# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 05:25:47 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
#
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
 JDS  JDS  6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol  ligand  55  30  .  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_JDS
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
 JDS  CL1  CL  CL    0  -0.124   3.3746  -4.7541  -0.2719
 JDS  C01  C   CR6   0   0.178   4.8288   1.6501   0.6688
 JDS  N01  N   N     0  -0.474   5.4921   0.5636   0.9850
 JDS  O01  O   OH1   0  -0.536  -6.3268  -2.4773  -0.9684
 JDS  C02  C   CH2   0  -0.507   5.4685   2.9509   1.0751
 JDS  O02  O   OH1   0  -0.613  -7.8791   1.3082   1.3466
 JDS  C03  C   CH2   0  -0.449   5.0279   4.1266   0.2176
 JDS  N03  N   N     0  -0.402  -4.9754  -0.0905  -0.3344
 JDS  C04  C   CH2   0  -0.443   3.5103   4.1771   0.1772
 JDS  N04  N   N     0  -0.082  -6.7915  -2.4179   0.3009
 JDS  C05  C   CH2   0  -0.493   2.9393   2.9248  -0.4758
 JDS  C06  C   CR6   0  -0.015   3.5889   1.6394  -0.0243
 JDS  C07  C   CR66  0   0.171   4.9782  -0.6366   0.6550
 JDS  C08  C   CR66  0   0.072   3.7432  -0.7746  -0.0196
 JDS  C09  C   CR6   0   0.338   3.0490   0.4171  -0.3790
 JDS  C10  C   CR16  0  -0.302   5.7054  -1.7990   1.0027
 JDS  C11  C   CR16  0  -0.225   5.2247  -3.0443   0.7124
 JDS  C12  C   CR6   0  -0.041   3.9816  -3.1654   0.0638
 JDS  C13  C   CR16  0  -0.307   3.2496  -2.0697  -0.2972
 JDS  C14  C   CH2   0  -0.292   0.6120   0.5164  -0.3477
 JDS  C15  C   CH2   0  -0.448  -0.5735   0.6375  -1.2881
 JDS  C16  C   CH2   0  -0.425  -1.8916   0.7858  -0.5406
 JDS  C17  C   CH2   0  -0.493  -3.0863   0.8727  -1.4913
 JDS  C18  C   CR6   0   0.217  -4.3859   1.0165  -0.7544
 JDS  C19  C   CR16  0  -0.317  -4.9308   2.2725  -0.4794
 JDS  C20  C   CR16  0  -0.234  -6.1078   2.3612   0.2328
 JDS  C21  C   CR6   0   0.287  -6.7256   1.1916   0.6648
 JDS  C22  C   CR6   0   0.052  -6.1103  -0.0279   0.3590
 JDS  C23  C   C1    0  -0.170  -6.6968  -1.2823   0.8645
 JDS  H1   H   HOH1  0   0.478  -6.5129  -3.3828  -1.2403
 JDS  H2   H   HCH2  0   0.251   5.2007   3.1495   2.1193
 JDS  H3   H   HCH2  0   0.253   6.5519   2.8243   1.0573
 JDS  H4   H   HNH1  0   0.368   1.8039  -0.4734  -1.6713
 JDS  H5   H   HOH1  0   0.481  -8.3164   0.4586   1.4693
 JDS  H6   H   HCH2  0   0.241   5.4387   5.0533   0.6218
 JDS  H7   H   HCH2  0   0.225   5.4230   4.0207  -0.7975
 JDS  H8   H   HCH2  0   0.224   3.1284   4.2741   1.1984
 JDS  H9   H   HCH2  0   0.239   3.1600   5.0546  -0.3693
 JDS  H10  H   HCH2  0   0.253   1.8630   2.8980  -0.3090
 JDS  H11  H   HCH2  0   0.247   3.0611   2.9921  -1.5625
 JDS  H12  H   HCR6  0   0.268   6.6549  -1.6813   1.5089
