# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 22:55:40 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C
#
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
 B46  B46  'prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate'  ligand  52  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B46
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
 B46  O1    O  O     0  -0.515  -4.7778   1.2391   1.2307
 B46  C2    C  C     0   0.778  -5.1385   0.4522   0.3796
 B46  N3    N  NH1   0  -0.650  -4.9190  -0.8711   0.3956
 B46  C4    C  CH2   0  -0.410  -4.1171  -1.5065   1.4187
 B46  C5    C  CR5   0   0.257  -2.6504  -1.4835   1.1253
 B46  C6    C  CR15  0  -0.540  -1.7753  -0.3827   1.1300
 B46  C7    C  CR5   0   0.466  -0.5496  -0.9123   0.7741
 B46  N8    N  NR15  0  -0.524  -0.7570  -2.2324   0.5884
 B46  N9    N  N     0  -0.265  -2.0123  -2.5943   0.7944
 B46  C11   C  CR5   0  -0.386   0.7495  -0.3078   0.6089
 B46  S12   S  S2    0   0.260   1.0183   1.3689   0.8754
 B46  C13   C  CR5   0   0.035   2.6917   1.1469   0.4763
 B46  N14   N  N     0  -0.387   3.0018  -0.0741   0.1746
 B46  C15   C  CR5   0   0.587   1.9288  -0.9046   0.2435
 B46  N16   N  NT    0  -0.553   2.0315  -2.2739  -0.0451
 B46  C17   C  CH2   0  -0.297   2.3677  -2.5357  -1.4473
 B46  C18   C  CH2   0  -0.452   2.2548  -4.0219  -1.7448
 B46  C19   C  CH2   0  -0.441   3.1292  -4.8368  -0.7996
 B46  C20   C  CH2   0  -0.452   2.8107  -4.4883   0.6496
 B46  C21   C  CH2   0  -0.297   2.9113  -2.9892   0.8823
 B46  C22   C  CR6   0  -0.002   3.6436   2.2513   0.4945
 B46  C23   C  CR16  0  -0.205   3.2666   3.5680   0.7461
 B46  C24   C  CR16  0  -0.310   4.2348   4.5556   0.7463
 B46  C25   C  CR16  0  -0.063   5.5500   4.1956   0.4944
 B46  N26   N  N     0  -0.394   5.9253   2.9436   0.2522
 B46  C27   C  CR16  0  -0.072   4.9970   2.0014   0.2529
 B46  O28   O  O2    0  -0.482  -5.8363   0.8080  -0.7108
 B46  C29   C  CH2   0  -0.302  -6.1491   2.1924  -0.8287
 B46  C30   C  CSP   0   0.235  -6.8798   2.3708  -2.0745
 B46  C31   C  CSP1  0  -0.497  -7.4830   2.5501  -3.0967
 B46  HN3   H  HNH1  0   0.406  -5.1881  -1.4214  -0.4043
 B46  H4    H  HCH2  0   0.268  -4.3220  -1.0285   2.3762
 B46  H4A   H  HCH2  0   0.279  -4.4464  -2.5413   1.5029
 B46  H6    H  HCR5  0   0.271  -2.0099   0.6433   1.3619
 B46  H17   H  HCH2  0   0.251   1.6788  -1.9699  -2.0773
 B46  H17A  H  HCH2  0   0.214   3.3845  -2.1861  -1.6772
 B46  H18   H  HCH2  0   0.221   1.2094  -4.3305  -1.6442
 B46  H18A  H  HCH2  0   0.240   2.5383  -4.1985  -2.7842
 B46  H19   H  HCH2  0   0.237   2.9910  -5.9055  -0.9754
 B46  H19A  H  HCH2  0   0.216   4.1834  -4.6193  -1.0010
 B46  H20   H  HCH2  0   0.221   1.8004  -4.8266   0.8997
 B46  H20A  H  HCH2  0   0.240   3.4945  -4.9990   1.3305
 B46  H21   H  HCH2  0   0.214   3.9560  -2.6658   0.7640
 B46  H21A  H  HCH2  0   0.251   2.6088  -2.7420   1.9016
 B46  H23   H  HCR6  0   0.274   2.2336   3.8323   0.9386
 B46  H24   H  HCR6  0   0.283   3.9759   5.5875   0.9362
 B46  H25   H  HCR6  0   0.274   6.3308   4.9470   0.4880
 B46  H27   H  HCR6  0   0.272   5.3283   0.9889   0.0544
 B46  H29   H  HCH2  0   0.275  -6.7621   2.5289   0.0111
 B46  H29A  H  HCH2  0   0.275  -5.2417   2.8012  -0.8417
 B46  H31   H  H     0   0.283  -8.0183   2.7042  -4.0056
