# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 01:08:49 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CC(=O)c1cccc(c1)N(Cc2ccccc2)Cc3ccccc3
#
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
 LZQ  LZQ  '4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid'  ligand  49  29  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LZQ
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
 LZQ  C01   C  CR16   0  -0.338  -1.3199  -1.6610   1.3662
 LZQ  C07   C  C      0   0.379  -2.6110  -0.1472  -0.1848
 LZQ  C09   C  C      0   0.254  -5.0894  -0.4647  -0.6044
 LZQ  C10   C  C      0   0.338  -6.3920   0.0115   0.1013
 LZQ  C13   C  CR6    0   0.093   4.1282  -1.4641   0.3093
 LZQ  C19   C  CR6    0   0.090   1.8321   2.5188  -0.5925
 LZQ  N01   N  NT     0  -0.521   2.2570   0.1735   0.1478
 LZQ  O01   O  O      0  -0.573  -6.3675  -0.0096   1.3440
 LZQ  C02   C  CR16   0  -0.226  -0.1014  -2.0571   1.8955
 LZQ  C14   C  CR16   0  -0.297   5.1039  -2.0769   1.0925
 LZQ  C20   C  CR16   0  -0.293   1.6554   2.9331   0.7217
 LZQ  O02   O  O      0  -0.388  -2.6101   0.7706  -0.9755
 LZQ  O10   O  O      0  -0.378  -5.0475  -0.6047  -1.8016
 LZQ  O11   O  OC    -1  -0.580  -7.3109   0.3501  -0.6548
 LZQ  C03   C  CR16   0  -0.332   1.0832  -1.4641   1.4971
 LZQ  C15   C  CR16   0  -0.242   5.7163  -3.2497   0.6748
 LZQ  C21   C  CR16   0  -0.237   1.2739   4.2398   1.0049
 LZQ  C04   C  CR6    0   0.422   1.0868  -0.4278   0.5452
 LZQ  C16   C  CR16   0  -0.270   5.3574  -3.8304  -0.5356
 LZQ  C22   C  CR16   0  -0.270   1.0651   5.1471  -0.0235
 LZQ  C05   C  CR16   0  -0.366  -0.1507  -0.0296   0.0232
 LZQ  C17   C  CR16   0  -0.236   4.3828  -3.2285  -1.3191
 LZQ  C23   C  CR16   0  -0.242   1.2372   4.7388  -1.3413
 LZQ  C06   C  CR6    0   0.007  -1.3382  -0.6390   0.4200
 LZQ  C18   C  CR16   0  -0.296   3.7719  -2.0533  -0.8983
 LZQ  C24   C  CR16   0  -0.294   1.6153   3.4344  -1.6206
 LZQ  C08   C  CH2    0  -0.708  -3.8981  -0.7996   0.2635
 LZQ  C11   C  CH2    0  -0.399   3.5081  -0.1645   0.7782
 LZQ  C12   C  CH2    0  -0.396   2.2709   1.1132  -0.9438
 LZQ  H01   H  HCR6   0   0.256  -2.2266  -2.1467   1.6980
 LZQ  H02   H  HCR6   0   0.261  -0.0673  -2.8510   2.6299
 LZQ  H14   H  HCR6   0   0.250   5.3825  -1.6348   2.0427
 LZQ  H20   H  HCR6   0   0.252   1.8062   2.2332   1.5343
 LZQ  H03   H  HCR6   0   0.270   2.0055  -1.8276   1.9278
 LZQ  H15   H  HCR6   0   0.255   6.4697  -3.7147   1.2977
 LZQ  H21   H  HCR6   0   0.254   1.1372   4.5463   2.0341
 LZQ  H16   H  HCR6   0   0.254   5.8303  -4.7478  -0.8615
