# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:27:00 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(COc2cccc(Cl)c2)sc1c3[nH]ncc3
#
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
 72O  72O  2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole  ligand  32  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_72O
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
 72O  C1   C   CR5   0  -0.330   2.9185  -0.1015   0.3850
 72O  N2   N   N     0  -0.393   1.5778  -1.4880   1.6360
 72O  C3   C   CR5   0   0.349   2.8413  -1.0289   1.3901
 72O  S4   S   S2    0   0.266   1.3461   0.1934  -0.2624
 72O  C5   C   CR5   0   0.403   4.0654   0.6029  -0.1474
 72O  C6   C   CR5   0   0.036   0.7070  -0.9480   0.8510
 72O  N7   N   NR15  0  -0.504   5.1246   0.9811   0.6000
 72O  N8   N   N     0  -0.255   6.0592   1.6124  -0.0965
 72O  C9   C   CR15  0  -0.514   4.3435   1.0301  -1.4324
 72O  C10  C   CR15  0  -0.095   5.5976   1.6491  -1.3337
 72O  C11  C   CR16  0  -0.311  -3.2656   0.5320  -0.9979
 72O  C12  C   CH2   0  -0.234  -0.7418  -1.3009   0.8441
 72O  O13  O   O2    0  -0.483  -1.3946  -0.3107   0.0858
 72O  C14  C   CR6   0   0.411  -2.7108  -0.4486  -0.1756
 72O  C15  C   CR6   0  -0.021  -4.6099   0.4628  -1.3076
 72O  C16  C   CH3   0  -0.768   3.9793  -1.5601   2.1962
 72O  CL1  CL  CL    0  -0.124  -5.2943   1.6844  -2.3292
 72O  C18  C   CR16  0  -0.246  -4.8519  -1.5157  -0.0123
 72O  C19  C   CR16  0  -0.369  -3.5036  -1.4774   0.3221
 72O  C20  C   CR16  0  -0.238  -5.4242  -0.5538  -0.8274
 72O  H1   H   HNR5  0   0.424   5.2394   0.8703   1.5953
 72O  H2   H   HCR5  0   0.272   3.7363   0.8923  -2.3118
 72O  H3   H   HCR5  0   0.265   6.1776   2.1105  -2.1185
 72O  H5   H   HCH2  0   0.272  -0.8723  -2.2940   0.3981
 72O  H6   H   HCH2  0   0.271  -1.1132  -1.3428   1.8734
 72O  H7   H   HCH3  0   0.261   4.1649  -0.9482   3.0816
 72O  H8   H   HCH3  0   0.267   3.7544  -2.5677   2.5412
 72O  H9   H   HCH3  0   0.253   4.9029  -1.5995   1.6199
 72O  H10  H   HCR6  0   0.275  -5.4675  -2.3158   0.3766
 72O  H11  H   HCR6  0   0.291  -3.1000  -2.2468   0.9657
 72O  H12  H   HCR6  0   0.279  -6.4738  -0.5938  -1.0822
 72O  H4   H   HCR6  0   0.290  -2.6438   1.3294  -1.3832

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
 72O  C19  C18  aromatic  1.390  0.020  1.390
 72O  C19  C14  aromatic  1.391  0.020  1.391
 72O  C18  C20  aromatic  1.385  0.020  1.385
 72O  N8   N7   aromatic  1.326  0.020  1.326
 72O  N8   C10  aromatic  1.321  0.020  1.321
 72O  N7   C5   aromatic  1.350  0.020  1.350
 72O  C16  C3   single    1.492  0.020  1.492
 72O  C20  C15  aromatic  1.388  0.020  1.388
 72O  C14  O13  single    1.349  0.020  1.349
 72O  C14  C11  aromatic  1.395  0.020  1.395
 72O  O13  C12  single    1.408  0.020  1.408
 72O  C3   C1   aromatic  1.370  0.020  1.370
 72O  C3   N2   aromatic  1.367  0.020  1.367
