# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:17:37 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: [3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3
#
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
 7CR  7CR  '[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate'  ligand  55  32  .  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_7CR
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
 7CR  C1   C   CH2   0  -0.497  -3.1241   1.0805  -0.6866
 7CR  C2   C   CH2   0  -0.253  -2.1887   2.2549  -0.9538
 7CR  C3   C   CH2   0  -0.279  -0.4028   3.6018  -0.0977
 7CR  C4   C   CH2   0  -0.315   0.6570   3.7196   0.9835
 7CR  C5   C   CH2   0  -0.314   0.9020   1.3125   0.9638
 7CR  C6   C   CH2   0  -0.286  -0.1673   1.2324  -0.1122
 7CR  C8   C   CH2   0  -0.231   4.9690   1.7327   0.3802
 7CR  C10  C   CR16  0  -0.245   5.6219  -0.2174  -1.0468
 7CR  C11  C   CR6   0  -0.029   6.0593  -1.5259  -1.1755
 7CR  C12  C   CR16  0  -0.180   6.3444  -2.3101  -0.0697
 7CR  C13  C   CR6   0  -0.030   6.1785  -1.7467   1.1861
 7CR  C15  C   CR6   0   0.080  -5.4068   0.1021  -1.0104
 7CR  C16  C   CR16  0  -0.340  -5.7330  -0.9369  -1.8779
 7CR  C17  C   CR16  0  -0.279  -6.5754  -1.9841  -1.5030
 7CR  C19  C   CR5   0   0.645  -8.1276  -2.2670   1.7388
 7CR  C20  C   CR56  0   0.334  -6.7672  -0.9113   0.6372
 7CR  C21  C   CR16  0  -0.384  -5.9410   0.1237   0.2837
 7CR  CL1  CL  CL    0  -0.111   6.5288  -2.7027   2.5841
 7CR  O3   O   O     0  -0.451  -8.7906  -2.6885   2.6482
 7CR  N2   N   NR15  0  -0.734  -7.9312  -2.7736   0.4948
 7CR  O4   O   O     0  -0.467  -7.4062  -1.1116   1.8265
 7CR  C18  C   CR56  0   0.316  -7.0855  -1.9513  -0.2242
 7CR  C    C   CH1   0  -0.002  -4.4609   1.2178  -1.4163
 7CR  O    O   OH1   0  -0.661  -4.2899   1.3117  -2.8098
 7CR  N    N   NT    0  -0.430  -1.1032   2.3354   0.0070
 7CR  N1   N   NT    0  -0.490   1.5732   2.5984   0.9074
 7CR  C7   C   C     0   0.770   2.8873   2.7930   0.6939
 7CR  O1   O   O     0  -0.530   3.4288   3.8800   0.6163
 7CR  O2   O   O2    0  -0.478   3.5589   1.6398   0.5798
 7CR  C9   C   CR6   0   0.066   5.4664   0.3265   0.2217
 7CR  C14  C   CR16  0  -0.235   5.7431  -0.4424   1.3463
 7CR  H1   H   HCH2  0   0.242  -2.6660   0.1275  -0.9724
 7CR  H2   H   HCH2  0   0.245  -3.3104   1.0220   0.3887
 7CR  H3   H   HCH2  0   0.198  -1.8085   2.2168  -1.9871
 7CR  H4   H   HCH2  0   0.232  -2.7662   3.1809  -0.8714
 7CR  H5   H   HCH2  0   0.245  -1.1197   4.4168   0.0245
 7CR  H6   H   HCH2  0   0.197   0.0712   3.7311  -1.0865
 7CR  H7   H   HCH2  0   0.267   1.2001   4.6547   0.8793
 7CR  H8   H   HCH2  0   0.241   0.1757   3.7178   1.9666
 7CR  H9   H   HCH2  0   0.240   0.4353   1.2057   1.9482
 7CR  H10  H   HCH2  0   0.274   1.6079   0.4970   0.8446
 7CR  H11  H   HCH2  0   0.198   0.3174   1.2160  -1.1043
 7CR  H12  H   HCH2  0   0.251  -0.6958   0.2849   0.0032
 7CR  H13  H   HCH2  0   0.255   5.1955   2.3197  -0.5116
 7CR  H14  H   HCH2  0   0.254   5.4457   2.2143   1.2365
 7CR  H15  H   HCR6  0   0.285   5.4097   0.3762  -1.9266
 7CR  H16  H   HCR6  0   0.305   6.6890  -3.3286  -0.1825
 7CR  H17  H   HCR6  0   0.251  -5.3356  -0.9435  -2.8836