 LZQ  H22   H  HCR6   0   0.254   0.7670   6.1636   0.1985
 LZQ  H05   H  HCR6   0   0.266  -0.2123   0.7757  -0.6941
 LZQ  H17   H  HCR6   0   0.255   4.0922  -3.6749  -2.2616
 LZQ  H23   H  HCR6   0   0.254   1.0736   5.4367  -2.1524
 LZQ  H18   H  HCR6   0   0.255   3.0076  -1.6018  -1.5188
 LZQ  H24   H  HCR6   0   0.249   1.7423   3.1219  -2.6511
 LZQ  H08   H  HCH2   0   0.300  -3.7844  -1.8885   0.2612
 LZQ  H08A  H  HCH2   0   0.309  -4.0836  -0.5247   1.3032
 LZQ  H11   H  HCH2   0   0.264   3.3891  -0.1872   1.8656
 LZQ  H11A  H  HCH2   0   0.289   4.2095   0.6515   0.5892
 LZQ  H12   H  HCH2   0   0.265   1.6629   0.7398  -1.7751
 LZQ  H12A  H  HCH2   0   0.289   3.2887   1.1519  -1.3381

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
 LZQ  C06  C01   aromatic  1.393  0.020  1.393
 LZQ  C02  C01   aromatic  1.386  0.020  1.386
 LZQ  C01  H01   single    0.930  0.020  1.080
 LZQ  C06  C07   single    1.493  0.020  1.493
 LZQ  C07  C08   single    1.511  0.020  1.511
 LZQ  C07  O02   double    1.211  0.020  1.211
 LZQ  C08  C09   single    1.511  0.020  1.511
 LZQ  C09  C10   single    1.556  0.020  1.556
 LZQ  C09  O10   double    1.206  0.020  1.206
 LZQ  O01  C10   deloc     1.243  0.020  1.243
 LZQ  C10  O11   deloc     1.237  0.020  1.237
 LZQ  C18  C13   aromatic  1.390  0.020  1.390
 LZQ  C11  C13   single    1.514  0.020  1.514
 LZQ  C13  C14   aromatic  1.393  0.020  1.393
 LZQ  C20  C19   aromatic  1.389  0.020  1.389
 LZQ  C19  C12   single    1.514  0.020  1.514
 LZQ  C19  C24   aromatic  1.394  0.020  1.394
 LZQ  C12  N01   single    1.440  0.020  1.440
 LZQ  C11  N01   single    1.441  0.020  1.441
 LZQ  N01  C04   single    1.374  0.020  1.374
 LZQ  C03  C02   aromatic  1.383  0.020  1.383
 LZQ  C02  H02   single    0.930  0.020  1.080
 LZQ  C14  C15   aromatic  1.387  0.020  1.387
 LZQ  C14  H14   single    0.930  0.020  1.080
 LZQ  C21  C20   aromatic  1.390  0.020  1.390
 LZQ  C20  H20   single    0.930  0.020  1.080
 LZQ  C04  C03   aromatic  1.407  0.020  1.407
 LZQ  C03  H03   single    0.930  0.020  1.080
 LZQ  C16  C15   aromatic  1.390  0.020  1.390
 LZQ  C15  H15   single    0.930  0.020  1.080
 LZQ  C21  C22   aromatic  1.387  0.020  1.387
 LZQ  C21  H21   single    0.930  0.020  1.080
 LZQ  C04  C05   aromatic  1.401  0.020  1.401
 LZQ  C17  C16   aromatic  1.388  0.020  1.388
 LZQ  C16  H16   single    0.930  0.020  1.080
 LZQ  C22  C23   aromatic  1.390  0.020  1.390
 LZQ  C22  H22   single    0.930  0.020  1.080
 LZQ  C05  C06   aromatic  1.393  0.020  1.393
 LZQ  C05  H05   single    0.930  0.020  1.080