 JDS  H13  H   HCR6  0   0.281   5.7862  -3.9291   0.9798
 JDS  H14  H   HCR6  0   0.264   2.2924  -2.2081  -0.7823
 JDS  H15  H   HCH2  0   0.226   0.4580  -0.3250   0.3415
 JDS  H16  H   HCH2  0   0.240   0.6797   1.4102   0.2744
 JDS  H17  H   HCH2  0   0.229  -0.4205   1.4963  -1.9486
 JDS  H18  H   HCH2  0   0.224  -0.6182  -0.2477  -1.9323
 JDS  H19  H   HCH2  0   0.227  -2.0332  -0.0616   0.1376
 JDS  H20  H   HCH2  0   0.227  -1.8606   1.6822   0.0872
 JDS  H21  H   HCH2  0   0.239  -2.9485   1.7191  -2.1690
 JDS  H22  H   HCH2  0   0.242  -3.1232  -0.0281  -2.1087
 JDS  H23  H   HCR6  0   0.268  -4.4376   3.1711  -0.8266
 JDS  H24  H   HCR6  0   0.281  -6.5577   3.3219   0.4502
 JDS  H25  H   H     0   0.275  -7.1009  -1.2844   1.8729
 JDS  N02  N   NH1   0  -0.674   1.8547   0.3628  -1.1049

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
 JDS  C15  C14  single    1.518  0.020  1.518
 JDS  C15  C16  single    1.523  0.020  1.523
 JDS  C14  N02  single    1.463  0.020  1.463
 JDS  N02  C09  single    1.399  0.020  1.399
 JDS  C16  C17  single    1.529  0.020  1.529
 JDS  CL1  C12  single    1.733  0.020  1.733
 JDS  C17  C18  single    1.501  0.020  1.501
 JDS  C09  C08  aromatic  1.425  0.020  1.425
 JDS  C09  C06  aromatic  1.382  0.020  1.382
 JDS  C13  C08  aromatic  1.413  0.020  1.413
 JDS  C13  C12  aromatic  1.366  0.020  1.366
 JDS  C05  C06  single    1.509  0.020  1.509
 JDS  C05  C04  single    1.523  0.020  1.523
 JDS  C08  C07  aromatic  1.414  0.020  1.414
 JDS  C12  C11  aromatic  1.407  0.020  1.407
 JDS  C06  C01  aromatic  1.421  0.020  1.421
 JDS  C04  C03  single    1.519  0.020  1.519
 JDS  C18  N03  aromatic  1.323  0.020  1.323
 JDS  C18  C19  aromatic  1.396  0.020  1.396
 JDS  N03  C22  aromatic  1.331  0.020  1.331
 JDS  C07  C10  aromatic  1.414  0.020  1.414
 JDS  C07  N01  aromatic  1.347  0.020  1.347
 JDS  C11  C10  aromatic  1.366  0.020  1.366
 JDS  C01  N01  aromatic  1.312  0.020  1.312
 JDS  C01  C02  single    1.505  0.020  1.505
 JDS  C03  C02  single    1.520  0.020  1.520
 JDS  C19  C20  aromatic  1.379  0.020  1.379
 JDS  C22  C23  single    1.474  0.020  1.474
 JDS  C22  C21  aromatic  1.400  0.020  1.400
 JDS  C23  N04  double    1.271  0.020  1.271
 JDS  C20  C21  aromatic  1.391  0.020  1.391
 JDS  N04  O01  single    1.353  0.020  1.353
 JDS  C21  O02  single    1.345  0.020  1.345
 JDS  O01  H1   single    0.850  0.020  0.980
 JDS  C02  H2   single    0.970  0.020  1.090
 JDS  C02  H3   single    0.970  0.020  1.090
 JDS  N02  H4   single    0.890  0.020  1.040
 JDS  O02  H5   single    0.850  0.020  0.980
 JDS  C03  H6   single    0.970  0.020  1.090
 JDS  C03  H7   single    0.970  0.020  1.090