 7CR  H18  H   HCR6  0   0.277  -6.8171  -2.7797  -2.1940
 7CR  H19  H   HCR6  0   0.275  -5.7189   0.9261   0.9767
 7CR  H20  H   HNR5  0   0.434  -8.3556  -3.6298   0.1741
 7CR  H21  H   HCH1  0   0.247  -4.9176   2.1670  -1.1136
 7CR  H22  H   HOH1  0   0.450  -3.6697   0.6318  -3.0948
 7CR  H24  H   HCR6  0   0.285   5.6239  -0.0238   2.3371
 7CR  CL   CL  CL    0  -0.110   6.2573  -2.2027  -2.7545

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
 7CR  CL1  C13  single    1.730  0.020  1.730
 7CR  C12  C13  aromatic  1.386  0.020  1.386
 7CR  C12  C11  aromatic  1.385  0.020  1.385
 7CR  C13  C14  aromatic  1.384  0.020  1.384
 7CR  CL   C11  single    1.729  0.020  1.729
 7CR  C11  C10  aromatic  1.386  0.020  1.386
 7CR  C14  C9   aromatic  1.390  0.020  1.390
 7CR  C10  C9   aromatic  1.389  0.020  1.389
 7CR  C9   C8   single    1.500  0.020  1.500
 7CR  O3   C19  double    1.202  0.020  1.202
 7CR  C4   C3   single    1.519  0.020  1.519
 7CR  C4   N1   single    1.450  0.020  1.450
 7CR  O4   C19  single    1.365  0.020  1.365
 7CR  O4   C20  single    1.365  0.020  1.365
 7CR  C3   N    single    1.451  0.020  1.451
 7CR  C19  N2   single    1.357  0.020  1.357
 7CR  O2   C8   single    1.427  0.020  1.427
 7CR  O2   C7   single    1.339  0.020  1.339
 7CR  C20  C21  aromatic  1.371  0.020  1.371
 7CR  C20  C18  aromatic  1.387  0.020  1.387
 7CR  C21  C15  aromatic  1.400  0.020  1.400
 7CR  N2   C18  single    1.381  0.020  1.381
 7CR  C1   C    single    1.529  0.020  1.529
 7CR  C1   C2   single    1.525  0.020  1.525
 7CR  N1   C7   single    1.345  0.020  1.345
 7CR  N1   C5   single    1.452  0.020  1.452
 7CR  C18  C17  aromatic  1.377  0.020  1.377
 7CR  C15  C    single    1.518  0.020  1.518
 7CR  C15  C16  aromatic  1.392  0.020  1.392
 7CR  C7   O1   double    1.217  0.020  1.217
 7CR  C    O    single    1.407  0.020  1.407
 7CR  N    C2   single    1.452  0.020  1.452
 7CR  N    C6   single    1.451  0.020  1.451
 7CR  C17  C16  aromatic  1.395  0.020  1.395
 7CR  C5   C6   single    1.519  0.020  1.519
 7CR  C1   H1   single    0.970  0.020  1.090
 7CR  C1   H2   single    0.970  0.020  1.090
 7CR  C2   H3   single    0.970  0.020  1.090
 7CR  C2   H4   single    0.970  0.020  1.090
 7CR  C3   H5   single    0.970  0.020  1.090
 7CR  C3   H6   single    0.970  0.020  1.090
 7CR  C4   H7   single    0.970  0.020  1.090
 7CR  C4   H8   single    0.970  0.020  1.090
 7CR  C5   H9   single    0.970  0.020  1.090
 7CR  C5   H10  single    0.970  0.020  1.090
 7CR  C6   H11  single    0.970  0.020  1.090
 7CR  C6   H12  single    0.970  0.020  1.090
 7CR  C8   H13  single    0.970  0.020  1.090
 7CR  C8   H14  single    0.970  0.020  1.090
 7CR  C10  H15  single    0.930  0.020  1.080
 7CR  C12  H16  single    0.930  0.020  1.080
 7CR  C16  H17  single    0.930  0.020  1.080
 7CR  C17  H18  single    0.930  0.020  1.080
 7CR  C21  H19  single    0.930  0.020  1.080
 7CR  N2   H20  single    0.860  0.020  1.020
 7CR  C    H21  single    0.970  0.020  1.090
 7CR  O    H22  single    0.850  0.020  0.980
 7CR  C14  H24  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
 7CR  H2   C1   H1   106.35  3.000
 7CR  H2   C1   C    108.98  3.000
 7CR  H1   C1   C    108.61  3.000
