# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 04:40:27 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-methylpyrimidine-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccnc(n1)[S](N)(=O)=O
#
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
 XCZ  XCZ  4-methylpyrimidine-2-sulfonamide  ligand  18  11  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XCZ
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
 XCZ  C11   C  CR16  0  -0.303  -2.6396  -0.8471  -0.1633
 XCZ  C10   C  CR16  0  -0.015  -1.6153  -1.7714  -0.2889
 XCZ  C2    C  CR6   0   0.355  -2.2916   0.4863   0.0056
 XCZ  C4    C  CR6   0   0.142  -0.1292  -0.1250  -0.0801
 XCZ  C1    C  CH3   0  -0.762  -3.3039   1.5708   0.1487
 XCZ  N9    N  N     0  -0.394  -0.3389  -1.4131  -0.2495
 XCZ  N3    N  N     0  -0.434  -1.0004   0.8400   0.0479
 XCZ  N6    N  NC2   0  -0.915   2.1526  -0.0584  -1.4872
 XCZ  O7    O  OS    0  -0.651   1.6940   1.7539   0.2129
 XCZ  O8    O  OS    0  -0.668   2.2153  -0.6034   0.9541
 XCZ  S5    S  S     0   1.379   1.6170   0.3206   0.0069
 XCZ  H11   H  HCR6  0   0.293  -3.6734  -1.1587  -0.2001
 XCZ  H10   H  HCR6  0   0.290  -1.8286  -2.8245  -0.4258
 XCZ  H11C  H  HCH3  0   0.248  -3.2409   2.0158   1.1429
 XCZ  H12C  H  HCH3  0   0.290  -3.1128   2.3644  -0.5732
 XCZ  H13C  H  HCH3  0   0.275  -4.3152   1.1973   0.0064
 XCZ  H61   H  HNC2  0   0.427   2.3605   0.7333  -2.0820
 XCZ  H62   H  HNC2  0   0.442   2.8660  -0.7753  -1.5095

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
 XCZ  C11  C10   aromatic  1.385  0.020  1.385
 XCZ  C11  C2    aromatic  1.388  0.020  1.388
 XCZ  C10  N9    aromatic  1.326  0.020  1.326
 XCZ  C2   C1    single    1.490  0.020  1.490
 XCZ  C2   N3    aromatic  1.339  0.020  1.339
 XCZ  C4   N9    aromatic  1.316  0.020  1.316
 XCZ  C4   N3    aromatic  1.306  0.020  1.306
 XCZ  C4   S5    single    1.804  0.020  1.804
 XCZ  N6   S5    single    1.632  0.020  1.632
 XCZ  O7   S5    double    1.450  0.020  1.450
 XCZ  O8   S5    double    1.452  0.020  1.452
 XCZ  C11  H11   single    0.930  0.020  1.080
 XCZ  C10  H10   single    0.930  0.020  1.080
 XCZ  C1   H11C  single    0.970  0.020  1.090
 XCZ  C1   H12C  single    0.970  0.020  1.090
 XCZ  C1   H13C  single    0.970  0.020  1.090
 XCZ  N6   H61   single    0.890  0.020  1.040
 XCZ  N6   H62   single    0.890  0.020  1.040

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
 XCZ  H11   C11  C2    121.40  3.000
 XCZ  H11   C11  C10   120.80  3.000
 XCZ  C2    C11  C10   117.81  3.000
 XCZ  H10   C10  N9    117.12  3.000
 XCZ  H10   C10  C11   120.96  3.000
 XCZ  N9    C10  C11   121.91  3.000
 XCZ  N3    C2   C1    117.36  3.000
 XCZ  N3    C2   C11   119.94  3.000
 XCZ  C1    C2   C11   122.70  3.000
 XCZ  S5    C4   N3    117.27  3.000
 XCZ  S5    C4   N9    113.72  3.000
 XCZ  N3    C4   N9    129.00  3.000
 XCZ  H13C  C1   H12C  109.06  3.000
 XCZ  H13C  C1   H11C  108.24  3.000
 XCZ  H12C  C1   H11C  107.25  3.000
 XCZ  H13C  C1   C2    111.67  3.000
 XCZ  H12C  C1   C2    110.31  3.000
 XCZ  H11C  C1   C2    110.18  3.000
 XCZ  C4    N9   C10   114.93  3.000
 XCZ  C4    N3   C2    116.41  3.000
 XCZ  H62   N6   H61   113.37  3.000
 XCZ  H62   N6   S5    114.60  3.000
 XCZ  H61   N6   S5    115.08  3.000
 XCZ  O8    S5   O7    120.96  3.000
 XCZ  O8    S5   N6    108.31  3.000
 XCZ  O7    S5   N6    110.02  3.000
 XCZ  O8    S5   C4    105.84  3.000
 XCZ  O7    S5   C4    107.60  3.000
 XCZ  N6    S5   C4    102.48  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
 XCZ  CONST_01  C4    N9   C10  C11    0.00   0.0  0
 XCZ  CONST_02  C4    N3   C2   C11    0.00   0.0  0
 XCZ  CONST_03  N3    C2   C11  C10    0.00   0.0  0
 XCZ  CONST_04  N3    C4   N9   C10    0.00   0.0  0
 XCZ  CONST_05  N9    C10  C11  C2     0.00   0.0  0
 XCZ  CONST_06  N9    C4   N3   C2     0.00   0.0  0
 XCZ  CONST_07  C1    C2   C11  C10  180.00   0.0  0
 XCZ  CONST_08  S5    C4   N9   C10  180.00   0.0  0
 XCZ  CONST_09  S5    C4   N3   C2   180.00   0.0  0
 XCZ  CONST_10  C1    C2   N3   C4   180.00   0.0  0
 XCZ  CONST_11  H10   C10  C11  C2   180.00   0.0  0
 XCZ  CONST_12  H11   C11  C10  N9   180.00   0.0  0
 XCZ  Var_01    N6    S5   C4   N9    64.85  30.0  2
 XCZ  Var_02    H11C  C1   C2   C11  114.75  30.0  2
 XCZ  Var_03    H61   N6   S5   C4   107.92  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
 XCZ  plan-1  C11  0.020
 XCZ  plan-1  C10  0.020
 XCZ  plan-1  C2   0.020
 XCZ  plan-1  C4   0.020
 XCZ  plan-1  C1   0.020
 XCZ  plan-1  N9   0.020
 XCZ  plan-1  N3   0.020
 XCZ  plan-1  S5   0.020
 XCZ  plan-1  H11  0.020
 XCZ  plan-1  H10  0.020

