# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 18:42:40 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(Cl)cc(COC(=O)N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1
#
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
 6ZO  6ZO  '(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate'  ligand  53  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_6ZO
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
 6ZO  C7    C   CH2   0  -0.206  -5.0318   0.7888  -1.5314
 6ZO  C6    C   CR16  0  -0.185  -7.9994  -0.5795   1.2604
 6ZO  C1    C   CR6   0   0.051  -6.0483   0.2922  -0.5440
 6ZO  C5    C   CR6   0  -0.026  -7.9893  -1.0228  -0.0504
 6ZO  C4    C   CR6   0  -0.026  -7.0095   0.3117   1.6484
 6ZO  C3    C   CR16  0  -0.256  -7.0256  -0.6033  -0.9552
 6ZO  C2    C   CR16  0  -0.237  -6.0385   0.7550   0.7689
 6ZO  C30   C   CR5   0   0.652  10.4555  -0.1056   0.6501
 6ZO  O29   O   O     0  -0.462   9.5126  -1.0894   0.6062
 6ZO  C26   C   CR56  0   0.341   8.2852  -0.5056   0.4969
 6ZO  C24   C   CR16  0  -0.359   7.0645  -1.1141   0.4206
 6ZO  N31   N   NR15  0  -0.733   9.7995   1.0862   0.5689
 6ZO  C28   C   CR56  0   0.343   8.4466   0.8756   0.4719
 6ZO  C27   C   CR16  0  -0.275   7.3574   1.7159   0.3666
 6ZO  C25   C   CR16  0  -0.304   6.1069   1.1135   0.2865
 6ZO  C23   C   CR6   0  -0.022   5.9448  -0.2743   0.3117
 6ZO  C21   C   C     0   0.389   4.6026  -0.9121   0.2261
 6ZO  O22   O   O     0  -0.403   4.4974  -2.1211   0.2656
 6ZO  C20   C   CH2   0  -0.609   3.3929  -0.0237   0.0929
 6ZO  N16   N   NT    0  -0.434   0.9472   0.1169  -0.0481
 6ZO  C14   C   CH2   0  -0.292   0.7720   0.6727  -1.3772
 6ZO  C12   C   CH2   0  -0.304  -0.3403   1.7051  -1.3892
 6ZO  C15   C   CH2   0  -0.282  -0.2853  -0.5084   0.3903
 6ZO  C13   C   CH2   0  -0.311  -1.4190   0.5019   0.4228
 6ZO  N11   N   NT    0  -0.497  -1.5681   1.1265  -0.8797
 6ZO  C9    C   C     0   0.777  -2.7219   1.2549  -1.5596
 6ZO  O10   O   O     0  -0.528  -2.8426   1.8124  -2.6340
 6ZO  O8    O   O2    0  -0.484  -3.7527   0.6871  -0.9193
 6ZO  CL19  CL  CL    0  -0.110  -9.2029  -2.1417  -0.5665
 6ZO  CL18  CL  CL    0  -0.111  -6.9973   0.8817   3.2822
 6ZO  H1    H   HCH2  0   0.256  -5.0704   0.1945  -2.4469
 6ZO  H2    H   HCH2  0   0.260  -5.2498   1.8264  -1.7958
 6ZO  H3    H   HCR6  0   0.303  -8.7501  -0.9190   1.9599
 6ZO  H4    H   HCR6  0   0.286  -7.0344  -0.9752  -1.9713
 6ZO  H5    H   HCR6  0   0.282  -5.2786   1.4495   1.1033
 6ZO  H6    H   HCR6  0   0.285   6.9631  -2.1904   0.4423
 6ZO  H7    H   HNR5  0   0.440  10.2703   1.9783   0.5813