 B46  HN8   H  HNR5  0   0.415  -0.0341  -2.8908   0.3244

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
 B46  C2   O1    double    1.214  0.020  1.214
 B46  O28  C2    single    1.343  0.020  1.343
 B46  C2   N3    single    1.342  0.020  1.342
 B46  N3   C4    single    1.447  0.020  1.447
 B46  N3   HN3   single    0.868  0.020  1.013
 B46  C4   C5    single    1.496  0.020  1.496
 B46  C4   H4    single    0.939  0.020  1.096
 B46  C4   H4A   single    0.939  0.020  1.096
 B46  C5   N9    aromatic  1.323  0.020  1.323
 B46  C5   C6    aromatic  1.406  0.020  1.406
 B46  C6   C7    aromatic  1.382  0.020  1.382
 B46  C6   H6    single    0.929  0.020  1.085
 B46  N8   C7    aromatic  1.349  0.020  1.349
 B46  C7   C11   single    1.442  0.020  1.442
 B46  N9   N8    aromatic  1.323  0.020  1.323
 B46  C11  C15   aromatic  1.371  0.020  1.371
 B46  C11  S12   aromatic  1.719  0.020  1.719
 B46  S12  C13   aromatic  1.735  0.020  1.735
 B46  N14  C13   aromatic  1.295  0.020  1.295
 B46  C13  C22   single    1.458  0.020  1.458
 B46  C15  N14   aromatic  1.359  0.020  1.359
 B46  N16  C15   single    1.403  0.020  1.403
 B46  C21  N16   single    1.465  0.020  1.465
 B46  N16  C17   single    1.466  0.020  1.466
 B46  C18  C17   single    1.520  0.020  1.520
 B46  C17  H17   single    0.939  0.020  1.096
 B46  C17  H17A  single    0.939  0.020  1.096
 B46  C19  C18   single    1.524  0.020  1.524
 B46  C18  H18   single    0.939  0.020  1.096
 B46  C18  H18A  single    0.939  0.020  1.096
 B46  C20  C19   single    1.524  0.020  1.524
 B46  C19  H19   single    0.939  0.020  1.096
 B46  C19  H19A  single    0.939  0.020  1.096
 B46  C20  C21   single    1.520  0.020  1.520
 B46  C20  H20   single    0.939  0.020  1.096
 B46  C20  H20A  single    0.939  0.020  1.096
 B46  C21  H21   single    0.939  0.020  1.096
 B46  C21  H21A  single    0.939  0.020  1.096
 B46  C22  C27   aromatic  1.397  0.020  1.397
 B46  C22  C23   aromatic  1.393  0.020  1.393
 B46  C23  C24   aromatic  1.383  0.020  1.383
 B46  C23  H23   single    0.929  0.020  1.085
 B46  C24  C25   aromatic  1.387  0.020  1.387
 B46  C24  H24   single    0.929  0.020  1.085
 B46  N26  C25   aromatic  1.329  0.020  1.329
 B46  C25  H25   single    0.929  0.020  1.085
 B46  C27  N26   aromatic  1.323  0.020  1.323
 B46  C27  H27   single    0.929  0.020  1.085
 B46  C29  O28   single    1.424  0.020  1.424
 B46  C30  C29   single    1.455  0.020  1.455
 B46  C29  H29   single    0.939  0.020  1.096
 B46  C29  H29A  single    0.939  0.020  1.096
 B46  C31  C30   triple    1.200  0.020  1.200
 B46  C31  H31   single    0.913  0.020  1.066
 B46  N8   HN8   single    0.868  0.020  1.014

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
 B46  O28   C2   N3   110.86  3.000
 B46  N3    C2   O1   125.62  3.000
 B46  O28   C2   O1   123.51  3.000
 B46  HN3   N3   C4   118.01  3.000
 B46  HN3   N3   C2   119.05  3.000
 B46  C4    N3   C2   122.16  3.000
 B46  H4A   C4   H4   106.98  3.000
 B46  H4A   C4   C5   109.04  3.000
 B46  H4    C4   C5   110.49  3.000
 B46  H4A   C4   N3   107.72  3.000
 B46  H4    C4   N3   108.94  3.000
 B46  C5    C4   N3   113.45  3.000
 B46  N9    C5   C6   110.97  3.000
 B46  C6    C5   C4   128.43  3.000
 B46  N9    C5   C4   120.60  3.000
