# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:25:03 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: {4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
#
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
 0SN  0SN  '{4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid'  ligand  60  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0SN
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
 0SN  C23   C  CR16   0  -0.295   -5.4156  -0.3477  -1.1668
 0SN  C27   C  CR16   0  -0.311   -5.8503  -0.8236   1.1288
 0SN  C24   C  CR16   0  -0.302   -6.6444   0.2861  -1.2666
 0SN  C26   C  CR16   0  -0.287   -7.0854  -0.1945   1.0254
 0SN  C5    C  CR16   0  -0.300    9.6357  -1.7777  -0.2462
 0SN  C6    C  CR16   0  -0.352    8.2730  -1.9490  -0.1543
 0SN  C8    C  CR16   0  -0.351    7.9118   0.4335   0.1063
 0SN  C22   C  CR6    0   0.122   -4.9945  -0.9149   0.0356
 0SN  C25   C  CR6    0   0.118   -7.5061   0.3753  -0.1728
 0SN  C4    C  CR56   0   0.327   10.1670  -0.4914  -0.1642
 0SN  C7    C  CR6    0   0.370    7.4000  -0.8572   0.0201
 0SN  C9    C  CR56   0  -0.219    9.2897   0.5862   0.0115
 0SN  C2    C  CR5    0   0.056   11.6772   1.1076  -0.1294
 0SN  C12   C  C      0   0.566    4.9714  -0.3308   0.1743
 0SN  C17   C  C      0   0.563    0.0232  -0.2771   0.2509
 0SN  C30   C  C      0   0.419  -10.1227  -1.1454   0.0333
 0SN  C33   C  C      0   0.411  -11.2671   0.7270  -1.1407
 0SN  C1    C  CH3    0  -0.729   12.9956   1.7919  -0.1700
 0SN  C21   C  CH2    0  -0.506   -3.6451  -1.5694   0.1447
 0SN  C28   C  CH2    0  -0.486   -8.8552   1.0228  -0.3090
 0SN  C14   C  CH2    0  -0.647    3.6444  -1.0582   0.2089
 0SN  C19   C  CH2    0  -0.591   -1.1491  -1.2382   0.2619
 0SN  C20   C  CH2    0  -0.409   -2.5027  -0.5532   0.1708
 0SN  C15   C  CH2    0  -0.225    2.4652  -0.1041   0.2715
 0SN  C29   C  CH1    0  -0.464   -9.8954   0.0654  -0.8910
 0SN  N3    N  N      0  -0.397   11.4997  -0.1600  -0.2394
 0SN  N11   N  NH1    0  -0.749    6.0401  -1.1658   0.1002
 0SN  N16   N  NH1    0  -0.653    1.2324  -0.8625   0.2812
 0SN  O13   O  O      0  -0.465    5.0589   0.8825   0.2071
 0SN  O18   O  O      0  -0.502   -0.1095   0.9385   0.2154
 0SN  O31   O  O      0  -0.624  -10.4446  -0.8762   1.2114
 0SN  O34   O  O      0  -0.606  -11.4133   1.9284  -0.8402
 0SN  O32   O  OC    -1  -0.624   -9.9879  -2.2887  -0.4456
 0SN  O35   O  OC    -1  -0.628  -12.1420  -0.0164  -1.6349
 0SN  S10   S  S2     0   0.203   10.2115   2.0488   0.0832
 0SN  H23   H  HCR6   0   0.237   -4.7715  -0.4017  -2.0380
 0SN  H24   H  HCR6   0   0.235   -6.9452   0.7172  -2.2155
 0SN  H27   H  HCR6   0   0.235   -5.5495  -1.2526   2.0785
 0SN  H26   H  HCR6   0   0.234   -7.7400  -0.1564   1.8878
 0SN  H8    H  HCR6   0   0.295    7.2708   1.2890   0.2405
 0SN  H211  H  HCH2   0   0.236   -3.6061  -2.1850   1.0477
 0SN  H212  H  HCH2   0   0.235   -3.4959  -2.2506  -0.6988
 0SN  H281  H  HCH2   0   0.217   -9.1979   1.3791   0.6634
 0SN  H282  H  HCH2   0   0.217   -8.7730   1.9008  -0.9540