 72O  C10  C9   aromatic  1.402  0.020  1.402
 72O  C5   C1   single    1.447  0.020  1.447
 72O  C5   C9   aromatic  1.382  0.020  1.382
 72O  C1   S4   aromatic  1.726  0.020  1.726
 72O  N2   C6   aromatic  1.291  0.020  1.291
 72O  C6   S4   aromatic  1.718  0.020  1.718
 72O  C6   C12  single    1.491  0.020  1.491
 72O  C15  C11  aromatic  1.381  0.020  1.381
 72O  C15  CL1  single    1.733  0.020  1.733
 72O  N7   H1   single    0.860  0.020  1.020
 72O  C9   H2   single    0.930  0.020  1.080
 72O  C10  H3   single    0.930  0.020  1.080
 72O  C11  H4   single    0.930  0.020  1.080
 72O  C12  H5   single    0.970  0.020  1.090
 72O  C12  H6   single    0.970  0.020  1.090
 72O  C16  H7   single    0.970  0.020  1.090
 72O  C16  H8   single    0.970  0.020  1.090
 72O  C16  H9   single    0.970  0.020  1.090
 72O  C18  H10  single    0.930  0.020  1.080
 72O  C19  H11  single    0.930  0.020  1.080
 72O  C20  H12  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
 72O  C5   C1   S4   120.05  3.000
 72O  S4   C1   C3   109.85  3.000
 72O  C5   C1   C3   130.10  3.000
 72O  C6   N2   C3   111.95  3.000
 72O  C16  C3   N2   119.23  3.000
 72O  N2   C3   C1   114.30  3.000
 72O  C16  C3   C1   126.47  3.000
 72O  C6   S4   C1    88.99  3.000
 72O  C9   C5   N7   105.67  3.000
 72O  C9   C5   C1   130.67  3.000
 72O  N7   C5   C1   123.65  3.000
 72O  C12  C6   S4   121.04  3.000
 72O  C12  C6   N2   124.01  3.000
 72O  S4   C6   N2   114.91  3.000
 72O  H1   N7   N8   119.40  3.000
 72O  H1   N7   C5   127.23  3.000
 72O  N8   N7   C5   113.30  3.000
 72O  C10  N8   N7   105.01  3.000
 72O  H2   C9   C10  128.17  3.000
 72O  H2   C9   C5   127.28  3.000
 72O  C10  C9   C5   104.53  3.000
 72O  H3   C10  C9   128.18  3.000
 72O  H3   C10  N8   120.33  3.000
 72O  C9   C10  N8   111.48  3.000
 72O  H4   C11  C15  121.08  3.000
 72O  H4   C11  C14  119.96  3.000
 72O  C15  C11  C14  118.95  3.000
 72O  H6   C12  H5   107.90  3.000
 72O  H6   C12  O13  112.09  3.000
 72O  H5   C12  O13  111.27  3.000
 72O  H6   C12  C6   109.53  3.000
 72O  H5   C12  C6   109.38  3.000
 72O  O13  C12  C6   106.66  3.000
 72O  C14  O13  C12  119.01  3.000
 72O  C19  C14  O13  124.22  3.000
 72O  O13  C14  C11  115.50  3.000
 72O  C19  C14  C11  120.28  3.000
 72O  C20  C15  CL1  119.23  3.000
 72O  CL1  C15  C11  118.76  3.000
 72O  C20  C15  C11  122.01  3.000
 72O  H9   C16  H8   108.03  3.000
 72O  H9   C16  H7   107.76  3.000
 72O  H8   C16  H7   107.27  3.000
 72O  H9   C16  C3   111.94  3.000
 72O  H8   C16  C3   110.07  3.000
 72O  H7   C16  C3   111.59  3.000
 72O  H10  C18  C20  119.36  3.000
 72O  H10  C18  C19  119.08  3.000
 72O  C20  C18  C19  121.57  3.000
 72O  H11  C19  C18  119.06  3.000
 72O  H11  C19  C14  121.77  3.000
 72O  C18  C19  C14  119.16  3.000
 72O  H12  C20  C18  120.96  3.000
 72O  H12  C20  C15  121.01  3.000