 B46  H6    C6   C7   127.83  3.000
 B46  H6    C6   C5   127.62  3.000
 B46  C7    C6   C5   104.55  3.000
 B46  C11   C7   N8   122.19  3.000
 B46  C11   C7   C6   131.90  3.000
 B46  N8    C7   C6   105.90  3.000
 B46  HN8   N8   N9   122.69  3.000
 B46  HN8   N8   C7   124.21  3.000
 B46  N9    N8   C7   113.10  3.000
 B46  N8    N9   C5   105.48  3.000
 B46  C15   C11  S12  109.35  3.000
 B46  S12   C11  C7   122.13  3.000
 B46  C15   C11  C7   128.52  3.000
 B46  C13   S12  C11   89.45  3.000
 B46  C22   C13  N14  124.10  3.000
 B46  C22   C13  S12  122.01  3.000
 B46  N14   C13  S12  113.90  3.000
 B46  C15   N14  C13  112.05  3.000
 B46  N16   C15  N14  121.89  3.000
 B46  N16   C15  C11  122.85  3.000
 B46  N14   C15  C11  115.26  3.000
 B46  C21   N16  C17  112.38  3.000
 B46  C17   N16  C15  112.83  3.000
 B46  C21   N16  C15  112.97  3.000
 B46  H17A  C17  H17  107.34  3.000
 B46  H17A  C17  C18  109.80  3.000
 B46  H17   C17  C18  110.31  3.000
 B46  H17A  C17  N16  110.82  3.000
 B46  H17   C17  N16  108.34  3.000
 B46  C18   C17  N16  110.18  3.000
 B46  H18A  C18  H18  106.85  3.000
 B46  H18A  C18  C19  110.79  3.000
 B46  H18   C18  C19  109.89  3.000
 B46  H18A  C18  C17  108.98  3.000
 B46  H18   C18  C17  109.19  3.000
 B46  C19   C18  C17  111.03  3.000
 B46  H19A  C19  H19  106.65  3.000
 B46  H19A  C19  C20  109.31  3.000
 B46  H19   C19  C20  110.52  3.000
 B46  H19A  C19  C18  109.40  3.000
 B46  H19   C19  C18  110.55  3.000
 B46  C20   C19  C18  110.34  3.000
 B46  H20A  C20  H20  106.92  3.000
 B46  H20A  C20  C21  108.92  3.000
 B46  H20   C20  C21  109.32  3.000
 B46  H20A  C20  C19  110.80  3.000
 B46  H20   C20  C19  109.85  3.000
 B46  C21   C20  C19  110.93  3.000
 B46  H21A  C21  H21  107.28  3.000
 B46  H21A  C21  C20  110.36  3.000
 B46  H21   C21  C20  109.65  3.000
 B46  H21A  C21  N16  108.31  3.000
 B46  H21   C21  N16  111.02  3.000
 B46  C20   C21  N16  110.17  3.000
 B46  C27   C22  C23  117.55  3.000
 B46  C23   C22  C13  122.80  3.000
 B46  C27   C22  C13  119.65  3.000
 B46  H23   C23  C24  119.55  3.000
 B46  H23   C23  C22  121.39  3.000
 B46  C24   C23  C22  119.06  3.000
 B46  H24   C24  C25  120.46  3.000
 B46  H24   C24  C23  120.94  3.000
 B46  C25   C24  C23  118.59  3.000
 B46  H25   C25  N26  116.66  3.000
 B46  H25   C25  C24  120.30  3.000
 B46  N26   C25  C24  123.05  3.000
 B46  C27   N26  C25  118.21  3.000
 B46  H27   C27  N26  116.81  3.000
 B46  H27   C27  C22  119.66  3.000
 B46  N26   C27  C22  123.53  3.000
 B46  C29   O28  C2   116.04  3.000
 B46  H29A  C29  H29  107.66  3.000
 B46  H29A  C29  C30  109.78  3.000
 B46  H29   C29  C30  109.79  3.000
 B46  H29A  C29  O28  111.11  3.000
 B46  H29   C29  O28  111.03  3.000
 B46  C30   C29  O28  107.48  3.000
 B46  C31   C30  C29  180.00  3.000
 B46  H31   C31  C30  180.00  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
 B46  CONST_01  C7   N8   N9   C5      0.00   0.0  0
 B46  CONST_02  N8   C7   C6   C5      0.00   0.0  0
 B46  CONST_03  C11  C7   C6   C5    180.00   0.0  0
 B46  CONST_04  N8   N9   C5   C6      0.00   0.0  0
 B46  CONST_05  N9   N8   C7   C6      0.00   0.0  0
 B46  CONST_06  C15  C11  C7   C6    180.00   0.0  0
 B46  CONST_07  S12  C11  C7   C6      0.00   0.0  0
 B46  CONST_08  N9   C5   C6   C7      0.00   0.0  0
