# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 12:14:30 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
#
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
 0PL  0PL  '(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid'  ligand  56  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0PL
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
 0PL  C1    C   CH3    0  -0.545  -4.0903  -0.7912   2.4867
 0PL  N2    N   N      0  -0.538  -3.2017  -0.9453   1.3393
 0PL  C3    C   CH2    0  -0.438  -1.8014  -0.5915   1.5946
 0PL  C4    C   CR6    0   0.300  -0.8066  -1.4872   0.9144
 0PL  C5    C   CR16   0  -0.349   0.0870  -0.9667  -0.0085
 0PL  C6    C   CR6    0   0.197   1.0560  -1.7396  -0.6424
 0PL  C7    C   CR16   0  -0.363   1.1160  -3.0909  -0.3255
 0PL  C8    C   CR16   0  -0.179   0.2449  -3.6427   0.6051
 0PL  C9    C   CR6    0  -0.148  -0.7008  -2.8417   1.2187
 0PL  CL1   CL  CL     0  -0.129  -1.7503  -3.5495   2.4068
 0PL  C11   C   CH1    0  -0.391   1.9918  -1.0641  -1.6238
 0PL  C13   C   CH2    0  -0.587   2.8434  -2.0279  -2.4467
 0PL  C14   C   C      0   0.415   2.0362  -2.9704  -3.3613
 0PL  O15   O   O      0  -0.598   0.9641  -2.5304  -3.8180
 0PL  O16   O   OC    -1  -0.620   2.5457  -4.0851  -3.5969
 0PL  C17   C   CR6    0   0.166   2.8632  -0.0604  -0.9000
 0PL  C18   C   CR16   0  -0.294   3.6863  -0.4956   0.1710
 0PL  C19   C   CR16   0  -0.280   4.5241   0.3477   0.8602
 0PL  C20   C   CR56   0   0.373   4.5268   1.6833   0.4476
 0PL  N21   N   NR5    0  -0.374   5.1887   2.7917   0.8525
 0PL  C22   C   CH3    0  -0.531   6.1622   2.9180   1.9095
 0PL  N23   N   N      0  -0.069   4.8238   3.8343   0.1171
 0PL  N24   N   N      0  -0.335   3.9560   3.4748  -0.7524
 0PL  C25   C   CR56   0   0.146   3.7268   2.1389  -0.5991
 0PL  C26   C   CR16   0  -0.383   2.8800   1.2607  -1.2883
 0PL  S27   S   S      0   1.377  -3.8140  -0.4953  -0.1310
 0PL  O28   O   OS     0  -0.636  -2.8286  -0.8608  -1.1319
 0PL  O29   O   OS     0  -0.652  -5.1612  -1.0345  -0.2132
 0PL  C30   C   CR6    0  -0.196  -3.9321   1.2730  -0.0984
 0PL  C31   C   CR16   0  -0.240  -2.8801   2.0394  -0.5867
 0PL  C32   C   CR16   0  -0.243  -2.9594   3.4220  -0.5097
 0PL  C33   C   CR16   0  -0.235  -4.0790   4.0267   0.0456
 0PL  C34   C   CR16   0  -0.244  -5.1276   3.2512   0.5236
 0PL  C35   C   CR16   0  -0.236  -5.0613   1.8681   0.4530
 0PL  H11   H   HCH1   0   0.260   1.3649  -0.5115  -2.3290
 0PL  H1    H   HCH3   0   0.266  -3.6893  -1.3896   3.3019
 0PL  H1A   H   HCH3   0   0.240  -4.1718   0.2454   2.8260
 0PL  H1B   H   HCH3   0   0.269  -5.0815  -1.1709   2.2581
 0PL  H3    H   HCH2   0   0.278  -1.5926   0.4546   1.3447
 0PL  H3A   H   HCH2   0   0.295  -1.6696  -0.6647   2.6751
 0PL  H5    H   HCR6   0   0.239   0.0211   0.0899  -0.2469
 0PL  H7    H   HCR6   0   0.257   1.8355  -3.7437  -0.8013
 0PL  H8    H   HCR6   0   0.275   0.3104  -4.6942   0.8503
