# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 21:38:16 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3
#
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
 B4J  B4J  3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide  ligand  59  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B4J
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
 B4J  C1   C  CR6   0   0.333   5.9062   1.6106   0.7432
 B4J  C2   C  CR6   0   0.320   5.4346   2.3064  -0.3933
 B4J  C3   C  CR16  0  -0.374   4.4664   1.7224  -1.1932
 B4J  C4   C  CR16  0  -0.307   3.9693   0.4574  -0.8924
 B4J  C5   C  CR6   0  -0.044   4.4330  -0.2325   0.2145
 B4J  C6   C  CR16  0  -0.413   5.3942   0.3632   1.0400
 B4J  C7   C  C     0   0.535   3.9128  -1.5734   0.6076
 B4J  N8   N  NH1   0  -0.647   3.4396  -2.3331  -0.3999
 B4J  C9   C  CH2   0  -0.350   2.8097  -3.6169  -0.2211
 B4J  C10  C  CR6   0   0.126   1.3774  -3.6279  -0.6973
 B4J  C11  C  CR16  0  -0.301   0.8883  -4.7043  -1.4297
 B4J  C12  C  CR16  0  -0.224  -0.4331  -4.7299  -1.8536
 B4J  C13  C  CR16  0  -0.308  -1.2839  -3.6804  -1.5490
 B4J  C14  C  CR6   0  -0.022  -0.8085  -2.5966  -0.8115
 B4J  C15  C  CR16  0  -0.311   0.5213  -2.5757  -0.4006
 B4J  C16  C  C     0   0.569  -1.6511  -1.4224  -0.4638
 B4J  O17  O  O     0  -0.450  -1.1762  -0.3482  -0.1369
 B4J  O18  O  O2    0  -0.463   6.8436   2.2515   1.4621
 B4J  C19  C  CH3   0  -0.440   7.3700   1.6015   2.6017
 B4J  O20  O  O2    0  -0.456   5.9814   3.5117  -0.6003
 B4J  C21  C  CH3   0  -0.439   5.5478   4.2626  -1.7186
 B4J  O22  O  O     0  -0.488   3.9252  -1.9438   1.7744
 B4J  C23  C  CR56  0   0.335  -5.9028   0.3024  -0.1007
 B4J  C24  C  CR56  0  -0.297  -5.1660   1.3932   0.2123
 B4J  C25  C  C     0  -0.298  -5.7349   2.7333   0.5374
 B4J  N26  N  NR6   0  -0.420  -7.1538   2.6016   0.8146
 B4J  C27  C  C     0  -0.295  -7.8331   1.8185  -0.2046
 B4J  C28  C  C     0  -0.508  -7.3914   0.3602  -0.1533
 B4J  N29  N  NH1   0  -0.720  -2.9982  -1.5997  -0.5181
 B4J  C30  C  CR5   0   0.287  -3.9223  -0.6102  -0.2766
 B4J  S31  S  S2    0   0.228  -3.4827   1.0074   0.1660
 B4J  N32  N  N     0  -0.446  -5.1909  -0.8363  -0.3723
 B4J  H1   H  HCR6  0   0.289   4.0775   2.2425  -2.0577
 B4J  H2   H  HCR6  0   0.255   3.1943   0.0492  -1.5280
 B4J  H3   H  HCR6  0   0.284   5.7361  -0.1767   1.9124
 B4J  H4   H  HNH1  0   0.409   3.5727  -2.0236  -1.3487
 B4J  H5   H  HCH2  0   0.269   3.3767  -4.3852  -0.7509
 B4J  H6   H  HCH2  0   0.276   2.8511  -3.8706   0.8381
 B4J  H7   H  HCR6  0   0.265   1.5479  -5.5259  -1.6820
 B4J  H8   H  HCR6  0   0.270  -0.7977  -5.5653  -2.4358
 B4J  H9   H  HCR6  0   0.263  -2.2998  -3.7136  -1.9214
 B4J  H10  H  HCR6  0   0.259   0.8873  -1.7243   0.1593
 B4J  H11  H  HCH3  0   0.230   6.5993   1.4070   3.3523
 B4J  H12  H  HCH3  0   0.230   7.8555   0.6567   2.3434
 B4J  H13  H  HCH3  0   0.262   8.1117   2.2737   3.0253