 6ZO  H8    H   HCR6  0   0.289   7.4649   2.7910   0.3463
 6ZO  H9    H   HCR6  0   0.274   5.2448   1.7602   0.2037
 6ZO  H10   H   HCH2  0   0.277   3.3622   0.6658   0.9424
 6ZO  H11   H   HCH2  0   0.274   3.5292   0.6093  -0.7897
 6ZO  H12   H   HCH2  0   0.209   2.0871  -1.5002  -0.8131
 6ZO  H13   H   HCH2  0   0.240   1.9754  -1.3865   0.9359
 6ZO  H15   H   HCH2  0   0.247   1.6915   1.1629  -1.7014
 6ZO  H16   H   HCH2  0   0.203   0.5485  -0.1150  -2.1174
 6ZO  H17   H   HCH2  0   0.239  -0.0535   2.5574  -0.7638
 6ZO  H18   H   HCH2  0   0.267  -0.4930   2.0711  -2.4007
 6ZO  H19   H   HCH2  0   0.200  -0.5762  -1.3547  -0.2553
 6ZO  H20   H   HCH2  0   0.247  -0.1488  -0.9033   1.3993
 6ZO  H21   H   HCH2  0   0.273  -2.3369   0.0075   0.7242
 6ZO  H22   H   HCH2  0   0.238  -1.1972   1.2743   1.1669
 6ZO  C17   C   CH2   0  -0.248   2.0791  -0.7897   0.0275
 6ZO  O32   O   O     0  -0.439  11.6296  -0.3304   0.7441

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
 6ZO  O32   C30   double    1.199  0.020  1.199
 6ZO  C30   O29   single    1.363  0.020  1.363
 6ZO  C30   N31   single    1.363  0.020  1.363
 6ZO  O29   C26   single    1.364  0.020  1.364
 6ZO  N31   C28   single    1.373  0.020  1.373
 6ZO  C26   C28   aromatic  1.391  0.020  1.391
 6ZO  C26   C24   aromatic  1.366  0.020  1.366
 6ZO  C28   C27   aromatic  1.380  0.020  1.380
 6ZO  C24   C23   aromatic  1.404  0.020  1.404
 6ZO  C27   C25   aromatic  1.390  0.020  1.390
 6ZO  C23   C25   aromatic  1.397  0.020  1.397
 6ZO  C23   C21   single    1.488  0.020  1.488
 6ZO  C21   O22   double    1.214  0.020  1.214
 6ZO  C21   C20   single    1.507  0.020  1.507
 6ZO  C20   C17   single    1.522  0.020  1.522
 6ZO  C17   N16   single    1.452  0.020  1.452
 6ZO  C14   N16   single    1.451  0.020  1.451
 6ZO  C14   C12   single    1.518  0.020  1.518
 6ZO  N16   C15   single    1.450  0.020  1.450
 6ZO  CL19  C5    single    1.730  0.020  1.730
 6ZO  C12   N11   single    1.450  0.020  1.450
 6ZO  C5    C6    aromatic  1.384  0.020  1.384
 6ZO  C5    C3    aromatic  1.387  0.020  1.387
 6ZO  C15   C13   single    1.519  0.020  1.519
 6ZO  C6    C4    aromatic  1.387  0.020  1.387
 6ZO  C3    C1    aromatic  1.388  0.020  1.388
 6ZO  N11   C13   single    1.452  0.020  1.452
 6ZO  N11   C9    single    1.345  0.020  1.345
 6ZO  C4    CL18  single    1.730  0.020  1.730
 6ZO  C4    C2    aromatic  1.383  0.020  1.383
 6ZO  O8    C9    single    1.340  0.020  1.340
 6ZO  O8    C7    single    1.422  0.020  1.422
 6ZO  C1    C2    aromatic  1.392  0.020  1.392