 JDS  C04  H8   single    0.970  0.020  1.090
 JDS  C04  H9   single    0.970  0.020  1.090
 JDS  C05  H10  single    0.970  0.020  1.090
 JDS  C05  H11  single    0.970  0.020  1.090
 JDS  C10  H12  single    0.930  0.020  1.080
 JDS  C11  H13  single    0.930  0.020  1.080
 JDS  C13  H14  single    0.930  0.020  1.080
 JDS  C14  H15  single    0.970  0.020  1.090
 JDS  C14  H16  single    0.970  0.020  1.090
 JDS  C15  H17  single    0.970  0.020  1.090
 JDS  C15  H18  single    0.970  0.020  1.090
 JDS  C16  H19  single    0.970  0.020  1.090
 JDS  C16  H20  single    0.970  0.020  1.090
 JDS  C17  H21  single    0.970  0.020  1.090
 JDS  C17  H22  single    0.970  0.020  1.090
 JDS  C19  H23  single    0.930  0.020  1.080
 JDS  C20  H24  single    0.930  0.020  1.080
 JDS  C23  H25  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
 JDS  C06  C01  C02  120.60  3.000
 JDS  C02  C01  N01  115.84  3.000
 JDS  C06  C01  N01  123.56  3.000
 JDS  C07  N01  C01  119.10  3.000
 JDS  H1   O01  N04  103.86  3.000
 JDS  H3   C02  H2   106.21  3.000
 JDS  H3   C02  C03  111.61  3.000
 JDS  H2   C02  C03  109.05  3.000
 JDS  H3   C02  C01  108.50  3.000
 JDS  H2   C02  C01  108.05  3.000
 JDS  C03  C02  C01  113.13  3.000
 JDS  H5   O02  C21  112.18  3.000
 JDS  H7   C03  H6   106.84  3.000
 JDS  H7   C03  C04  109.83  3.000
 JDS  H6   C03  C04  110.96  3.000
 JDS  H7   C03  C02  110.10  3.000
 JDS  H6   C03  C02  109.80  3.000
 JDS  C04  C03  C02  109.28  3.000
 JDS  C22  N03  C18  120.39  3.000
 JDS  H9   C04  H8   106.49  3.000
 JDS  H9   C04  C05  109.02  3.000
 JDS  H8   C04  C05  109.99  3.000
 JDS  H9   C04  C03  111.15  3.000
 JDS  H8   C04  C03  109.07  3.000
 JDS  C05  C04  C03  111.01  3.000
 JDS  C23  N04  O01  115.44  3.000
 JDS  H11  C05  H10  105.26  3.000
 JDS  H11  C05  C06  107.53  3.000
 JDS  H10  C05  C06  111.01  3.000
 JDS  H11  C05  C04  109.45  3.000
 JDS  H10  C05  C04  108.96  3.000
 JDS  C06  C05  C04  114.24  3.000
 JDS  C09  C06  C05  120.54  3.000
 JDS  C05  C06  C01  121.01  3.000
 JDS  C09  C06  C01  118.21  3.000
 JDS  C10  C07  C08  119.08  3.000
 JDS  C10  C07  N01  118.43  3.000
 JDS  C08  C07  N01  122.49  3.000
 JDS  C13  C08  C09  123.12  3.000
 JDS  C13  C08  C07  119.22  3.000
 JDS  C09  C08  C07  117.65  3.000
 JDS  C08  C09  C06  118.97  3.000
 JDS  C06  C09  N02  120.06  3.000
 JDS  C08  C09  N02  120.95  3.000
 JDS  H12  C10  C11  120.47  3.000
 JDS  H12  C10  C07  118.46  3.000
 JDS  C11  C10  C07  121.07  3.000
 JDS  H13  C11  C12  120.14  3.000
 JDS  H13  C11  C10  120.70  3.000
 JDS  C12  C11  C10  119.15  3.000
 JDS  C13  C12  C11  121.73  3.000
 JDS  C11  C12  CL1  118.52  3.000
 JDS  C13  C12  CL1  119.75  3.000
 JDS  H14  C13  C12  119.33  3.000