 B4J  H14  H  HCH3  0   0.232   4.4789   4.4851  -1.6689
 B4J  H15  H  HCH3  0   0.263   6.1031   5.1967  -1.6958
 B4J  H16  H  HCH3  0   0.232   5.7587   3.7483  -2.6597
 B4J  H17  H  H     0   0.256  -5.2408   3.1619   1.4144
 B4J  H18  H  H     0   0.218  -5.5420   3.4303  -0.2976
 B4J  H20  H  H     0   0.244  -8.9083   1.8812  -0.0291
 B4J  H21  H  H     0   0.203  -7.6509   2.2204  -1.2158
 B4J  H22  H  H     0   0.249  -7.7632  -0.1711  -1.0323
 B4J  H23  H  H     0   0.248  -7.8212  -0.1352   0.7224
 B4J  H24  H  HNH1  0   0.432  -3.3931  -2.5057  -0.7258
 B4J  H25  H  HCH3  0   0.196  -7.7031   4.5358   0.0947
 B4J  H26  H  HCH3  0   0.238  -8.8084   3.7930   1.2635
 B4J  H27  H  HCH3  0   0.235  -7.2606   4.4373   1.8051
 B4J  C33  C  CH3   0  -0.521  -7.7576   3.9028   0.9935

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
 B4J  C21  O20  single    1.415  0.020  1.415
 B4J  C3   C4   aromatic  1.392  0.020  1.392
 B4J  C3   C2   aromatic  1.385  0.020  1.385
 B4J  O20  C2   single    1.340  0.020  1.340
 B4J  C13  C12  aromatic  1.385  0.020  1.385
 B4J  C13  C14  aromatic  1.394  0.020  1.394
 B4J  C12  C11  aromatic  1.388  0.020  1.388
 B4J  C4   C5   aromatic  1.384  0.020  1.384
 B4J  C2   C1   aromatic  1.414  0.020  1.414
 B4J  O17  C16  double    1.219  0.020  1.219
 B4J  C16  C14  single    1.487  0.020  1.487
 B4J  C16  N29  single    1.360  0.020  1.360
 B4J  C14  C15  aromatic  1.392  0.020  1.392
 B4J  S31  C30  aromatic  1.734  0.020  1.734
 B4J  S31  C24  aromatic  1.728  0.020  1.728
 B4J  N29  C30  single    1.375  0.020  1.375
 B4J  C30  N32  aromatic  1.292  0.020  1.292
 B4J  C24  C25  single    1.492  0.020  1.492
 B4J  C24  C23  aromatic  1.353  0.020  1.353
 B4J  C25  N26  single    1.452  0.020  1.452
 B4J  O22  C7   double    1.224  0.020  1.224
 B4J  C11  C10  aromatic  1.391  0.020  1.391
 B4J  C5   C7   single    1.491  0.020  1.491
 B4J  C5   C6   aromatic  1.400  0.020  1.400
 B4J  N32  C23  aromatic  1.370  0.020  1.370
 B4J  C23  C28  single    1.491  0.020  1.491
 B4J  C1   C6   aromatic  1.381  0.020  1.381
 B4J  C1   O18  single    1.344  0.020  1.344
 B4J  C28  C27  single    1.525  0.020  1.525
 B4J  C7   N8   single    1.348  0.020  1.348
 B4J  C15  C10  aromatic  1.389  0.020  1.389
 B4J  O18  C19  single    1.414  0.020  1.414
 B4J  C10  C9   single    1.509  0.020  1.509
 B4J  N26  C27  single    1.454  0.020  1.454
 B4J  N26  C33  single    1.446  0.020  1.446
 B4J  N8   C9   single    1.441  0.020  1.441
 B4J  C3   H1   single    0.930  0.020  1.080
 B4J  C4   H2   single    0.930  0.020  1.080
 B4J  C6   H3   single    0.930  0.020  1.080
 B4J  N8   H4   single    0.860  0.020  1.020
 B4J  C9   H5   single    0.970  0.020  1.090
 B4J  C9   H6   single    0.970  0.020  1.090
 B4J  C11  H7   single    0.930  0.020  1.080
 B4J  C12  H8   single    0.930  0.020  1.080
 B4J  C13  H9   single    0.930  0.020  1.080