 6ZO  C1    C7    single    1.502  0.020  1.502
 6ZO  C9    O10   double    1.216  0.020  1.216
 6ZO  C7    H1    single    0.970  0.020  1.090
 6ZO  C7    H2    single    0.970  0.020  1.090
 6ZO  C6    H3    single    0.930  0.020  1.080
 6ZO  C3    H4    single    0.930  0.020  1.080
 6ZO  C2    H5    single    0.930  0.020  1.080
 6ZO  C24   H6    single    0.930  0.020  1.080
 6ZO  N31   H7    single    0.860  0.020  1.020
 6ZO  C27   H8    single    0.930  0.020  1.080
 6ZO  C25   H9    single    0.930  0.020  1.080
 6ZO  C20   H10   single    0.970  0.020  1.090
 6ZO  C20   H11   single    0.970  0.020  1.090
 6ZO  C17   H12   single    0.970  0.020  1.090
 6ZO  C17   H13   single    0.970  0.020  1.090
 6ZO  C14   H15   single    0.970  0.020  1.090
 6ZO  C14   H16   single    0.970  0.020  1.090
 6ZO  C12   H17   single    0.970  0.020  1.090
 6ZO  C12   H18   single    0.970  0.020  1.090
 6ZO  C15   H19   single    0.970  0.020  1.090
 6ZO  C15   H20   single    0.970  0.020  1.090
 6ZO  C13   H21   single    0.970  0.020  1.090
 6ZO  C13   H22   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
 6ZO  H2    C7   H1   107.87  3.000
 6ZO  H2    C7   O8   110.59  3.000
 6ZO  H1    C7   O8   110.72  3.000
 6ZO  H2    C7   C1   109.76  3.000
 6ZO  H1    C7   C1   110.32  3.000
 6ZO  O8    C7   C1   107.59  3.000
 6ZO  H3    C6   C4   121.09  3.000
 6ZO  H3    C6   C5   121.17  3.000
 6ZO  C4    C6   C5   117.75  3.000
 6ZO  C2    C1   C3   119.92  3.000
 6ZO  C2    C1   C7   120.36  3.000
 6ZO  C3    C1   C7   119.69  3.000
 6ZO  CL19  C5   C3   119.25  3.000
 6ZO  C3    C5   C6   121.75  3.000
 6ZO  CL19  C5   C6   119.00  3.000
 6ZO  CL18  C4   C2   119.33  3.000
 6ZO  C2    C4   C6   121.94  3.000
 6ZO  CL18  C4   C6   118.74  3.000
 6ZO  H4    C3   C5   120.20  3.000
 6ZO  H4    C3   C1   120.37  3.000
 6ZO  C5    C3   C1   119.42  3.000
 6ZO  H5    C2   C4   120.14  3.000
 6ZO  H5    C2   C1   120.64  3.000
 6ZO  C4    C2   C1   119.22  3.000
 6ZO  N31   C30  O29  107.23  3.000
 6ZO  N31   C30  O32  129.78  3.000
 6ZO  O29   C30  O32  122.98  3.000
 6ZO  C26   O29  C30  108.43  3.000
 6ZO  C28   C26  C24  123.02  3.000
 6ZO  C24   C26  O29  128.18  3.000
 6ZO  C28   C26  O29  108.79  3.000
 6ZO  H6    C24  C23  121.48  3.000
 6ZO  H6    C24  C26  121.74  3.000
 6ZO  C23   C24  C26  116.78  3.000
 6ZO  H7    N31  C28  126.62  3.000
 6ZO  H7    N31  C30  123.24  3.000
 6ZO  C28   N31  C30  110.15  3.000
 6ZO  C27   C28  N31  133.63  3.000
 6ZO  C27   C28  C26  120.97  3.000
 6ZO  N31   C28  C26  105.39  3.000