 JDS  H14  C13  C08  120.95  3.000
 JDS  C12  C13  C08  119.72  3.000
 JDS  H16  C14  H15  106.16  3.000
 JDS  H16  C14  C15  109.65  3.000
 JDS  H15  C14  C15  109.90  3.000
 JDS  H16  C14  N02  109.16  3.000
 JDS  H15  C14  N02  111.30  3.000
 JDS  C15  C14  N02  110.55  3.000
 JDS  H18  C15  H17  106.55  3.000
 JDS  H18  C15  C16  109.39  3.000
 JDS  H17  C15  C16  109.94  3.000
 JDS  H18  C15  C14  109.37  3.000
 JDS  H17  C15  C14  109.11  3.000
 JDS  C16  C15  C14  112.32  3.000
 JDS  H20  C16  H19  106.39  3.000
 JDS  H20  C16  C17  109.40  3.000
 JDS  H19  C16  C17  109.16  3.000
 JDS  H20  C16  C15  109.68  3.000
 JDS  H19  C16  C15  109.93  3.000
 JDS  C17  C16  C15  112.12  3.000
 JDS  H22  C17  H21  107.00  3.000
 JDS  H22  C17  C18  109.09  3.000
 JDS  H21  C17  C18  109.84  3.000
 JDS  H22  C17  C16  109.32  3.000
 JDS  H21  C17  C16  109.33  3.000
 JDS  C18  C17  C16  112.12  3.000
 JDS  C19  C18  C17  121.38  3.000
 JDS  C19  C18  N03  121.09  3.000
 JDS  C17  C18  N03  117.50  3.000
 JDS  H23  C19  C20  120.09  3.000
 JDS  H23  C19  C18  120.38  3.000
 JDS  C20  C19  C18  119.52  3.000
 JDS  H24  C20  C21  119.93  3.000
 JDS  H24  C20  C19  121.03  3.000
 JDS  C21  C20  C19  119.04  3.000
 JDS  C22  C21  C20  117.98  3.000
 JDS  C20  C21  O02  117.73  3.000
 JDS  C22  C21  O02  124.28  3.000
 JDS  C23  C22  C21  119.44  3.000
 JDS  C21  C22  N03  121.97  3.000
 JDS  C23  C22  N03  118.53  3.000
 JDS  H25  C23  C22  117.90  3.000
 JDS  H25  C23  N04  112.46  3.000
 JDS  C22  C23  N04  129.62  3.000
 JDS  H4   N02  C14  109.51  3.000
 JDS  H4   N02  C09  111.44  3.000
 JDS  C14  N02  C09  116.91  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
 JDS  CONST_01  C08  C09  C06  C01     0.00   0.0  0
 JDS  CONST_02  C08  C07  N01  C01     0.00   0.0  0
 JDS  CONST_03  C10  C07  N01  C01   180.00   0.0  0
 JDS  CONST_04  C09  C08  C07  N01     0.00   0.0  0
 JDS  CONST_05  C13  C08  C07  N01   180.00   0.0  0
 JDS  CONST_06  C11  C10  C07  N01   180.00   0.0  0
 JDS  CONST_07  C09  C06  C01  N01     0.00   0.0  0
 JDS  CONST_08  C20  C19  C18  N03     0.00   0.0  0
 JDS  CONST_09  C20  C21  C22  N03     0.00   0.0  0
 JDS  CONST_10  C13  C08  C09  C06   180.00   0.0  0
 JDS  CONST_11  C07  C08  C09  C06     0.00   0.0  0
 JDS  CONST_12  C07  N01  C01  C06     0.00   0.0  0
 JDS  CONST_13  C12  C13  C08  C07     0.00   0.0  0
 JDS  CONST_14  C12  C11  C10  C07     0.00   0.0  0
 JDS  CONST_15  C11  C12  C13  C08     0.00   0.0  0
 JDS  CONST_16  C11  C10  C07  C08     0.00   0.0  0
 JDS  CONST_17  C12  C13  C08  C09   180.00   0.0  0
 JDS  CONST_18  C10  C07  C08  C09   180.00   0.0  0
 JDS  CONST_19  C13  C08  C07  C10     0.00   0.0  0
 JDS  CONST_20  C13  C12  C11  C10     0.00   0.0  0