 0SN  H11   H  HNH1   0   0.421    5.8293  -2.1525   0.0688
 0SN  H11C  H  HCH3   0   0.269   13.0489   2.4892  -1.0067
 0SN  H12C  H  HCH3   0   0.268   13.1685   2.3625   0.7428
 0SN  H13C  H  HCH3   0   0.268   13.7890   1.0559  -0.2782
 0SN  H141  H  HCH2   0   0.289    3.5702  -1.6947  -0.6787
 0SN  H142  H  HCH2   0   0.290    3.6344  -1.7335   1.0702
 0SN  H191  H  HCH2   0   0.264   -1.0290  -1.9429  -0.5680
 0SN  H192  H  HCH2   0   0.267   -1.0940  -1.8455   1.1719
 0SN  H16   H  HNH1   0   0.402    1.2831  -1.8675   0.3241
 0SN  H29   H  HCH1   0   0.200   -9.5265  -0.2998  -1.8572
 0SN  H201  H  HCH2   0   0.230   -2.5481   0.0631  -0.7304
 0SN  H202  H  HCH2   0   0.231   -2.6403   0.1247   1.0166
 0SN  H151  H  HCH2   0   0.241    2.5329   0.5204   1.1654
 0SN  H152  H  HCH2   0   0.242    2.4799   0.5665  -0.5898
 0SN  H5    H  HCR6   0   0.269   10.2886  -2.6296  -0.3833
 0SN  H6    H  HCR6   0   0.276    7.8608  -2.9488  -0.2216

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
 0SN  C23  C24   aromatic  1.386  0.020  1.386
 0SN  C23  C22   aromatic  1.395  0.020  1.395
 0SN  C27  C26   aromatic  1.390  0.020  1.390
 0SN  C27  C22   aromatic  1.391  0.020  1.391
 0SN  C24  C25   aromatic  1.395  0.020  1.395
 0SN  C26  C25   aromatic  1.392  0.020  1.392
 0SN  C5   C6    aromatic  1.376  0.020  1.376
 0SN  C5   C4    aromatic  1.394  0.020  1.394
 0SN  C6   C7    aromatic  1.409  0.020  1.409
 0SN  C8   C7    aromatic  1.391  0.020  1.391
 0SN  C8   C9    aromatic  1.390  0.020  1.390
 0SN  C22  C21   single    1.504  0.020  1.504
 0SN  C25  C28   single    1.503  0.020  1.503
 0SN  C4   C9    aromatic  1.401  0.020  1.401
 0SN  C4   N3    aromatic  1.375  0.020  1.375
 0SN  C7   N11   single    1.397  0.020  1.397
 0SN  C9   S10   aromatic  1.730  0.020  1.730
 0SN  C2   C1    single    1.486  0.020  1.486
 0SN  C2   N3    aromatic  1.285  0.020  1.285
 0SN  C2   S10   aromatic  1.755  0.020  1.755
 0SN  C12  C14   single    1.514  0.020  1.514
 0SN  C12  N11   single    1.358  0.020  1.358
 0SN  C12  O13   double    1.217  0.020  1.217
 0SN  C17  C19   single    1.516  0.020  1.516
 0SN  C17  N16   single    1.344  0.020  1.344
 0SN  C17  O18   double    1.223  0.020  1.223
 0SN  C30  C29   single    1.540  0.020  1.540
 0SN  C30  O31   deloc     1.251  0.020  1.251
 0SN  C30  O32   deloc     1.247  0.020  1.247
 0SN  C33  C29   single    1.543  0.020  1.543
 0SN  C33  O34   deloc     1.247  0.020  1.247
 0SN  C33  O35   deloc     1.250  0.020  1.250
 0SN  C21  C20   single    1.529  0.020  1.529
 0SN  C28  C29   single    1.529  0.020  1.529
 0SN  C14  C15   single    1.518  0.020  1.518
 0SN  C19  C20   single    1.520  0.020  1.520
 0SN  C15  N16   single    1.447  0.020  1.447
 0SN  C23  H23   single    0.930  0.020  1.080
 0SN  C24  H24   single    0.930  0.020  1.080
 0SN  C27  H27   single    0.930  0.020  1.080
 0SN  C26  H26   single    0.930  0.020  1.080
 0SN  C5   H5    single    0.930  0.020  1.080
 0SN  C6   H6    single    0.930  0.020  1.080
 0SN  C8   H8    single    0.930  0.020  1.080