 B4J  C15  H10  single    0.930  0.020  1.080
 B4J  C19  H11  single    0.970  0.020  1.090
 B4J  C19  H12  single    0.970  0.020  1.090
 B4J  C19  H13  single    0.970  0.020  1.090
 B4J  C21  H14  single    0.970  0.020  1.090
 B4J  C21  H15  single    0.970  0.020  1.090
 B4J  C21  H16  single    0.970  0.020  1.090
 B4J  C25  H17  single    0.970  0.020  1.090
 B4J  C25  H18  single    0.970  0.020  1.090
 B4J  C27  H20  single    0.970  0.020  1.090
 B4J  C27  H21  single    0.970  0.020  1.090
 B4J  C28  H22  single    0.970  0.020  1.090
 B4J  C28  H23  single    0.970  0.020  1.090
 B4J  N29  H24  single    0.860  0.020  1.020
 B4J  C33  H25  single    0.970  0.020  1.090
 B4J  C33  H26  single    0.970  0.020  1.090
 B4J  C33  H27  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
 B4J  O18  C1   C6   125.06  3.000
 B4J  O18  C1   C2   115.34  3.000
 B4J  C6   C1   C2   119.60  3.000
 B4J  O20  C2   C3   125.13  3.000
 B4J  O20  C2   C1   115.53  3.000
 B4J  C3   C2   C1   119.34  3.000
 B4J  H1   C3   C4   118.79  3.000
 B4J  H1   C3   C2   120.69  3.000
 B4J  C4   C3   C2   120.52  3.000
 B4J  H2   C4   C5   121.43  3.000
 B4J  H2   C4   C3   118.14  3.000
 B4J  C5   C4   C3   120.41  3.000
 B4J  C7   C5   C6   117.82  3.000
 B4J  C6   C5   C4   119.30  3.000
 B4J  C7   C5   C4   122.83  3.000
 B4J  H3   C6   C5   118.70  3.000
 B4J  H3   C6   C1   120.48  3.000
 B4J  C5   C6   C1   120.81  3.000
 B4J  O22  C7   N8   123.06  3.000
 B4J  N8   C7   C5   115.62  3.000
 B4J  O22  C7   C5   121.32  3.000
 B4J  H4   N8   C9   116.65  3.000
 B4J  H4   N8   C7   119.00  3.000
 B4J  C9   N8   C7   124.26  3.000
 B4J  H6   C9   H5   106.74  3.000
 B4J  H6   C9   C10  109.94  3.000
 B4J  H5   C9   C10  109.54  3.000
 B4J  H6   C9   N8   108.14  3.000
 B4J  H5   C9   N8   109.85  3.000
 B4J  C10  C9   N8   112.46  3.000
 B4J  C15  C10  C11  118.83  3.000
 B4J  C15  C10  C9   120.80  3.000
 B4J  C11  C10  C9   120.36  3.000
 B4J  H7   C11  C12  119.64  3.000
 B4J  H7   C11  C10  119.70  3.000
 B4J  C12  C11  C10  120.66  3.000
 B4J  H8   C12  C13  119.77  3.000
 B4J  H8   C12  C11  119.98  3.000
 B4J  C13  C12  C11  120.25  3.000
 B4J  H9   C13  C14  121.72  3.000
 B4J  H9   C13  C12  118.53  3.000
 B4J  C14  C13  C12  119.72  3.000
 B4J  C16  C14  C15  117.43  3.000
 B4J  C15  C14  C13  119.57  3.000
 B4J  C16  C14  C13  122.98  3.000
 B4J  H10  C15  C14  119.17  3.000
 B4J  H10  C15  C10  119.86  3.000
 B4J  C14  C15  C10  120.97  3.000
 B4J  N29  C16  O17  120.77  3.000
 B4J  N29  C16  C14  116.69  3.000
 B4J  O17  C16  C14  122.54  3.000
 B4J  C19  O18  C1   118.14  3.000
 B4J  H13  C19  H12  108.87  3.000
 B4J  H13  C19  H11  108.87  3.000
 B4J  H12  C19  H11  108.76  3.000
 B4J  H13  C19  O18  106.49  3.000
 B4J  H12  C19  O18  111.86  3.000
 B4J  H11  C19  O18  111.89  3.000
 B4J  C21  O20  C2   118.32  3.000
 B4J  H16  C21  H15  108.89  3.000