 0PL  H13   H   HCH2   0   0.254   3.4968  -1.4267  -3.0893
 0PL  H13A  H   HCH2   0   0.220   3.5171  -2.6037  -1.8060
 0PL  H18   H   HCR6   0   0.258   3.6492  -1.5384   0.4627
 0PL  H19   H   HCR6   0   0.280   5.1379  -0.0103   1.6757
 0PL  H22   H   HCH3   0   0.266   5.7124   2.6774   2.8709
 0PL  H22A  H   HCH3   0   0.266   7.0025   2.2506   1.7281
 0PL  H22B  H   HCH3   0   0.278   6.5189   3.9432   1.9277
 0PL  H26   H   HCR6   0   0.262   2.2608   1.6135  -2.1042
 0PL  H31   H   HCR6   0   0.287  -2.0130   1.5741  -1.0354
 0PL  H32   H   HCR6   0   0.274  -2.1454   4.0243  -0.8896
 0PL  H33   H   HCR6   0   0.273  -4.1374   5.1056   0.1019
 0PL  H34   H   HCR6   0   0.274  -6.0033   3.7221   0.9488
 0PL  H35   H   HCR6   0   0.285  -5.8867   1.2712   0.8165

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
 0PL  H1    C1    single    0.970  0.020  1.090
 0PL  H1A   C1    single    0.970  0.020  1.090
 0PL  C1    H1B   single    0.970  0.020  1.090
 0PL  C1    N2    single    1.459  0.020  1.459
 0PL  C3    N2    single    1.467  0.020  1.467
 0PL  N2    S27   single    1.655  0.020  1.655
 0PL  H3    C3    single    0.970  0.020  1.090
 0PL  C4    C3    single    1.501  0.020  1.501
 0PL  C3    H3A   single    0.970  0.020  1.090
 0PL  C5    C4    aromatic  1.386  0.020  1.386
 0PL  C4    C9    aromatic  1.392  0.020  1.392
 0PL  C6    C5    aromatic  1.392  0.020  1.392
 0PL  H5    C5    single    0.930  0.020  1.080
 0PL  C11   C6    single    1.515  0.020  1.515
 0PL  C6    C7    aromatic  1.389  0.020  1.389
 0PL  H7    C7    single    0.930  0.020  1.080
 0PL  C7    C8    aromatic  1.389  0.020  1.389
 0PL  C8    H8    single    0.930  0.020  1.080
 0PL  C8    C9    aromatic  1.383  0.020  1.383
 0PL  C9    CL1   single    1.736  0.020  1.736
 0PL  C13   C11   single    1.527  0.020  1.527
 0PL  C17   C11   single    1.514  0.020  1.514
 0PL  H11   C11   single    0.970  0.020  1.090
 0PL  C14   C13   single    1.541  0.020  1.541
 0PL  C13   H13   single    0.970  0.020  1.090
 0PL  C13   H13A  single    0.970  0.020  1.090
 0PL  O15   C14   deloc     1.246  0.020  1.246
 0PL  O16   C14   deloc     1.248  0.020  1.248
 0PL  C18   C17   aromatic  1.419  0.020  1.419
 0PL  C17   C26   aromatic  1.377  0.020  1.377
 0PL  C19   C18   aromatic  1.374  0.020  1.374
 0PL  H18   C18   single    0.930  0.020  1.080
 0PL  H19   C19   single    0.930  0.020  1.080
 0PL  C19   C20   aromatic  1.398  0.020  1.398
 0PL  N21   C20   aromatic  1.353  0.020  1.353
 0PL  C20   C25   aromatic  1.394  0.020  1.394
 0PL  C22   N21   single    1.443  0.020  1.443
 0PL  N21   N23   aromatic  1.327  0.020  1.327
 0PL  H22   C22   single    0.970  0.020  1.090
 0PL  H22B  C22   single    0.970  0.020  1.090
 0PL  C22   H22A  single    0.970  0.020  1.090
 0PL  N23   N24   aromatic  1.280  0.020  1.280
 0PL  C25   N24   aromatic  1.364  0.020  1.364
 0PL  C25   C26   aromatic  1.401  0.020  1.401