 LZQ  C18  C17   aromatic  1.390  0.020  1.390
 LZQ  C17  H17   single    0.930  0.020  1.080
 LZQ  C23  C24   aromatic  1.387  0.020  1.387
 LZQ  C23  H23   single    0.930  0.020  1.080
 LZQ  C18  H18   single    0.930  0.020  1.080
 LZQ  C24  H24   single    0.930  0.020  1.080
 LZQ  C08  H08   single    0.970  0.020  1.090
 LZQ  C08  H08A  single    0.970  0.020  1.090
 LZQ  C11  H11   single    0.970  0.020  1.090
 LZQ  C11  H11A  single    0.970  0.020  1.090
 LZQ  C12  H12   single    0.970  0.020  1.090
 LZQ  C12  H12A  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
 LZQ  H01   C01  C06  121.82  3.000
 LZQ  H01   C01  C02  119.46  3.000
 LZQ  C06   C01  C02  118.72  3.000
 LZQ  C08   C07  C06  117.64  3.000
 LZQ  C08   C07  O02  121.43  3.000
 LZQ  C06   C07  O02  120.90  3.000
 LZQ  C08   C09  O10  121.12  3.000
 LZQ  O10   C09  C10  120.98  3.000
 LZQ  C08   C09  C10  117.85  3.000
 LZQ  O11   C10  O01  129.07  3.000
 LZQ  O11   C10  C09  115.36  3.000
 LZQ  O01   C10  C09  115.57  3.000
 LZQ  C11   C13  C18  121.85  3.000
 LZQ  C11   C13  C14  119.36  3.000
 LZQ  C18   C13  C14  118.78  3.000
 LZQ  C12   C19  C24  118.94  3.000
 LZQ  C24   C19  C20  118.83  3.000
 LZQ  C12   C19  C20  122.23  3.000
 LZQ  C12   N01  C11  118.43  3.000
 LZQ  C11   N01  C04  120.67  3.000
 LZQ  C12   N01  C04  120.85  3.000
 LZQ  H02   C02  C03  118.88  3.000
 LZQ  H02   C02  C01  119.76  3.000
 LZQ  C03   C02  C01  121.35  3.000
 LZQ  H14   C14  C15  119.67  3.000
 LZQ  H14   C14  C13  119.55  3.000
 LZQ  C15   C14  C13  120.78  3.000
 LZQ  H20   C20  C21  119.52  3.000
 LZQ  H20   C20  C19  119.95  3.000
 LZQ  C21   C20  C19  120.52  3.000
 LZQ  H03   C03  C04  121.00  3.000
 LZQ  H03   C03  C02  118.15  3.000
 LZQ  C04   C03  C02  120.84  3.000
 LZQ  H15   C15  C16  120.10  3.000
 LZQ  H15   C15  C14  119.80  3.000
 LZQ  C16   C15  C14  120.10  3.000
 LZQ  H21   C21  C22  120.04  3.000
 LZQ  H21   C21  C20  119.63  3.000
 LZQ  C22   C21  C20  120.33  3.000
 LZQ  C05   C04  C03  117.34  3.000
 LZQ  C05   C04  N01  121.33  3.000
 LZQ  C03   C04  N01  121.33  3.000
 LZQ  H16   C16  C17  120.30  3.000
 LZQ  H16   C16  C15  120.24  3.000
 LZQ  C17   C16  C15  119.47  3.000
 LZQ  H22   C22  C23  120.29  3.000
 LZQ  H22   C22  C21  120.24  3.000
 LZQ  C23   C22  C21  119.47  3.000
 LZQ  H05   C05  C06  117.83  3.000
 LZQ  H05   C05  C04  120.65  3.000
 LZQ  C06   C05  C04  121.51  3.000
 LZQ  H17   C17  C18  119.62  3.000
 LZQ  H17   C17  C16  120.08  3.000
 LZQ  C18   C17  C16  120.30  3.000
 LZQ  H23   C23  C24  119.79  3.000
