# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:08:25 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: ({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(NC(=O)CSCC(O)=O)c1Br
#
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
 KW1  KW1  '({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid'  ligand  24  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KW1
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
 KW1  C11   C   CH2    0  -0.708  -2.0735   0.3447  -0.0030
 KW1  C13   C   CH2    0  -0.684  -4.7073   1.0318  -0.0610
 KW1  C14   C   C      0   0.433  -6.1984   0.6532   0.0046
 KW1  C02   C   CR5    0   0.491   3.6193  -1.2642  -0.0149
 KW1  C05   C   CR5    0   0.572   1.4625  -0.8425  -0.0001
 KW1  C06   C   CR5    0  -0.431   2.7468  -0.2280  -0.0062
 KW1  C09   C   C      0   0.556  -0.9820  -0.6967   0.0316
 KW1  N04   N   N      0  -0.186   1.5712  -2.1410  -0.0055
 KW1  N08   N   NH1    0  -0.731   0.2752  -0.1546   0.0063
 KW1  O03   O   O      0  -0.336   2.9197  -2.3953  -0.0141
 KW1  O10   O   O      0  -0.422  -1.1919  -1.8864   0.0740
 KW1  O15   O   O      0  -0.597  -6.4610  -0.5516   0.1695
 KW1  O16   O   OC    -1  -0.611  -6.9969   1.5989  -0.1149
 KW1  S12   S   S2     0  -0.008  -3.6921  -0.4537   0.1193
 KW1  BR    BR  BR     0   0.007   3.1228   1.5853   0.0022
 KW1  H112  H   HCH2   0   0.301  -1.9260   1.0588   0.8125
 KW1  H111  H   HCH2   0   0.304  -1.9947   0.9129  -0.9354
 KW1  H132  H   HCH2   0   0.266  -4.4872   1.5202  -1.0141
 KW1  H131  H   HCH2   0   0.266  -4.4715   1.7518   0.7272
 KW1  H012  H   HCH3   0   0.282   5.4617  -1.6565   0.9678
 KW1  H013  H   HCH3   0   0.280   5.4464  -2.0657  -0.7475
 KW1  H011  H   HCH3   0   0.268   5.5299  -0.3760  -0.2429
 KW1  H081  H   HNH1   0   0.429   0.3446   0.8529  -0.0177
 KW1  C01   C   CH3    0  -0.741   5.0941  -1.3448  -0.0106

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
 KW1  O03  N04   aromatic  1.372  0.020  1.372
 KW1  O03  C02   aromatic  1.330  0.020  1.330
 KW1  N04  C05   aromatic  1.303  0.020  1.303
 KW1  C02  C01   single    1.477  0.020  1.477
 KW1  C02  C06   aromatic  1.355  0.020  1.355
 KW1  C05  C06   aromatic  1.424  0.020  1.424
 KW1  C05  N08   single    1.372  0.020  1.372
 KW1  C06  BR    single    1.852  0.020  1.852
 KW1  N08  C09   single    1.369  0.020  1.369
 KW1  O10  C09   double    1.209  0.020  1.209
 KW1  C09  C11   single    1.509  0.020  1.509
 KW1  O15  C14   deloc     1.244  0.020  1.244
 KW1  C11  S12   single    1.809  0.020  1.809
 KW1  C14  C13   single    1.540  0.020  1.540
 KW1  C14  O16   deloc     1.243  0.020  1.243
 KW1  C13  S12   single    1.808  0.020  1.808
 KW1  C11  H112  single    0.970  0.020  1.090
 KW1  C11  H111  single    0.970  0.020  1.090
 KW1  C13  H132  single    0.970  0.020  1.090
 KW1  C13  H131  single    0.970  0.020  1.090
 KW1  C01  H012  single    0.970  0.020  1.090
 KW1  C01  H013  single    0.970  0.020  1.090
 KW1  C01  H011  single    0.970  0.020  1.090
 KW1  N08  H081  single    0.860  0.020  1.020

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