 JDS  CONST_21  C21  C22  N03  C18     0.00   0.0  0
 JDS  CONST_22  C21  C20  C19  C18     0.00   0.0  0
 JDS  CONST_23  C22  N03  C18  C19     0.00   0.0  0
 JDS  CONST_24  C22  C21  C20  C19     0.00   0.0  0
 JDS  CONST_25  C08  C13  C12  CL1   180.00   0.0  0
 JDS  CONST_26  C10  C11  C12  CL1   180.00   0.0  0
 JDS  CONST_27  N02  C09  C06  C01   180.00   0.0  0
 JDS  CONST_28  C13  C08  C09  N02     0.00   0.0  0
 JDS  CONST_29  C07  C08  C09  N02   180.00   0.0  0
 JDS  CONST_30  C05  C06  C09  N02     0.00   0.0  0
 JDS  CONST_31  N03  C22  C21  O02   180.00   0.0  0
 JDS  CONST_32  C19  C20  C21  O02   180.00   0.0  0
 JDS  CONST_33  C22  N03  C18  C17   180.00   0.0  0
 JDS  CONST_34  C20  C19  C18  C17   180.00   0.0  0
 JDS  CONST_35  C23  C22  N03  C18   180.00   0.0  0
 JDS  CONST_36  C23  C22  C21  C20   180.00   0.0  0
 JDS  CONST_37  H12  C10  C07  N01     0.00   0.0  0
 JDS  CONST_38  H23  C19  C18  N03   180.00   0.0  0
 JDS  CONST_39  H14  C13  C08  C07   180.00   0.0  0
 JDS  CONST_40  H13  C11  C10  C07   180.00   0.0  0
 JDS  CONST_41  H24  C20  C19  C18   180.00   0.0  0
 JDS  Var_01    C04  C05  C06  C01   -15.24  30.0  1
 JDS  Var_02    C04  C03  C02  C01    52.14  30.0  1
 JDS  Var_03    C03  C02  C01  N01   155.28  30.0  1
 JDS  Var_04    C05  C04  C03  C02   -62.73  30.0  1
 JDS  Var_05    C06  C05  C04  C03    43.89  30.0  1
 JDS  Var_06    C16  C17  C18  N03   -85.07  30.0  3
 JDS  Var_07    N04  C23  C22  N03   -40.56  30.0  2
 JDS  Var_08    C22  C23  N04  O01    -2.50   0.0  2
 JDS  Var_09    C15  C14  N02  C09   171.77  30.0  1
 JDS  Var_10    C18  C17  C16  C15   179.90  30.0  3
 JDS  Var_11    C16  C15  C14  N02   179.44  30.0  1
 JDS  Var_12    C17  C16  C15  C14  -178.59  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
 JDS  plan-1  O02  0.020
 JDS  plan-1  N03  0.020
 JDS  plan-1  C17  0.020
 JDS  plan-1  C18  0.020
 JDS  plan-1  C19  0.020
 JDS  plan-1  C20  0.020
 JDS  plan-1  C21  0.020
 JDS  plan-1  C22  0.020
 JDS  plan-1  C23  0.020
 JDS  plan-1  H23  0.020
 JDS  plan-1  H24  0.020
 JDS  plan-2  CL1  0.020
 JDS  plan-2  C01  0.020
 JDS  plan-2  N01  0.020
 JDS  plan-2  C02  0.020
 JDS  plan-2  C05  0.020
 JDS  plan-2  C06  0.020
 JDS  plan-2  C07  0.020
 JDS  plan-2  C08  0.020
 JDS  plan-2  C09  0.020
 JDS  plan-2  C10  0.020
 JDS  plan-2  C11  0.020
 JDS  plan-2  C12  0.020
 JDS  plan-2  C13  0.020
 JDS  plan-2  H12  0.020
 JDS  plan-2  H13  0.020
 JDS  plan-2  H14  0.020
 JDS  plan-2  N02  0.020
 JDS  plan-3  C09  0.020
 JDS  plan-3  C14  0.020
 JDS  plan-3  H4   0.020
 JDS  plan-3  N02  0.020
 JDS  plan-4  O01  0.020
 JDS  plan-4  N04  0.020
 JDS  plan-4  C22  0.020
 JDS  plan-4  C23  0.020
 JDS  plan-4  H25  0.020