 0SN  C21  H211  single    0.970  0.020  1.090
 0SN  C21  H212  single    0.970  0.020  1.090
 0SN  C28  H281  single    0.970  0.020  1.090
 0SN  C28  H282  single    0.970  0.020  1.090
 0SN  N11  H11   single    0.860  0.020  1.020
 0SN  C1   H11C  single    0.970  0.020  1.090
 0SN  C1   H12C  single    0.970  0.020  1.090
 0SN  C1   H13C  single    0.970  0.020  1.090
 0SN  C14  H141  single    0.970  0.020  1.090
 0SN  C14  H142  single    0.970  0.020  1.090
 0SN  C19  H191  single    0.970  0.020  1.090
 0SN  C19  H192  single    0.970  0.020  1.090
 0SN  N16  H16   single    0.860  0.020  1.020
 0SN  C29  H29   single    0.970  0.020  1.090
 0SN  C20  H201  single    0.970  0.020  1.090
 0SN  C20  H202  single    0.970  0.020  1.090
 0SN  C15  H151  single    0.970  0.020  1.090
 0SN  C15  H152  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
 0SN  H23   C23  C22   119.53  3.000
 0SN  H23   C23  C24   119.42  3.000
 0SN  C22   C23  C24   121.05  3.000
 0SN  H27   C27  C22   119.43  3.000
 0SN  H27   C27  C26   119.38  3.000
 0SN  C22   C27  C26   121.19  3.000
 0SN  H24   C24  C25   119.28  3.000
 0SN  H24   C24  C23   119.37  3.000
 0SN  C25   C24  C23   121.34  3.000
 0SN  H26   C26  C25   119.22  3.000
 0SN  H26   C26  C27   119.58  3.000
 0SN  C25   C26  C27   121.19  3.000
 0SN  H5    C5   C4    120.26  3.000
 0SN  H5    C5   C6    120.52  3.000
 0SN  C4    C5   C6    119.22  3.000
 0SN  H6    C6   C7    119.14  3.000
 0SN  H6    C6   C5    119.16  3.000
 0SN  C7    C6   C5    121.69  3.000
 0SN  H8    C8   C9    120.75  3.000
 0SN  H8    C8   C7    121.70  3.000
 0SN  C9    C8   C7    117.55  3.000
 0SN  C21   C22  C27   121.57  3.000
 0SN  C21   C22  C23   120.70  3.000
 0SN  C27   C22  C23   117.71  3.000
 0SN  C28   C25  C26   121.72  3.000
 0SN  C28   C25  C24   120.73  3.000
 0SN  C26   C25  C24   117.52  3.000
 0SN  N3    C4   C9    115.37  3.000
 0SN  N3    C4   C5    126.04  3.000
 0SN  C9    C4   C5    118.59  3.000
 0SN  N11   C7   C8    124.03  3.000
 0SN  N11   C7   C6    116.05  3.000
 0SN  C8    C7   C6    119.92  3.000
 0SN  S10   C9   C4    108.77  3.000
 0SN  S10   C9   C8    128.19  3.000
 0SN  C4    C9   C8    123.04  3.000
 0SN  S10   C2   N3    115.10  3.000
 0SN  S10   C2   C1    119.82  3.000
 0SN  N3    C2   C1    125.08  3.000
 0SN  O13   C12  N11   123.91  3.000
 0SN  O13   C12  C14   122.79  3.000
 0SN  N11   C12  C14   113.30  3.000
 0SN  O18   C17  N16   122.08  3.000
 0SN  O18   C17  C19   123.12  3.000
 0SN  N16   C17  C19   114.80  3.000
 0SN  O32   C30  O31   125.94  3.000
 0SN  O32   C30  C29   118.32  3.000
 0SN  O31   C30  C29   115.73  3.000
 0SN  O35   C33  O34   125.89  3.000
 0SN  O35   C33  C29   115.54  3.000
 0SN  O34   C33  C29   118.57  3.000
 0SN  H13C  C1   H12C  108.77  3.000
 0SN  H13C  C1   H11C  108.71  3.000
 0SN  H12C  C1   H11C  107.45  3.000
 0SN  H13C  C1   C2    109.77  3.000
 0SN  H12C  C1   C2    111.03  3.000
 0SN  H11C  C1   C2    111.02  3.000
 0SN  H212  C21  H211  106.33  3.000
 0SN  H212  C21  C20   108.96  3.000