 B4J  H16  C21  H14  108.89  3.000
 B4J  H15  C21  H14  108.89  3.000
 B4J  H16  C21  O20  111.82  3.000
 B4J  H15  C21  O20  106.43  3.000
 B4J  H14  C21  O20  111.83  3.000
 B4J  N32  C23  C28  122.96  3.000
 B4J  C28  C23  C24  121.38  3.000
 B4J  N32  C23  C24  115.65  3.000
 B4J  S31  C24  C25  125.31  3.000
 B4J  C25  C24  C23  124.54  3.000
 B4J  S31  C24  C23  110.14  3.000
 B4J  H18  C25  H17  106.25  3.000
 B4J  H18  C25  N26  111.86  3.000
 B4J  H17  C25  N26  108.90  3.000
 B4J  H18  C25  C24  109.60  3.000
 B4J  H17  C25  C24  110.76  3.000
 B4J  N26  C25  C24  109.44  3.000
 B4J  C33  N26  C27  112.12  3.000
 B4J  C33  N26  C25  110.50  3.000
 B4J  C27  N26  C25  111.82  3.000
 B4J  H21  C27  H20  106.81  3.000
 B4J  H21  C27  C28  109.36  3.000
 B4J  H20  C27  C28  109.58  3.000
 B4J  H21  C27  N26  111.66  3.000
 B4J  H20  C27  N26  108.46  3.000
 B4J  C28  C27  N26  110.87  3.000
 B4J  H23  C28  H22  106.87  3.000
 B4J  H23  C28  C27  110.26  3.000
 B4J  H22  C28  C27  109.85  3.000
 B4J  H23  C28  C23  110.27  3.000
 B4J  H22  C28  C23  110.45  3.000
 B4J  C27  C28  C23  109.12  3.000
 B4J  H24  N29  C30  114.76  3.000
 B4J  H24  N29  C16  120.84  3.000
 B4J  C30  N29  C16  124.39  3.000
 B4J  N32  C30  S31  115.54  3.000
 B4J  N32  C30  N29  121.38  3.000
 B4J  S31  C30  N29  123.08  3.000
 B4J  C30  S31  C24   88.17  3.000
 B4J  C30  N32  C23  110.49  3.000
 B4J  H27  C33  H26  107.70  3.000
 B4J  H27  C33  H25  107.64  3.000
 B4J  H26  C33  H25  107.93  3.000
 B4J  H27  C33  N26  110.04  3.000
 B4J  H26  C33  N26  110.02  3.000
 B4J  H25  C33  N26  113.32  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
 B4J  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 B4J  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 B4J  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 B4J  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 B4J  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 B4J  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 B4J  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 B4J  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 B4J  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 B4J  CONST_10  C14  C15  C10  C11     0.00   0.0  0
 B4J  CONST_11  C15  C14  C13  C12     0.00   0.0  0
 B4J  CONST_12  C15  C10  C11  C12     0.00   0.0  0
 B4J  CONST_13  C30  S31  C24  C23     0.00   0.0  0
 B4J  CONST_14  S31  C30  N32  C23     0.00   0.0  0
 B4J  CONST_15  N32  C30  S31  C24     0.00   0.0  0
 B4J  CONST_16  C30  N32  C23  C24     0.00   0.0  0
 B4J  CONST_17  N32  C23  C24  S31     0.00   0.0  0
 B4J  CONST_18  C7   C5   C6   C1    180.00   0.0  0
 B4J  CONST_19  C7   C5   C4   C3    180.00   0.0  0
 B4J  CONST_20  O18  C1   C2   C3    180.00   0.0  0
 B4J  CONST_21  O20  C2   C3   C4    180.00   0.0  0
 B4J  CONST_22  O18  C1   C6   C5    180.00   0.0  0
 B4J  CONST_23  O20  C2   C1   C6    180.00   0.0  0