 6ZO  H8    C27  C25  121.29  3.000
 6ZO  H8    C27  C28  121.93  3.000
 6ZO  C25   C27  C28  116.78  3.000
 6ZO  H9    C25  C23  120.20  3.000
 6ZO  H9    C25  C27  117.55  3.000
 6ZO  C23   C25  C27  122.25  3.000
 6ZO  C21   C23  C25  121.94  3.000
 6ZO  C21   C23  C24  117.86  3.000
 6ZO  C25   C23  C24  120.19  3.000
 6ZO  C20   C21  O22  121.35  3.000
 6ZO  C20   C21  C23  118.45  3.000
 6ZO  O22   C21  C23  120.20  3.000
 6ZO  H11   C20  H10  105.37  3.000
 6ZO  H11   C20  C17  111.34  3.000
 6ZO  H10   C20  C17  109.04  3.000
 6ZO  H11   C20  C21  108.19  3.000
 6ZO  H10   C20  C21  108.98  3.000
 6ZO  C17   C20  C21  113.58  3.000
 6ZO  C15   N16  C14  109.84  3.000
 6ZO  C15   N16  C17  112.18  3.000
 6ZO  C14   N16  C17  112.39  3.000
 6ZO  H16   C14  H15  106.97  3.000
 6ZO  H16   C14  C12  109.37  3.000
 6ZO  H15   C14  C12  108.03  3.000
 6ZO  H16   C14  N16  111.43  3.000
 6ZO  H15   C14  N16  110.03  3.000
 6ZO  C12   C14  N16  110.87  3.000
 6ZO  H18   C12  H17  107.83  3.000
 6ZO  H18   C12  N11  110.04  3.000
 6ZO  H17   C12  N11  109.37  3.000
 6ZO  H18   C12  C14  109.85  3.000
 6ZO  H17   C12  C14  109.44  3.000
 6ZO  N11   C12  C14  110.27  3.000
 6ZO  H20   C15  H19  107.23  3.000
 6ZO  H20   C15  C13  108.31  3.000
 6ZO  H19   C15  C13  109.02  3.000
 6ZO  H20   C15  N16  109.21  3.000
 6ZO  H19   C15  N16  112.20  3.000
 6ZO  C13   C15  N16  110.74  3.000
 6ZO  H22   C13  H21  107.69  3.000
 6ZO  H22   C13  N11  109.07  3.000
 6ZO  H21   C13  N11  110.98  3.000
 6ZO  H22   C13  C15  109.42  3.000
 6ZO  H21   C13  C15  109.53  3.000
 6ZO  N11   C13  C15  110.10  3.000
 6ZO  C9    N11  C13  125.62  3.000
 6ZO  C9    N11  C12  120.70  3.000
 6ZO  C13   N11  C12  113.57  3.000
 6ZO  O8    C9   O10  122.68  3.000
 6ZO  O10   C9   N11  125.12  3.000
 6ZO  O8    C9   N11  112.20  3.000
 6ZO  C9    O8   C7   117.14  3.000
 6ZO  H13   C17  H12  106.46  3.000
 6ZO  H13   C17  N16  108.09  3.000
 6ZO  H12   C17  N16  111.65  3.000
 6ZO  H13   C17  C20  108.74  3.000
 6ZO  H12   C17  C20  110.57  3.000
 6ZO  N16   C17  C20  111.14  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
 6ZO  CONST_01  C1    C3   C5   C6      0.00   0.0  0
 6ZO  CONST_02  C1    C2   C4   C6      0.00   0.0  0
 6ZO  CONST_03  C2    C4   C6   C5      0.00   0.0  0
 6ZO  CONST_04  C2    C1   C3   C5      0.00   0.0  0
 6ZO  CONST_05  C3    C5   C6   C4      0.00   0.0  0
 6ZO  CONST_06  C3    C1   C2   C4      0.00   0.0  0
 6ZO  CONST_07  C25   C27  C28  C26     0.00   0.0  0
 6ZO  CONST_08  C25   C23  C24  C26     0.00   0.0  0
 6ZO  CONST_09  C27   C28  C26  C24     0.00   0.0  0