 0PL  C26   H26   single    0.930  0.020  1.080
 0PL  C30   S27   single    1.773  0.020  1.773
 0PL  S27   O28   double    1.451  0.020  1.451
 0PL  S27   O29   double    1.453  0.020  1.453
 0PL  C35   C30   aromatic  1.391  0.020  1.391
 0PL  C31   C30   aromatic  1.390  0.020  1.390
 0PL  C32   C31   aromatic  1.387  0.020  1.387
 0PL  C31   H31   single    0.930  0.020  1.080
 0PL  C33   C32   aromatic  1.388  0.020  1.388
 0PL  H32   C32   single    0.930  0.020  1.080
 0PL  H33   C33   single    0.930  0.020  1.080
 0PL  C33   C34   aromatic  1.389  0.020  1.389
 0PL  H34   C34   single    0.930  0.020  1.080
 0PL  C34   C35   aromatic  1.386  0.020  1.386
 0PL  C35   H35   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
 0PL  H1B   C1   H1A   109.19  3.000
 0PL  H1B   C1   H1    107.58  3.000
 0PL  H1A   C1   H1    108.43  3.000
 0PL  H1B   C1   N2    110.70  3.000
 0PL  H1A   C1   N2    112.91  3.000
 0PL  H1    C1   N2    107.86  3.000
 0PL  S27   N2   C3    116.24  3.000
 0PL  S27   N2   C1    116.39  3.000
 0PL  C3    N2   C1    114.77  3.000
 0PL  H3A   C3   H3    105.48  3.000
 0PL  H3A   C3   C4    109.18  3.000
 0PL  H3    C3   C4    109.87  3.000
 0PL  H3A   C3   N2    105.75  3.000
 0PL  C4    C3   N2    114.20  3.000
 0PL  H3    C3   N2    111.87  3.000
 0PL  C9    C4   C5    117.51  3.000
 0PL  C9    C4   C3    122.12  3.000
 0PL  C5    C4   C3    120.32  3.000
 0PL  H5    C5   C6    118.87  3.000
 0PL  H5    C5   C4    118.21  3.000
 0PL  C6    C5   C4    122.91  3.000
 0PL  C11   C6   C7    123.70  3.000
 0PL  C7    C6   C5    117.79  3.000
 0PL  C11   C6   C5    118.51  3.000
 0PL  H7    C7   C8    118.17  3.000
 0PL  C8    C7   C6    120.81  3.000
 0PL  H7    C7   C6    121.02  3.000
 0PL  H8    C8   C9    120.26  3.000
 0PL  C9    C8   C7    119.74  3.000
 0PL  H8    C8   C7    120.01  3.000
 0PL  CL1   C9   C8    118.74  3.000
 0PL  CL1   C9   C4    120.02  3.000
 0PL  C8    C9   C4    121.23  3.000
 0PL  H11   C11  C17   107.66  3.000
 0PL  H11   C11  C13   106.93  3.000
 0PL  C17   C11  C13   110.81  3.000
 0PL  H11   C11  C6    106.80  3.000
 0PL  C17   C11  C6    109.97  3.000
 0PL  C13   C11  C6    114.34  3.000
 0PL  H13A  C13  H13   105.37  3.000
 0PL  H13A  C13  C14   110.38  3.000
 0PL  H13   C13  C14   107.44  3.000
 0PL  H13A  C13  C11   111.11  3.000
 0PL  H13   C13  C11   107.59  3.000
 0PL  C14   C13  C11   114.43  3.000
 0PL  O16   C14  O15   126.70  3.000
 0PL  O16   C14  C13   116.38  3.000
 0PL  O15   C14  C13   116.89  3.000
 0PL  C26   C17  C18   119.99  3.000
 0PL  C26   C17  C11   120.55  3.000
 0PL  C18   C17  C11   119.44  3.000
 0PL  H18   C18  C19   118.46  3.000
 0PL  H18   C18  C17   118.58  3.000
 0PL  C19   C18  C17   122.96  3.000
 0PL  H19   C19  C20   122.52  3.000
 0PL  C20   C19  C18   116.07  3.000
 0PL  H19   C19  C18   121.40  3.000
 0PL  C25   C20  N21   103.75  3.000
 0PL  C25   C20  C19   122.19  3.000
 0PL  N21   C20  C19   134.06  3.000