 B46  CONST_09  N14  C15  C11  C7    180.00   0.0  0
 B46  CONST_10  C13  S12  C11  C7    180.00   0.0  0
 B46  CONST_11  C15  C11  C7   N8      0.00   0.0  0
 B46  CONST_12  S12  C11  C7   N8    180.00   0.0  0
 B46  CONST_13  C11  C7   N8   N9    180.00   0.0  0
 B46  CONST_14  C13  N14  C15  C11     0.00   0.0  0
 B46  CONST_15  N14  C13  S12  C11     0.00   0.0  0
 B46  CONST_16  C22  C13  S12  C11   180.00   0.0  0
 B46  CONST_17  N14  C15  C11  S12     0.00   0.0  0
 B46  CONST_18  C15  N14  C13  S12     0.00   0.0  0
 B46  CONST_19  C27  C22  C13  S12   180.00   0.0  0
 B46  CONST_20  C23  C22  C13  S12     0.00   0.0  0
 B46  CONST_21  C15  C11  S12  C13     0.00   0.0  0
 B46  CONST_22  N26  C27  C22  C13   180.00   0.0  0
 B46  CONST_23  C24  C23  C22  C13   180.00   0.0  0
 B46  CONST_24  C27  C22  C13  N14     0.00   0.0  0
 B46  CONST_25  C23  C22  C13  N14   180.00   0.0  0
 B46  CONST_26  C22  C13  N14  C15   180.00   0.0  0
 B46  CONST_27  C25  N26  C27  C22     0.00   0.0  0
 B46  CONST_28  C25  C24  C23  C22     0.00   0.0  0
 B46  CONST_29  N26  C27  C22  C23     0.00   0.0  0
 B46  CONST_30  N26  C25  C24  C23     0.00   0.0  0
 B46  CONST_31  C27  C22  C23  C24     0.00   0.0  0
 B46  CONST_32  C27  N26  C25  C24     0.00   0.0  0
 B46  CONST_33  N16  C15  C11  C7      0.00   0.0  0
 B46  CONST_34  N16  C15  C11  S12   180.00   0.0  0
 B46  CONST_35  N16  C15  N14  C13   180.00   0.0  0
 B46  CONST_36  N8   N9   C5   C4    180.00   0.0  0
 B46  CONST_37  C7   C6   C5   C4    180.00   0.0  0
 B46  CONST_38  HN8  N8   N9   C5    180.00   0.0  0
 B46  CONST_39  H6   C6   C7   N8    180.00   0.0  0
 B46  CONST_40  H27  C27  C22  C13     0.00   0.0  0
 B46  CONST_41  H23  C23  C22  C13     0.00   0.0  0
 B46  CONST_42  H24  C24  C23  C22   180.00   0.0  0
 B46  CONST_43  H25  C25  C24  C23   180.00   0.0  0
 B46  Var_01    C21  N16  C15  C11  -116.79  30.0  2
 B46  Var_02    C20  C21  N16  C15   171.30  30.0  1
 B46  Var_03    C18  C17  N16  C15  -171.34  30.0  1
 B46  Var_04    C19  C20  C21  N16    56.18  30.0  1
 B46  Var_05    C19  C18  C17  N16   -55.99  30.0  1
 B46  Var_06    C20  C19  C18  C17    53.64  30.0  1
 B46  Var_07    C21  C20  C19  C18   -53.70  30.0  1
 B46  Var_08    N9   C5   C4   N3   -108.96  30.0  2
 B46  Var_09    C5   C4   N3   C2    -84.91  30.0  3
 B46  Var_10    C4   N3   C2   O1     -4.70  30.0  2
 B46  Var_11    C30  C29  O28  C2    179.07  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
 B46  plan-1  C4   0.020
 B46  plan-1  C5   0.020
 B46  plan-1  C6   0.020
 B46  plan-1  C7   0.020
 B46  plan-1  N8   0.020
 B46  plan-1  N9   0.020
 B46  plan-1  C11  0.020
 B46  plan-1  H6   0.020
 B46  plan-1  HN8  0.020
 B46  plan-2  C7   0.020
 B46  plan-2  C11  0.020
 B46  plan-2  S12  0.020
 B46  plan-2  C13  0.020
 B46  plan-2  N14  0.020
 B46  plan-2  C15  0.020
 B46  plan-2  N16  0.020
 B46  plan-2  C22  0.020
 B46  plan-3  O1   0.020
 B46  plan-3  C2   0.020
 B46  plan-3  N3   0.020
 B46  plan-3  O28  0.020
 B46  plan-4  C13  0.020
 B46  plan-4  C22  0.020
 B46  plan-4  C23  0.020
 B46  plan-4  C24  0.020
 B46  plan-4  C25  0.020
 B46  plan-4  N26  0.020
 B46  plan-4  C27  0.020
 B46  plan-4  H23  0.020
 B46  plan-4  H24  0.020
 B46  plan-4  H25  0.020
 B46  plan-4  H27  0.020