 0SN  H211  C21  C20   109.47  3.000
 0SN  H212  C21  C22   109.72  3.000
 0SN  H211  C21  C22   109.69  3.000
 0SN  C20   C21  C22   112.48  3.000
 0SN  H282  C28  H281  106.70  3.000
 0SN  H282  C28  C29   109.25  3.000
 0SN  H281  C28  C29   109.27  3.000
 0SN  H282  C28  C25   109.41  3.000
 0SN  H281  C28  C25   110.00  3.000
 0SN  C29   C28  C25   112.06  3.000
 0SN  H142  C14  H141  106.18  3.000
 0SN  H142  C14  C15   110.38  3.000
 0SN  H141  C14  C15   110.25  3.000
 0SN  H142  C14  C12   108.81  3.000
 0SN  H141  C14  C12   108.68  3.000
 0SN  C15   C14  C12   112.33  3.000
 0SN  H192  C19  H191  105.50  3.000
 0SN  H192  C19  C20   110.15  3.000
 0SN  H191  C19  C20   110.02  3.000
 0SN  H192  C19  C17   108.58  3.000
 0SN  H191  C19  C17   108.51  3.000
 0SN  C20   C19  C17   113.74  3.000
 0SN  H202  C20  H201  106.46  3.000
 0SN  H202  C20  C19   110.21  3.000
 0SN  H201  C20  C19   109.91  3.000
 0SN  H202  C20  C21   109.36  3.000
 0SN  H201  C20  C21   109.25  3.000
 0SN  C19   C20  C21   111.52  3.000
 0SN  H152  C15  H151  107.07  3.000
 0SN  H152  C15  N16   109.79  3.000
 0SN  H151  C15  N16   110.30  3.000
 0SN  H152  C15  C14   110.06  3.000
 0SN  H151  C15  C14   110.17  3.000
 0SN  N16   C15  C14   109.43  3.000
 0SN  H29   C29  C28   108.36  3.000
 0SN  H29   C29  C33   107.41  3.000
 0SN  C28   C29  C33   113.45  3.000
 0SN  H29   C29  C30   108.45  3.000
 0SN  C28   C29  C30   111.36  3.000
 0SN  C33   C29  C30   107.63  3.000
 0SN  C2    N3   C4    111.53  3.000
 0SN  H11   N11  C12   116.00  3.000
 0SN  H11   N11  C7    114.68  3.000
 0SN  C12   N11  C7    129.29  3.000
 0SN  H16   N16  C15   118.70  3.000
 0SN  H16   N16  C17   118.75  3.000
 0SN  C15   N16  C17   122.55  3.000
 0SN  C2    S10  C9     89.23  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
 0SN  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 0SN  CONST_02  C26   C27  C22  C23     0.00   0.0  0
 0SN  CONST_03  C24   C25  C26  C27     0.00   0.0  0
 0SN  CONST_04  C24   C23  C22  C27     0.00   0.0  0
 0SN  CONST_05  C8    C7   C6   C5      0.00   0.0  0
 0SN  CONST_06  C8    C9   C4   C5      0.00   0.0  0
 0SN  CONST_07  S10   C9   C4   C5    180.00   0.0  0
 0SN  CONST_08  C2    N3   C4   C5    180.00   0.0  0
 0SN  CONST_09  C9    C4   C5   C6      0.00   0.0  0
 0SN  CONST_10  N3    C4   C5   C6    180.00   0.0  0
 0SN  CONST_11  C9    C8   C7   C6      0.00   0.0  0
 0SN  CONST_12  N3    C4   C9   C8    180.00   0.0  0
 0SN  CONST_13  C2    S10  C9   C8    180.00   0.0  0
 0SN  CONST_14  C25   C24  C23  C22     0.00   0.0  0
 0SN  CONST_15  C25   C26  C27  C22     0.00   0.0  0
 0SN  CONST_16  C7    C6   C5   C4      0.00   0.0  0
 0SN  CONST_17  C7    C8   C9   C4      0.00   0.0  0
 0SN  CONST_18  C2    S10  C9   C4      0.00   0.0  0
 0SN  CONST_19  S10   C2   N3   C4      0.00   0.0  0
 0SN  CONST_20  S10   C9   C8   C7    180.00   0.0  0
 0SN  CONST_21  C2    N3   C4   C9      0.00   0.0  0
 0SN  CONST_22  N3    C2   S10  C9      0.00   0.0  0
 0SN  CONST_23  S10   C9   C4   N3      0.00   0.0  0