 0PL  N23   N21  C22   121.52  3.000
 0PL  N23   N21  C20   110.08  3.000
 0PL  C22   N21  C20   128.40  3.000
 0PL  H22B  C22  H22A  109.16  3.000
 0PL  H22A  C22  H22   109.31  3.000
 0PL  H22B  C22  H22   109.25  3.000
 0PL  H22A  C22  N21   110.20  3.000
 0PL  H22B  C22  N21   108.46  3.000
 0PL  H22   C22  N21   110.43  3.000
 0PL  N24   N23  N21   110.01  3.000
 0PL  C25   N24  N23   108.22  3.000
 0PL  C26   C25  N24   131.31  3.000
 0PL  C26   C25  C20   120.76  3.000
 0PL  N24   C25  C20   107.94  3.000
 0PL  H26   C26  C25   120.79  3.000
 0PL  H26   C26  C17   121.18  3.000
 0PL  C25   C26  C17   118.03  3.000
 0PL  C30   S27  O29   108.02  3.000
 0PL  O29   S27  O28   119.80  3.000
 0PL  C30   S27  O28   108.01  3.000
 0PL  O29   S27  N2    106.99  3.000
 0PL  O28   S27  N2    107.04  3.000
 0PL  C30   S27  N2    106.23  3.000
 0PL  C35   C30  C31   121.19  3.000
 0PL  C31   C30  S27   119.54  3.000
 0PL  C35   C30  S27   119.24  3.000
 0PL  H31   C31  C32   119.85  3.000
 0PL  H31   C31  C30   121.02  3.000
 0PL  C32   C31  C30   119.13  3.000
 0PL  H32   C32  C33   120.32  3.000
 0PL  H32   C32  C31   119.51  3.000
 0PL  C33   C32  C31   120.16  3.000
 0PL  H33   C33  C34   119.87  3.000
 0PL  C34   C33  C32   120.21  3.000
 0PL  H33   C33  C32   119.91  3.000
 0PL  H34   C34  C35   119.54  3.000
 0PL  C35   C34  C33   120.22  3.000
 0PL  H34   C34  C33   120.24  3.000
 0PL  H35   C35  C34   119.80  3.000
 0PL  H35   C35  C30   121.12  3.000
 0PL  C34   C35  C30   119.08  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
 0PL  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 0PL  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 0PL  CONST_03  C8   C9   C4   C5     0.00   0.0  0
 0PL  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 0PL  CONST_05  C9   C4   C5   C6     0.00   0.0  0
 0PL  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 0PL  CONST_07  C20  C19  C18  C17    0.00   0.0  0
 0PL  CONST_08  C20  C25  C26  C17    0.00   0.0  0
 0PL  CONST_09  N24  C25  C26  C17  180.00   0.0  0
 0PL  CONST_10  C25  C26  C17  C18    0.00   0.0  0
 0PL  CONST_11  N21  C20  C19  C18  180.00   0.0  0
 0PL  CONST_12  C25  C20  C19  C18    0.00   0.0  0
 0PL  CONST_13  C26  C17  C18  C19    0.00   0.0  0
 0PL  CONST_14  N23  N21  C20  C19  180.00   0.0  0
 0PL  CONST_15  N24  C25  C20  C19  180.00   0.0  0
 0PL  CONST_16  C26  C25  C20  C19    0.00   0.0  0
 0PL  CONST_17  N24  N23  N21  C20    0.00   0.0  0
 0PL  CONST_18  N23  N24  C25  C20    0.00   0.0  0
 0PL  CONST_19  N24  C25  C20  N21    0.00   0.0  0
 0PL  CONST_20  C26  C25  C20  N21  180.00   0.0  0
 0PL  CONST_21  C25  N24  N23  N21    0.00   0.0  0
 0PL  CONST_22  C25  C20  N21  N23    0.00   0.0  0
 0PL  CONST_23  C26  C25  N24  N23  180.00   0.0  0
 0PL  CONST_24  C33  C34  C35  C30    0.00   0.0  0
 0PL  CONST_25  C33  C32  C31  C30    0.00   0.0  0
 0PL  CONST_26  C34  C35  C30  C31    0.00   0.0  0
