# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 21:33:02 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: N-[8-[[2,3-bis(oxidanyl)phenyl]carbonylamino]octyl]-2,3-bis(oxidanyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O)c1O
#
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
 8LC  8LC  N-[8-[[2,3-bis(oxidanyl)phenyl]carbonylamino]octyl]-2,3-bis(oxidanyl)benzamide  ligand  58  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8LC
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
 8LC  C2    C  CR6   0   0.282    9.1488  -0.4070   0.2440
 8LC  C3    C  CR6   0  -0.165    7.9700   0.0822  -0.3107
 8LC  C4    C  CR16  0  -0.290    7.9159   1.3967  -0.7801
 8LC  C5    C  CR16  0  -0.264    9.0284   2.2137  -0.7065
 8LC  C6    C  CR16  0  -0.370   10.2065   1.7304  -0.1484
 8LC  C7    C  CR6   0   0.267   10.2690   0.4331   0.3294
 8LC  C8    C  C     0   0.522    6.7796  -0.8131  -0.4512
 8LC  O9    O  O     0  -0.489    6.8557  -1.9228  -0.9595
 8LC  N10   N  NH1   0  -0.632    5.6301  -0.2821  -0.0065
 8LC  C11   C  CH2   0  -0.242    4.3551  -0.9642  -0.0767
 8LC  C12   C  CH2   0  -0.461    3.2020   0.0267  -0.0549
 8LC  C13   C  CH2   0  -0.419    1.8520  -0.6781  -0.0836
 8LC  C14   C  CH2   0  -0.414    0.6742   0.2881  -0.0691
 8LC  C15   C  CH2   0  -0.414   -0.6734  -0.4221  -0.0811
 8LC  C16   C  CH2   0  -0.418   -1.8567   0.5373  -0.0661
 8LC  C17   C  CH2   0  -0.482   -3.1970  -0.1858  -0.0696
 8LC  C18   C  CH2   0  -0.236   -4.3662   0.7850  -0.0526
 8LC  N19   N  NH1   0  -0.666   -5.6234   0.0592  -0.0547
 8LC  C20   C  C     0   0.636   -6.8080   0.6624  -0.0429
 8LC  C21   C  CR6   0  -0.174   -8.0367  -0.1709  -0.0572
 8LC  C22   C  CR6   0   0.252   -9.2655   0.4897   0.0703
 8LC  C23   C  CR6   0   0.307  -10.4633  -0.2475   0.0746
 8LC  C24   C  CR16  0  -0.344  -10.4237  -1.6209  -0.0566
 8LC  C25   C  CR16  0  -0.259   -9.2025  -2.2791  -0.1950
 8LC  C26   C  CR16  0  -0.331   -8.0241  -1.5655  -0.1976
 8LC  O27   O  O     0  -0.550   -6.8915   1.9031  -0.0152
 8LC  O29   O  OH1   0  -0.646   11.3672  -0.1138   0.8970
 8LC  O30   O  OH1   0  -0.650   -9.3831   1.8158   0.1932
 8LC  O31   O  OH1   0  -0.634  -11.6508   0.3768   0.2039
 8LC  O1    O  OH1   0  -0.617    9.1902  -1.6647   0.7199
 8LC  H1    H  HOH1  0   0.476   10.0529  -1.8452   1.1128
 8LC  H4    H  HCR6  0   0.261    7.0019   1.7683  -1.2248
 8LC  H5    H  HCR6  0   0.261    8.9893   3.2265  -1.0834
 8LC  H6    H  HCR6  0   0.279   11.0810   2.3677  -0.0851
 8LC  H10   H  HNH1  0   0.403    5.6712   0.5795   0.5153
 8LC  H111  H  HCH2  0   0.238    4.3224  -1.5513  -0.9954
 8LC  H112  H  HCH2  0   0.230    4.2539  -1.6699   0.7549
 8LC  H121  H  HCH2  0   0.225    3.2679   0.6492   0.8441
 8LC  H122  H  HCH2  0   0.229    3.2887   0.7027  -0.9109
 8LC  H131  H  HCH2  0   0.216    1.7900  -1.3120  -0.9749
 8LC  H132  H  HCH2  0   0.216    1.7759  -1.3534   0.7754
 8LC  H141  H  HCH2  0   0.211    0.7404   0.9285   0.8173
 8LC  H142  H  HCH2  0   0.212    0.7424   0.9577  -0.9334
 8LC  H151  H  HCH2  0   0.212   -0.7386  -1.0644  -0.9663
 8LC  H152  H  HCH2  0   0.212   -0.7391  -1.0908   0.7842
 8LC  H161  H  HCH2  0   0.217   -1.7912   1.1815   0.8173
 8LC  H162  H  HCH2  0   0.218   -1.7971   1.2022  -0.9343
 8LC  H171  H  HCH2  0   0.233   -3.2657  -0.8254  -0.9556
 8LC  H172  H  HCH2  0   0.233   -3.2587  -0.8464   0.8015
 8LC  H181  H  HCH2  0   0.239   -4.3081   1.4235   0.8328
 8LC  H182  H  HCH2  0   0.239   -4.3180   1.4419  -0.9248
 8LC  H19   H  HNH1  0   0.418   -5.5742  -0.9455  -0.0364
 8LC  H26   H  HCR6  0   0.251   -7.0967  -2.1082  -0.3245
 8LC  H29   H  HOH1  0   0.484   12.0876   0.5245   0.9417
 8LC  H30   H  HOH1  0   0.482   -8.4561   2.1764   0.1314
 8LC  H24   H  HCR6  0   0.271  -11.3506  -2.1810  -0.0573
 8LC  H31   H  HOH1  0   0.474  -11.5216   1.3323   0.2470
 8LC  H25   H  HCR6  0   0.262   -9.1847  -3.3545  -0.3043