 B4J  CONST_24  C12  C11  C10  C9    180.00   0.0  0
 B4J  CONST_25  C14  C15  C10  C9    180.00   0.0  0
 B4J  CONST_26  C16  C14  C15  C10   180.00   0.0  0
 B4J  CONST_27  C16  C14  C13  C12   180.00   0.0  0
 B4J  CONST_28  N29  C30  N32  C23   180.00   0.0  0
 B4J  CONST_29  N29  C30  S31  C24   180.00   0.0  0
 B4J  CONST_30  H1   C3   C2   C1    180.00   0.0  0
 B4J  CONST_31  H2   C4   C3   C2    180.00   0.0  0
 B4J  CONST_32  H3   C6   C1   C2    180.00   0.0  0
 B4J  CONST_33  H8   C12  C11  C10   180.00   0.0  0
 B4J  CONST_34  H9   C13  C12  C11   180.00   0.0  0
 B4J  CONST_35  H10  C15  C10  C11   180.00   0.0  0
 B4J  CONST_36  H7   C11  C12  C13   180.00   0.0  0
 B4J  CONST_37  C30  N29  C16  C14   180.00   0.0  0
 B4J  CONST_38  S31  C30  N29  C16     0.00   0.0  0
 B4J  CONST_39  N32  C30  N29  C16   180.00   0.0  0
 B4J  CONST_40  H24  N29  C30  S31   180.00   0.0  0
 B4J  CONST_41  C9   N8   C7   C5    180.00   0.0  0
 B4J  CONST_42  C30  N29  C16  O17     0.00   0.0  0
 B4J  CONST_43  H4   N8   C7   C5      0.00   0.0  0
 B4J  CONST_44  O22  C7   N8   C9      0.00   0.0  0
 B4J  Var_01    N26  C25  C24  C23    15.10  30.0  1
 B4J  Var_02    N26  C27  C28  C23   -48.31  30.0  1
 B4J  Var_03    C27  N26  C25  C24   -48.31  30.0  1
 B4J  Var_04    C27  C28  C23  C24    15.80  30.0  1
 B4J  Var_05    C28  C27  N26  C25    68.18  30.0  1
 B4J  Var_06    O22  C7   C5   C4   -152.11  30.0  2
 B4J  Var_07    C11  C10  C9   N8    137.17  30.0  1
 B4J  Var_08    O17  C16  C14  C13  -160.50  30.0  2
 B4J  Var_09    H25  C33  N26  C25    62.65  30.0  3
 B4J  Var_10    C10  C9   N8   C7    117.96  30.0  3
 B4J  Var_11    H11  C19  O18  C1    -61.92  30.0  3
 B4J  Var_12    H14  C21  O20  C2     60.73  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
 B4J  plan-1  C1   0.020
 B4J  plan-1  C2   0.020
 B4J  plan-1  C3   0.020
 B4J  plan-1  C4   0.020
 B4J  plan-1  C5   0.020
 B4J  plan-1  C6   0.020
 B4J  plan-1  C7   0.020
 B4J  plan-1  O18  0.020
 B4J  plan-1  O20  0.020
 B4J  plan-1  H1   0.020
 B4J  plan-1  H2   0.020
 B4J  plan-1  H3   0.020
 B4J  plan-2  C9   0.020
 B4J  plan-2  C10  0.020
 B4J  plan-2  C11  0.020
 B4J  plan-2  C12  0.020
 B4J  plan-2  C13  0.020
 B4J  plan-2  C14  0.020
 B4J  plan-2  C15  0.020
 B4J  plan-2  C16  0.020
 B4J  plan-2  H7   0.020
 B4J  plan-2  H8   0.020
 B4J  plan-2  H9   0.020
 B4J  plan-2  H10  0.020
 B4J  plan-3  C5   0.020
 B4J  plan-3  C7   0.020
 B4J  plan-3  N8   0.020
 B4J  plan-3  C9   0.020
 B4J  plan-3  O22  0.020
 B4J  plan-3  H4   0.020
 B4J  plan-4  C14  0.020
 B4J  plan-4  C16  0.020
 B4J  plan-4  O17  0.020
 B4J  plan-4  N29  0.020
 B4J  plan-4  C30  0.020
 B4J  plan-4  H24  0.020
 B4J  plan-5  C23  0.020
 B4J  plan-5  C24  0.020
 B4J  plan-5  C25  0.020
 B4J  plan-5  C28  0.020
 B4J  plan-5  N29  0.020
 B4J  plan-5  C30  0.020
 B4J  plan-5  S31  0.020
 B4J  plan-5  N32  0.020