 0PL  CONST_27  C34  C33  C32  C31    0.00   0.0  0
 0PL  CONST_28  C35  C30  C31  C32    0.00   0.0  0
 0PL  CONST_29  C35  C34  C33  C32    0.00   0.0  0
 0PL  CONST_30  C6   C5   C4   C3   180.00   0.0  0
 0PL  CONST_31  C8   C9   C4   C3   180.00   0.0  0
 0PL  CONST_32  C11  C6   C5   C4   180.00   0.0  0
 0PL  CONST_33  CL1  C9   C4   C5   180.00   0.0  0
 0PL  CONST_34  CL1  C9   C8   C7   180.00   0.0  0
 0PL  CONST_35  C11  C6   C7   C8   180.00   0.0  0
 0PL  CONST_36  C19  C18  C17  C11  180.00   0.0  0
 0PL  CONST_37  C25  C26  C17  C11  180.00   0.0  0
 0PL  CONST_38  C22  N21  C20  C19    0.00   0.0  0
 0PL  CONST_39  C25  C20  N21  C22  180.00   0.0  0
 0PL  CONST_40  N24  N23  N21  C22  180.00   0.0  0
 0PL  CONST_41  C34  C35  C30  S27  180.00   0.0  0
 0PL  CONST_42  C32  C31  C30  S27  180.00   0.0  0
 0PL  CONST_43  H8   C8   C9   C4   180.00   0.0  0
 0PL  CONST_44  H7   C7   C6   C5   180.00   0.0  0
 0PL  CONST_45  H5   C5   C6   C7   180.00   0.0  0
 0PL  CONST_46  H19  C19  C18  C17  180.00   0.0  0
 0PL  CONST_47  H26  C26  C17  C18  180.00   0.0  0
 0PL  CONST_48  H18  C18  C19  C20  180.00   0.0  0
 0PL  CONST_49  H34  C34  C35  C30  180.00   0.0  0
 0PL  CONST_50  H32  C32  C31  C30  180.00   0.0  0
 0PL  CONST_51  H35  C35  C30  C31  180.00   0.0  0
 0PL  CONST_52  H33  C33  C32  C31  180.00   0.0  0
 0PL  CONST_53  H31  C31  C32  C33  180.00   0.0  0
 0PL  Var_01    C5   C4   C3   N2   119.13  30.0  2
 0PL  Var_02    C35  C30  S27  N2   -85.07  30.0  2
 0PL  Var_03    H22  C22  N21  C20  -62.80  30.0  2
 0PL  Var_04    C4   C3   N2   C1   141.80  30.0  2
 0PL  Var_05    C30  S27  N2   C1    70.67  30.0  3
 0PL  Var_06    O15  C14  C13  C11   31.48  30.0  3
 0PL  Var_07    H1   C1   N2   C3   -56.40  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0PL  chir_01  C11  C6  C13  C17  positiv

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
 0PL  plan-1  C3   0.020
 0PL  plan-1  C4   0.020
 0PL  plan-1  C5   0.020
 0PL  plan-1  C6   0.020
 0PL  plan-1  C7   0.020
 0PL  plan-1  C8   0.020
 0PL  plan-1  C9   0.020
 0PL  plan-1  CL1  0.020
 0PL  plan-1  C11  0.020
 0PL  plan-1  H5   0.020
 0PL  plan-1  H7   0.020
 0PL  plan-1  H8   0.020
 0PL  plan-2  S27  0.020
 0PL  plan-2  C30  0.020
 0PL  plan-2  C31  0.020
 0PL  plan-2  C32  0.020
 0PL  plan-2  C33  0.020
 0PL  plan-2  C34  0.020
 0PL  plan-2  C35  0.020
 0PL  plan-2  H31  0.020
 0PL  plan-2  H32  0.020
 0PL  plan-2  H33  0.020
 0PL  plan-2  H34  0.020
 0PL  plan-2  H35  0.020
 0PL  plan-3  C11  0.020
 0PL  plan-3  C17  0.020
 0PL  plan-3  C18  0.020
 0PL  plan-3  C19  0.020
 0PL  plan-3  C20  0.020
 0PL  plan-3  N21  0.020
 0PL  plan-3  C22  0.020
 0PL  plan-3  N23  0.020
 0PL  plan-3  N24  0.020
 0PL  plan-3  C25  0.020
 0PL  plan-3  C26  0.020
 0PL  plan-3  H18  0.020
 0PL  plan-3  H19  0.020
 0PL  plan-3  H26  0.020
 0PL  plan-4  C13  0.020
 0PL  plan-4  C14  0.020
 0PL  plan-4  O15  0.020
 0PL  plan-4  O16  0.020