 7CR  H2   C1   C2   108.55  3.000
 7CR  H1   C1   C2   111.58  3.000
 7CR  C    C1   C2   112.54  3.000
 7CR  H4   C2   H3   106.37  3.000
 7CR  H4   C2   N    107.33  3.000
 7CR  H3   C2   N    111.39  3.000
 7CR  H4   C2   C1   108.34  3.000
 7CR  H3   C2   C1   110.45  3.000
 7CR  N    C2   C1   112.66  3.000
 7CR  H6   C3   H5   107.13  3.000
 7CR  H6   C3   N    111.96  3.000
 7CR  H5   C3   N    109.04  3.000
 7CR  H6   C3   C4   109.21  3.000
 7CR  H5   C3   C4   108.70  3.000
 7CR  N    C3   C4   110.69  3.000
 7CR  H8   C4   H7   107.90  3.000
 7CR  H8   C4   N1   108.89  3.000
 7CR  H7   C4   N1   110.16  3.000
 7CR  H8   C4   C3   109.42  3.000
 7CR  H7   C4   C3   110.32  3.000
 7CR  N1   C4   C3   110.10  3.000
 7CR  H10  C5   H9   107.62  3.000
 7CR  H10  C5   N1   111.14  3.000
 7CR  H9   C5   N1   108.57  3.000
 7CR  H10  C5   C6   109.91  3.000
 7CR  H9   C5   C6   109.38  3.000
 7CR  N1   C5   C6   110.16  3.000
 7CR  H12  C6   H11  107.14  3.000
 7CR  H12  C6   N    109.81  3.000
 7CR  H11  C6   N    111.60  3.000
 7CR  H12  C6   C5   108.17  3.000
 7CR  H11  C6   C5   109.16  3.000
 7CR  N    C6   C5   110.83  3.000
 7CR  H14  C8   H13  108.24  3.000
 7CR  H14  C8   C9   110.59  3.000
 7CR  H13  C8   C9   110.43  3.000
 7CR  H14  C8   O2   110.50  3.000
 7CR  H13  C8   O2   110.75  3.000
 7CR  C9   C8   O2   106.34  3.000
 7CR  H15  C10  C9   120.37  3.000
 7CR  H15  C10  C11  120.29  3.000
 7CR  C9   C10  C11  119.34  3.000
 7CR  CL   C11  C12  118.93  3.000
 7CR  CL   C11  C10  119.37  3.000
 7CR  C12  C11  C10  121.70  3.000
 7CR  H16  C12  C13  121.04  3.000
 7CR  H16  C12  C11  121.04  3.000
 7CR  C13  C12  C11  117.93  3.000
 7CR  C14  C13  CL1  119.40  3.000
 7CR  C14  C13  C12  121.70  3.000
 7CR  CL1  C13  C12  118.90  3.000
 7CR  C    C15  C21  118.27  3.000
 7CR  C    C15  C16  121.86  3.000
 7CR  C21  C15  C16  119.87  3.000
 7CR  H17  C16  C17  117.85  3.000
 7CR  H17  C16  C15  119.86  3.000
 7CR  C17  C16  C15  122.28  3.000
 7CR  H18  C17  C18  121.88  3.000
 7CR  H18  C17  C16  121.04  3.000
 7CR  C18  C17  C16  117.08  3.000
 7CR  O4   C19  N2   107.35  3.000
 7CR  N2   C19  O3   129.97  3.000
 7CR  O4   C19  O3   122.68  3.000
 7CR  C18  C20  O4   108.88  3.000
 7CR  C18  C20  C21  122.97  3.000
 7CR  O4   C20  C21  128.15  3.000
 7CR  H19  C21  C20  121.19  3.000
 7CR  H19  C21  C15  121.63  3.000
 7CR  C20  C21  C15  117.17  3.000
 7CR  H20  N2   C18  126.71  3.000
 7CR  H20  N2   C19  123.20  3.000
 7CR  C18  N2   C19  110.09  3.000
 7CR  C20  O4   C19  108.40  3.000
 7CR  N2   C18  C20  105.28  3.000
 7CR  N2   C18  C17  134.10  3.000
 7CR  C20  C18  C17  120.62  3.000
 7CR  H21  C    O    105.45  3.000
 7CR  H21  C    C15  107.64  3.000
 7CR  O    C    C15  112.93  3.000
 7CR  H21  C    C1   108.08  3.000
 7CR  O    C    C1   111.86  3.000
 7CR  C15  C    C1   110.55  3.000
 7CR  H22  O    C    108.91  3.000
 7CR  C6   N    C3   110.24  3.000
 7CR  C6   N    C2   112.68  3.000
 7CR  C3   N    C2   111.20  3.000
 7CR  C7   N1   C5   125.86  3.000
 7CR  C5   N1   C4   113.00  3.000
 7CR  C7   N1   C4   120.91  3.000
 7CR  O2   C7   O1   122.72  3.000
 7CR  O1   C7   N1   125.02  3.000
 7CR  O2   C7   N1   112.26  3.000