 LZQ  H23   C23  C22  120.14  3.000
 LZQ  C24   C23  C22  120.07  3.000
 LZQ  C05   C06  C07  117.87  3.000
 LZQ  C05   C06  C01  120.23  3.000
 LZQ  C07   C06  C01  121.89  3.000
 LZQ  H18   C18  C17  119.29  3.000
 LZQ  H18   C18  C13  120.13  3.000
 LZQ  C17   C18  C13  120.58  3.000
 LZQ  H24   C24  C23  119.64  3.000
 LZQ  H24   C24  C19  119.57  3.000
 LZQ  C23   C24  C19  120.79  3.000
 LZQ  H08A  C08  H08  105.68  3.000
 LZQ  H08A  C08  C09  110.93  3.000
 LZQ  H08   C08  C09  107.52  3.000
 LZQ  H08A  C08  C07  108.58  3.000
 LZQ  H08   C08  C07  109.90  3.000
 LZQ  C09   C08  C07  113.92  3.000
 LZQ  H11A  C11  H11  104.91  3.000
 LZQ  H11A  C11  N01  107.85  3.000
 LZQ  H11   C11  N01  110.19  3.000
 LZQ  H11A  C11  C13  108.94  3.000
 LZQ  H11   C11  C13  109.53  3.000
 LZQ  N01   C11  C13  114.92  3.000
 LZQ  H12A  C12  H12  104.79  3.000
 LZQ  H12A  C12  N01  107.80  3.000
 LZQ  H12   C12  N01  110.32  3.000
 LZQ  H12A  C12  C19  108.72  3.000
 LZQ  H12   C12  C19  109.37  3.000
 LZQ  N01   C12  C19  115.29  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
 LZQ  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 LZQ  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 LZQ  CONST_03  C16  C17  C18  C13     0.00   0.0  0
 LZQ  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 LZQ  CONST_05  C22  C21  C20  C19     0.00   0.0  0
 LZQ  CONST_06  C22  C23  C24  C19     0.00   0.0  0
 LZQ  CONST_07  C05  C06  C01  C02     0.00   0.0  0
 LZQ  CONST_08  C05  C04  C03  C02     0.00   0.0  0
 LZQ  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 LZQ  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 LZQ  CONST_11  C23  C24  C19  C20     0.00   0.0  0
 LZQ  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 LZQ  CONST_13  C06  C01  C02  C03     0.00   0.0  0
 LZQ  CONST_14  C06  C05  C04  C03     0.00   0.0  0
 LZQ  CONST_15  C18  C13  C14  C15     0.00   0.0  0
 LZQ  CONST_16  C18  C17  C16  C15     0.00   0.0  0
 LZQ  CONST_17  C24  C19  C20  C21     0.00   0.0  0
 LZQ  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 LZQ  CONST_19  C02  C01  C06  C07   180.00   0.0  0
 LZQ  CONST_20  C04  C05  C06  C07   180.00   0.0  0
 LZQ  CONST_21  C02  C03  C04  N01   180.00   0.0  0
 LZQ  CONST_22  C06  C05  C04  N01   180.00   0.0  0
 LZQ  CONST_23  C11  C13  C14  C15   180.00   0.0  0
 LZQ  CONST_24  C12  C19  C20  C21   180.00   0.0  0
 LZQ  CONST_25  C11  C13  C18  C17   180.00   0.0  0
 LZQ  CONST_26  C12  C19  C24  C23   180.00   0.0  0
 LZQ  CONST_27  H05  C05  C06  C01   180.00   0.0  0
 LZQ  CONST_28  H03  C03  C02  C01   180.00   0.0  0
