plan-2  H10  0.020
 6MB  plan-2  H11  0.020
 6MB  plan-3  C01  0.020
 6MB  plan-3  C02  0.020
 6MB  plan-3  N01  0.020
 6MB  plan-3  C03  0.020
 6MB  plan-3  C04  0.020
 6MB  plan-3  N02  0.020
 6MB  plan-3  C05  0.020
 6MB  plan-3  C06  0.020
 6MB  plan-3  N03  0.020
 6MB  plan-3  N04  0.020
 6MB  plan-3  C07  0.020
 6MB  plan-3  O01  0.020
 6MB  plan-3  N05  0.020
 6MB  plan-3  H1   0.020
 6MB  plan-3  H4   0.020
 6MB  plan-3  H5   0.020
 6MB  plan-3  H6   0.020
 6MB  plan-4  C05  0.020
 6MB  plan-4  N06  0.020
 6MB  plan-4  C08  0.020
 6MB  plan-4  H7   0.020
 6MB  plan-5  S01  0.020
 6MB  plan-5  N07  0.020
 6MB  plan-5  C14  0.020
 6MB  plan-5  H12  0.020