 0SN  CONST_24  C28   C25  C24  C23   180.00   0.0  0
 0SN  CONST_25  C28   C25  C26  C27   180.00   0.0  0
 0SN  CONST_26  C21   C22  C23  C24   180.00   0.0  0
 0SN  CONST_27  C21   C22  C27  C26   180.00   0.0  0
 0SN  CONST_28  N11   C7   C6   C5    180.00   0.0  0
 0SN  CONST_29  C1    C2   N3   C4    180.00   0.0  0
 0SN  CONST_30  N11   C7   C8   C9    180.00   0.0  0
 0SN  CONST_31  C1    C2   S10  C9    180.00   0.0  0
 0SN  CONST_32  H27   C27  C22  C23   180.00   0.0  0
 0SN  CONST_33  H23   C23  C22  C27   180.00   0.0  0
 0SN  CONST_34  H26   C26  C25  C24   180.00   0.0  0
 0SN  CONST_35  H24   C24  C25  C26   180.00   0.0  0
 0SN  CONST_36  H8    C8   C7   C6    180.00   0.0  0
 0SN  CONST_37  H6    C6   C7   C8    180.00   0.0  0
 0SN  CONST_38  H5    C5   C6   C7    180.00   0.0  0
 0SN  CONST_39  C12   N11  C7   C6    180.00   0.0  0
 0SN  CONST_40  C12   N11  C7   C8      0.00   0.0  0
 0SN  CONST_41  H11   N11  C7   C6      0.00   0.0  0
 0SN  CONST_42  C14   C12  N11  C7    180.00   0.0  0
 0SN  CONST_43  O13   C12  N11  C7      0.00   0.0  0
 0SN  CONST_44  C15   N16  C17  C19   180.00   0.0  0
 0SN  CONST_45  O18   C17  N16  C15     0.00   0.0  0
 0SN  CONST_46  H16   N16  C17  C19     0.00   0.0  0
 0SN  Var_01    C20   C21  C22  C23    73.54  30.0  2
 0SN  Var_02    C29   C28  C25  C24    82.05  30.0  2
 0SN  Var_03    H11C  C1   C2   N3    118.62  30.0  2
 0SN  Var_04    C19   C20  C21  C22  -179.21  30.0  3
 0SN  Var_05    C30   C29  C28  C25    62.58  30.0  3
 0SN  Var_06    N16   C15  C14  C12   179.13  30.0  3
 0SN  Var_07    C21   C20  C19  C17   178.33  30.0  3
 0SN  Var_08    C14   C15  N16  C17  -175.85  30.0  1
 0SN  Var_09    O34   C33  C29  C30   122.57  30.0  2
 0SN  Var_10    O31   C30  C29  C33   -69.54  30.0  2
 0SN  Var_11    N16   C17  C19  C20  -177.68  30.0  1
 0SN  Var_12    N11   C12  C14  C15  -179.18  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
 0SN  plan-1  C23  0.020
 0SN  plan-1  C27  0.020
 0SN  plan-1  C24  0.020
 0SN  plan-1  C26  0.020
 0SN  plan-1  C22  0.020
 0SN  plan-1  C25  0.020
 0SN  plan-1  C21  0.020
 0SN  plan-1  C28  0.020
 0SN  plan-1  H23  0.020
 0SN  plan-1  H24  0.020
 0SN  plan-1  H27  0.020
 0SN  plan-1  H26  0.020
 0SN  plan-2  C5   0.020
 0SN  plan-2  C6   0.020
 0SN  plan-2  C8   0.020
 0SN  plan-2  C4   0.020
 0SN  plan-2  C7   0.020
 0SN  plan-2  C9   0.020
 0SN  plan-2  C2   0.020
 0SN  plan-2  C1   0.020
 0SN  plan-2  N3   0.020
 0SN  plan-2  N11  0.020
 0SN  plan-2  S10  0.020
 0SN  plan-2  H8   0.020
 0SN  plan-2  H5   0.020
 0SN  plan-2  H6   0.020
 0SN  plan-3  C7   0.020
 0SN  plan-3  C12  0.020
 0SN  plan-3  C14  0.020
 0SN  plan-3  N11  0.020
 0SN  plan-3  O13  0.020
 0SN  plan-3  H11  0.020
 0SN  plan-4  C17  0.020
 0SN  plan-4  C19  0.020
 0SN  plan-4  C15  0.020
 0SN  plan-4  N16  0.020
 0SN  plan-4  O18  0.020
 0SN  plan-4  H16  0.020
 0SN  plan-5  C30  0.020
 0SN  plan-5  C29  0.020
 0SN  plan-5  O31  0.020
 0SN  plan-5  O32  0.020
 0SN  plan-6  C33  0.020
 0SN  plan-6  C29  0.020
 0SN  plan-6  O34  0.020
 0SN  plan-6  O35  0.020