 7CR  C7   O2   C8   116.83  3.000
 7CR  C14  C9   C10  120.00  3.000
 7CR  C10  C9   C8   120.05  3.000
 7CR  C14  C9   C8   119.94  3.000
 7CR  H24  C14  C9   120.32  3.000
 7CR  H24  C14  C13  120.33  3.000
 7CR  C9   C14  C13  119.35  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
 7CR  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 7CR  CONST_02  C13  C14  C9   C10     0.00   0.0  0
 7CR  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 7CR  CONST_04  C14  C9   C10  C11     0.00   0.0  0
 7CR  CONST_05  C9   C14  C13  C12     0.00   0.0  0
 7CR  CONST_06  C9   C10  C11  C12     0.00   0.0  0
 7CR  CONST_07  C18  C20  C21  C15     0.00   0.0  0
 7CR  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 7CR  CONST_09  C20  C21  C15  C16     0.00   0.0  0
 7CR  CONST_10  C20  C18  C17  C16     0.00   0.0  0
 7CR  CONST_11  C21  C20  C18  C17     0.00   0.0  0
 7CR  CONST_12  C21  C15  C16  C17     0.00   0.0  0
 7CR  CONST_13  C13  C14  C9   C8    180.00   0.0  0
 7CR  CONST_14  C11  C10  C9   C8    180.00   0.0  0
 7CR  CONST_15  CL1  C13  C12  C11   180.00   0.0  0
 7CR  CONST_16  CL   C11  C12  C13   180.00   0.0  0
 7CR  CONST_17  C    C15  C16  C17   180.00   0.0  0
 7CR  CONST_18  C    C15  C21  C20   180.00   0.0  0
 7CR  CONST_19  C9   C14  C13  CL1   180.00   0.0  0
 7CR  CONST_20  CL   C11  C10  C9    180.00   0.0  0
 7CR  CONST_21  H16  C12  C11  C10   180.00   0.0  0
 7CR  CONST_22  H24  C14  C9   C10   180.00   0.0  0
 7CR  CONST_23  H15  C10  C11  C12   180.00   0.0  0
 7CR  CONST_24  H18  C17  C16  C15   180.00   0.0  0
 7CR  CONST_25  H19  C21  C15  C16   180.00   0.0  0
 7CR  CONST_26  H17  C16  C15  C21   180.00   0.0  0
 7CR  Var_01    C5   N1   C4   C3    -54.82  30.0  1
 7CR  Var_02    C5   C6   N    C3     58.53  30.0  1
 7CR  Var_03    C6   N    C3   C4    -58.79  30.0  1
 7CR  Var_04    C6   C5   N1   C4     54.52  30.0  1
 7CR  Var_05    N1   C4   C3   N      56.30  30.0  1
 7CR  Var_06    N1   C5   C6   N     -55.70  30.0  1
 7CR  Var_07    C3   N    C2   C1   -168.01  30.0  1
 7CR  Var_08    O2   C7   N1   C4   -176.46  30.0  2
 7CR  Var_09    O2   C8   C9   C10    94.97  30.0  2
 7CR  Var_10    N1   C7   O2   C8   -178.67  30.0  3
 7CR  Var_11    N    C2   C1   C     163.39  30.0  3
 7CR  Var_12    C9   C8   O2   C7   -177.43  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
 7CR  chir_01  C  C1  C15  O  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
 7CR  plan-1  C8   0.020
 7CR  plan-1  C10  0.020
 7CR  plan-1  C11  0.020
 7CR  plan-1  C12  0.020
 7CR  plan-1  C13  0.020
 7CR  plan-1  CL1  0.020
 7CR  plan-1  C9   0.020
 7CR  plan-1  C14  0.020
 7CR  plan-1  H15  0.020
 7CR  plan-1  H16  0.020
 7CR  plan-1  H24  0.020
 7CR  plan-1  CL   0.020
 7CR  plan-2  C15  0.020
 7CR  plan-2  C16  0.020
 7CR  plan-2  C17  0.020
 7CR  plan-2  C19  0.020
 7CR  plan-2  C20  0.020
 7CR  plan-2  C21  0.020
 7CR  plan-2  O3   0.020
 7CR  plan-2  N2   0.020
 7CR  plan-2  O4   0.020
 7CR  plan-2  C18  0.020
 7CR  plan-2  C    0.020
 7CR  plan-2  H17  0.020
 7CR  plan-2  H18  0.020
 7CR  plan-2  H19  0.020
 7CR  plan-2  H20  0.020
 7CR  plan-3  N1   0.020
 7CR  plan-3  C7   0.020
 7CR  plan-3  O1   0.020
 7CR  plan-3  O2   0.020