 LZQ  CONST_29  H17  C17  C18  C13   180.00   0.0  0
 LZQ  CONST_30  H15  C15  C14  C13   180.00   0.0  0
 LZQ  CONST_31  H21  C21  C20  C19   180.00   0.0  0
 LZQ  CONST_32  H23  C23  C24  C19   180.00   0.0  0
 LZQ  CONST_33  H18  C18  C13  C14   180.00   0.0  0
 LZQ  CONST_34  H16  C16  C15  C14   180.00   0.0  0
 LZQ  CONST_35  H24  C24  C19  C20   180.00   0.0  0
 LZQ  CONST_36  H22  C22  C21  C20   180.00   0.0  0
 LZQ  CONST_37  H01  C01  C02  C03   180.00   0.0  0
 LZQ  CONST_38  H02  C02  C03  C04   180.00   0.0  0
 LZQ  CONST_39  H14  C14  C15  C16   180.00   0.0  0
 LZQ  CONST_40  H20  C20  C21  C22   180.00   0.0  0
 LZQ  CONST_41  C12  N01  C04  C03   180.00   0.0  0
 LZQ  CONST_42  C11  N01  C04  C03     0.00   0.0  0
 LZQ  CONST_43  C12  N01  C04  C05     0.00   0.0  0
 LZQ  CONST_44  C11  N01  C04  C05   180.00   0.0  0
 LZQ  Var_01    C08  C07  C06  C01    -0.07  30.0  2
 LZQ  Var_02    C04  N01  C11  C13    78.75  30.0  3
 LZQ  Var_03    C20  C19  C12  N01    10.81  30.0  2
 LZQ  Var_04    C18  C13  C11  N01    19.66  30.0  2
 LZQ  Var_05    C06  C07  C08  C09  -167.21  30.0  1
 LZQ  Var_06    C10  C09  C08  C07  -130.61  30.0  3
 LZQ  Var_07    C08  C09  C10  O01    -4.64  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
 LZQ  plan-1  C19  0.020
 LZQ  plan-1  C20  0.020
 LZQ  plan-1  C21  0.020
 LZQ  plan-1  C22  0.020
 LZQ  plan-1  C23  0.020
 LZQ  plan-1  C24  0.020
 LZQ  plan-1  C12  0.020
 LZQ  plan-1  H20  0.020
 LZQ  plan-1  H21  0.020
 LZQ  plan-1  H22  0.020
 LZQ  plan-1  H23  0.020
 LZQ  plan-1  H24  0.020
 LZQ  plan-2  C01  0.020
 LZQ  plan-2  C07  0.020
 LZQ  plan-2  N01  0.020
 LZQ  plan-2  C02  0.020
 LZQ  plan-2  C03  0.020
 LZQ  plan-2  C04  0.020
 LZQ  plan-2  C05  0.020
 LZQ  plan-2  C06  0.020
 LZQ  plan-2  H01  0.020
 LZQ  plan-2  H02  0.020
 LZQ  plan-2  H03  0.020
 LZQ  plan-2  H05  0.020
 LZQ  plan-3  C13  0.020
 LZQ  plan-3  C14  0.020
 LZQ  plan-3  C15  0.020
 LZQ  plan-3  C16  0.020
 LZQ  plan-3  C17  0.020
 LZQ  plan-3  C18  0.020
 LZQ  plan-3  C11  0.020
 LZQ  plan-3  H14  0.020
 LZQ  plan-3  H15  0.020
 LZQ  plan-3  H16  0.020
 LZQ  plan-3  H17  0.020
 LZQ  plan-3  H18  0.020
 LZQ  plan-4  N01  0.020
 LZQ  plan-4  C04  0.020
 LZQ  plan-4  C11  0.020
 LZQ  plan-4  C12  0.020
 LZQ  plan-5  C07  0.020
 LZQ  plan-5  O02  0.020
 LZQ  plan-5  C06  0.020
 LZQ  plan-5  C08  0.020
 LZQ  plan-6  C09  0.020
 LZQ  plan-6  C10  0.020
 LZQ  plan-6  O10  0.020
 LZQ  plan-6  C08  0.020
 LZQ  plan-7  C09  0.020
 LZQ  plan-7  C10  0.020
 LZQ  plan-7  O01  0.020
 LZQ  plan-7  O11  0.020