 72O  C18  C20  C15  118.03  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
 72O  CONST_01  C6   N2   C3   C1     0.00   0.0  0
 72O  CONST_02  N8   N7   C5   C1   180.00   0.0  0
 72O  CONST_03  C10  C9   C5   C1   180.00   0.0  0
 72O  CONST_04  N2   C6   S4   C1     0.00   0.0  0
 72O  CONST_05  C5   C1   C3   N2   180.00   0.0  0
 72O  CONST_06  S4   C1   C3   N2     0.00   0.0  0
 72O  CONST_09  C6   S4   C1   C3     0.00   0.0  0
 72O  CONST_10  S4   C6   N2   C3     0.00   0.0  0
 72O  CONST_13  C10  N8   N7   C5     0.00   0.0  0
 72O  CONST_14  C6   S4   C1   C5   180.00   0.0  0
 72O  CONST_15  N8   C10  C9   C5     0.00   0.0  0
 72O  CONST_16  C9   C10  N8   N7     0.00   0.0  0
 72O  CONST_17  C10  C9   C5   N7     0.00   0.0  0
 72O  CONST_18  C9   C5   N7   N8     0.00   0.0  0
 72O  CONST_19  C18  C19  C14  C11    0.00   0.0  0
 72O  CONST_20  C18  C20  C15  C11    0.00   0.0  0
 72O  CONST_21  C20  C18  C19  C14    0.00   0.0  0
 72O  CONST_22  C20  C15  C11  C14    0.00   0.0  0
 72O  CONST_23  C19  C18  C20  C15    0.00   0.0  0
 72O  CONST_24  C19  C14  C11  C15    0.00   0.0  0
 72O  CONST_25  C12  C6   S4   C1   180.00   0.0  0
 72O  CONST_26  C12  C6   N2   C3   180.00   0.0  0
 72O  CONST_27  C16  C3   C1   S4   180.00   0.0  0
 72O  CONST_28  C16  C3   C1   C5     0.00   0.0  0
 72O  CONST_29  C16  C3   N2   C6   180.00   0.0  0
 72O  CONST_30  C18  C19  C14  O13  180.00   0.0  0
 72O  CONST_31  C15  C11  C14  O13  180.00   0.0  0
 72O  CONST_32  CL1  C15  C11  C14  180.00   0.0  0
 72O  CONST_33  C18  C20  C15  CL1  180.00   0.0  0
 72O  CONST_34  H1   N7   C5   C1     0.00   0.0  0
 72O  CONST_35  H2   C9   C5   C1     0.00   0.0  0
 72O  CONST_36  H3   C10  C9   C5   180.00   0.0  0
 72O  CONST_37  H11  C19  C14  C11  180.00   0.0  0
 72O  CONST_38  H12  C20  C15  C11  180.00   0.0  0
 72O  CONST_39  H10  C18  C19  C14  180.00   0.0  0
 72O  CONST_40  H4   C11  C14  C19  180.00   0.0  0
 72O  Var_01    O13  C12  C6   N2   167.19  30.0  2
 72O  Var_02    C19  C14  O13  C12    3.91  30.0  3
 72O  Var_03    H7   C16  C3   C1    89.02  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
 72O  plan-1  C1   0.020
 72O  plan-1  N2   0.020
 72O  plan-1  C3   0.020
 72O  plan-1  S4   0.020
 72O  plan-1  C5   0.020
 72O  plan-1  C6   0.020
 72O  plan-1  C12  0.020
 72O  plan-1  C16  0.020
 72O  plan-2  C1   0.020
 72O  plan-2  C5   0.020
 72O  plan-2  N7   0.020
 72O  plan-2  N8   0.020
 72O  plan-2  C9   0.020
 72O  plan-2  C10  0.020
 72O  plan-2  H1   0.020
 72O  plan-2  H2   0.020
 72O  plan-2  H3   0.020
 72O  plan-3  C11  0.020
 72O  plan-3  O13  0.020
 72O  plan-3  C14  0.020
 72O  plan-3  C15  0.020
 72O  plan-3  CL1  0.020
 72O  plan-3  C18  0.020
 72O  plan-3  C19  0.020
 72O  plan-3  C20  0.020
 72O  plan-3  H10  0.020
 72O  plan-3  H11  0.020
 72O  plan-3  H12  0.020
 72O  plan-3  H4   0.020