 6ZO  CONST_10  C27   C25  C23  C24     0.00   0.0  0
 6ZO  CONST_11  C23   C24  C26  C28     0.00   0.0  0
 6ZO  CONST_12  C23   C25  C27  C28     0.00   0.0  0
 6ZO  CONST_13  C5    C3   C1   C7    180.00   0.0  0
 6ZO  CONST_14  C4    C2   C1   C7    180.00   0.0  0
 6ZO  CONST_15  CL19  C5   C3   C1    180.00   0.0  0
 6ZO  CONST_16  CL18  C4   C2   C1    180.00   0.0  0
 6ZO  CONST_17  CL18  C4   C6   C5    180.00   0.0  0
 6ZO  CONST_18  CL19  C5   C6   C4    180.00   0.0  0
 6ZO  CONST_19  C21   C23  C24  C26   180.00   0.0  0
 6ZO  CONST_20  C21   C23  C25  C27   180.00   0.0  0
 6ZO  CONST_21  H4    C3   C5   C6    180.00   0.0  0
 6ZO  CONST_22  H5    C2   C4   C6    180.00   0.0  0
 6ZO  CONST_23  H3    C6   C5   C3    180.00   0.0  0
 6ZO  CONST_24  H6    C24  C26  O29     0.00   0.0  0
 6ZO  CONST_25  H8    C27  C28  C26   180.00   0.0  0
 6ZO  CONST_26  H9    C25  C23  C24   180.00   0.0  0
 6ZO  Var_01    N11   C12  C14  N16   -55.55  30.0  1
 6ZO  Var_02    N11   C13  C15  N16    56.01  30.0  1
 6ZO  Var_03    C13   C15  N16  C14   -59.58  30.0  1
 6ZO  Var_04    C13   N11  C12  C14    53.33  30.0  1
 6ZO  Var_05    C15   N16  C14  C12    59.34  30.0  1
 6ZO  Var_06    C15   C13  N11  C12   -53.54  30.0  1
 6ZO  Var_07    O8    C7   C1   C3   -133.05  30.0  2
 6ZO  Var_08    O22   C21  C23  C24     0.80  30.0  2
 6ZO  Var_09    C14   N16  C17  C20    77.51  30.0  3
 6ZO  Var_10    O8    C9   N11  C12  -178.38  30.0  2
 6ZO  Var_11    N11   C9   O8   C7    178.56  30.0  3
 6ZO  Var_12    C17   C20  C21  C23  -179.47  30.0  3
 6ZO  Var_13    N16   C17  C20  C21   177.79  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
 6ZO  plan-1  C7    0.020
 6ZO  plan-1  C6    0.020
 6ZO  plan-1  C1    0.020
 6ZO  plan-1  C5    0.020
 6ZO  plan-1  C4    0.020
 6ZO  plan-1  C3    0.020
 6ZO  plan-1  C2    0.020
 6ZO  plan-1  CL19  0.020
 6ZO  plan-1  CL18  0.020
 6ZO  plan-1  H3    0.020
 6ZO  plan-1  H4    0.020
 6ZO  plan-1  H5    0.020
 6ZO  plan-2  C30   0.020
 6ZO  plan-2  O29   0.020
 6ZO  plan-2  C26   0.020
 6ZO  plan-2  C24   0.020
 6ZO  plan-2  N31   0.020
 6ZO  plan-2  C28   0.020
 6ZO  plan-2  C27   0.020
 6ZO  plan-2  C25   0.020
 6ZO  plan-2  C23   0.020
 6ZO  plan-2  C21   0.020
 6ZO  plan-2  H6    0.020
 6ZO  plan-2  H7    0.020
 6ZO  plan-2  H8    0.020
 6ZO  plan-2  H9    0.020
 6ZO  plan-2  O32   0.020
 6ZO  plan-3  C23   0.020
 6ZO  plan-3  C21   0.020
 6ZO  plan-3  O22   0.020
 6ZO  plan-3  C20   0.020
 6ZO  plan-4  N11   0.020
 6ZO  plan-4  C9    0.020
 6ZO  plan-4  O10   0.020
 6ZO  plan-4  O8    0.020