 KW1  H111  C11  H112  106.64  3.000
 KW1  H111  C11  S12   110.55  3.000
 KW1  H112  C11  S12   111.00  3.000
 KW1  H111  C11  C09   109.01  3.000
 KW1  H112  C11  C09   109.63  3.000
 KW1  S12   C11  C09   109.94  3.000
 KW1  H131  C13  H132  106.91  3.000
 KW1  H131  C13  S12   110.36  3.000
 KW1  H132  C13  S12   109.93  3.000
 KW1  H131  C13  C14   109.88  3.000
 KW1  H132  C13  C14   110.00  3.000
 KW1  S12   C13  C14   109.72  3.000
 KW1  O16   C14  O15   127.86  3.000
 KW1  O16   C14  C13   115.52  3.000
 KW1  O15   C14  C13   116.63  3.000
 KW1  O03   C02  C06   108.16  3.000
 KW1  C06   C02  C01   133.22  3.000
 KW1  O03   C02  C01   118.61  3.000
 KW1  N08   C05  N04   124.87  3.000
 KW1  N08   C05  C06   124.34  3.000
 KW1  N04   C05  C06   110.78  3.000
 KW1  BR    C06  C05   127.29  3.000
 KW1  BR    C06  C02   128.19  3.000
 KW1  C05   C06  C02   104.53  3.000
 KW1  O10   C09  N08   123.35  3.000
 KW1  O10   C09  C11   123.67  3.000
 KW1  N08   C09  C11   112.98  3.000
 KW1  O03   N04  C05   105.47  3.000
 KW1  H081  N08  C09   117.29  3.000
 KW1  H081  N08  C05   116.13  3.000
 KW1  C09   N08  C05   126.58  3.000
 KW1  N04   O03  C02   111.06  3.000
 KW1  C13   S12  C11    97.65  3.000
 KW1  H011  C01  H013  108.38  3.000
 KW1  H011  C01  H012  108.13  3.000
 KW1  H013  C01  H012  107.97  3.000
 KW1  H011  C01  C02   110.55  3.000
 KW1  H013  C01  C02   110.92  3.000
 KW1  H012  C01  C02   110.78  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
 KW1  CONST_01  C05   N04  O03  C02     0.00   0.0  0
 KW1  CONST_02  N04   C05  C06  C02     0.00   0.0  0
 KW1  CONST_03  O03   C02  C06  C05     0.00   0.0  0
 KW1  CONST_04  N04   O03  C02  C06     0.00   0.0  0
 KW1  CONST_05  O03   N04  C05  C06     0.00   0.0  0
 KW1  CONST_06  N04   O03  C02  C01   180.00   0.0  0
 KW1  CONST_07  C05   C06  C02  C01   180.00   0.0  0
 KW1  CONST_08  N08   C05  C06  C02   180.00   0.0  0
 KW1  CONST_09  BR    C06  C05  N04   180.00   0.0  0
 KW1  CONST_10  O03   N04  C05  N08   180.00   0.0  0
 KW1  CONST_11  BR    C06  C02  O03   180.00   0.0  0
 KW1  CONST_12  C09   N08  C05  C06   180.00   0.0  0
 KW1  CONST_13  N04   C05  N08  C09     0.00   0.0  0
 KW1  CONST_14  H081  N08  C05  C06     0.00   0.0  0
 KW1  CONST_15  C05   N08  C09  C11   180.00   0.0  0
 KW1  CONST_16  O10   C09  N08  C05     0.00   0.0  0
 KW1  Var_01    H012  C01  C02  C06   105.93  30.0  2
 KW1  Var_02    C14   C13  S12  C11   179.97  30.0  1
 KW1  Var_03    C09   C11  S12  C13  -176.50  30.0  1
 KW1  Var_04    S12   C11  C09  N08  -177.10  30.0  3
 KW1  Var_05    S12   C13  C14  O15     0.32  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
 KW1  plan-1  C02   0.020
 KW1  plan-1  C05   0.020
 KW1  plan-1  C06   0.020
 KW1  plan-1  N04   0.020
 KW1  plan-1  N08   0.020
 KW1  plan-1  O03   0.020
 KW1  plan-1  BR    0.020
 KW1  plan-1  C01   0.020
 KW1  plan-2  C11   0.020
 KW1  plan-2  C05   0.020
 KW1  plan-2  C09   0.020
 KW1  plan-2  N08   0.020
 KW1  plan-2  O10   0.020
 KW1  plan-2  H081  0.020
 KW1  plan-3  C13   0.020
 KW1  plan-3  C14   0.020
 KW1  plan-3  O15   0.020
 KW1  plan-3  O16   0.020