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
 8LC  C2   C3    aromatic  1.392  0.020  1.392
 8LC  C2   C7    aromatic  1.403  0.020  1.403
 8LC  C2   O1    single    1.345  0.020  1.345
 8LC  C3   C4    aromatic  1.397  0.020  1.397
 8LC  C3   C8    single    1.496  0.020  1.496
 8LC  C4   C5    aromatic  1.382  0.020  1.382
 8LC  C5   C6    aromatic  1.390  0.020  1.390
 8LC  C6   C7    aromatic  1.384  0.020  1.384
 8LC  C7   O29   single    1.352  0.020  1.352
 8LC  C8   O9    double    1.223  0.020  1.223
 8LC  C8   N10   single    1.342  0.020  1.342
 8LC  N10  C11   single    1.448  0.020  1.448
 8LC  C11  C12   single    1.521  0.020  1.521
 8LC  C12  C13   single    1.523  0.020  1.523
 8LC  C13  C14   single    1.523  0.020  1.523
 8LC  C14  C15   single    1.523  0.020  1.523
 8LC  C15  C16   single    1.523  0.020  1.523
 8LC  C16  C17   single    1.523  0.020  1.523
 8LC  C17  C18   single    1.520  0.020  1.520
 8LC  C18  N19   single    1.452  0.020  1.452
 8LC  N19  C20   single    1.329  0.020  1.329
 8LC  C20  C21   single    1.485  0.020  1.485
 8LC  C20  O27   double    1.244  0.020  1.244
 8LC  C21  C22   aromatic  1.401  0.020  1.401
 8LC  C21  C26   aromatic  1.402  0.020  1.402
 8LC  C22  C23   aromatic  1.407  0.020  1.407
 8LC  C22  O30   single    1.337  0.020  1.337
 8LC  C23  C24   aromatic  1.380  0.020  1.380
 8LC  C23  O31   single    1.348  0.020  1.348
 8LC  C24  C25   aromatic  1.394  0.020  1.394
 8LC  C25  C26   aromatic  1.378  0.020  1.378
 8LC  O1   H1    single    0.850  0.020  0.980
 8LC  C4   H4    single    0.930  0.020  1.080
 8LC  C5   H5    single    0.930  0.020  1.080
 8LC  C6   H6    single    0.930  0.020  1.080
 8LC  N10  H10   single    0.860  0.020  1.020
 8LC  C11  H111  single    0.970  0.020  1.090
 8LC  C11  H112  single    0.970  0.020  1.090
 8LC  C12  H121  single    0.970  0.020  1.090
 8LC  C12  H122  single    0.970  0.020  1.090
 8LC  C13  H131  single    0.970  0.020  1.090
 8LC  C13  H132  single    0.970  0.020  1.090
 8LC  C14  H141  single    0.970  0.020  1.090
 8LC  C14  H142  single    0.970  0.020  1.090
 8LC  C15  H151  single    0.970  0.020  1.090
 8LC  C15  H152  single    0.970  0.020  1.090
 8LC  C16  H161  single    0.970  0.020  1.090
 8LC  C16  H162  single    0.970  0.020  1.090
 8LC  C17  H171  single    0.970  0.020  1.090
 8LC  C17  H172  single    0.970  0.020  1.090
 8LC  C18  H181  single    0.970  0.020  1.090
 8LC  C18  H182  single    0.970  0.020  1.090
 8LC  N19  H19   single    0.860  0.020  1.020
 8LC  C26  H26   single    0.930  0.020  1.080
 8LC  O29  H29   single    0.850  0.020  0.980
 8LC  O30  H30   single    0.850  0.020  0.980
 8LC  C24  H24   single    0.930  0.020  1.080
 8LC  O31  H31   single    0.850  0.020  0.980
 8LC  C25  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
 8LC  O1    C2   C7    120.91  3.000
 8LC  O1    C2   C3    119.72  3.000
 8LC  C7    C2   C3    119.35  3.000
 8LC  C8    C3   C4    120.05  3.000
 8LC  C8    C3   C2    120.07  3.000
 8LC  C4    C3   C2    119.84  3.000
 8LC  H4    C4   C5    119.91  3.000
 8LC  H4    C4   C3    119.60  3.000
 8LC  C5    C4   C3    120.48  3.000
 8LC  H5    C5   C6    119.75  3.000
 8LC  H5    C5   C4    120.39  3.000
 8LC  C6    C5   C4    119.86  3.000
 8LC  H6    C6   C7    119.64  3.000
 8LC  H6    C6   C5    120.18  3.000
 8LC  C7    C6   C5    120.18  3.000
 8LC  O29   C7   C6    124.12  3.000
 8LC  O29   C7   C2    115.60  3.000
 8LC  C6    C7   C2    120.28  3.000
 8LC  N10   C8   O9    123.37  3.000
 8LC  N10   C8   C3    114.43  3.000
 8LC  O9    C8   C3    122.17  3.000
 8LC  H10   N10  C11   117.62  3.000
 8LC  H10   N10  C8    118.35  3.000
 8LC  C11   N10  C8    123.49  3.000
 8LC  H112  C11  H111  106.85  3.000
 8LC  H112  C11  C12   109.81  3.000
 8LC  H111  C11  C12   109.89  3.000
 8LC  H112  C11  N10   110.37  3.000
 8LC  H111  C11  N10   108.71  3.000
 8LC  C12   C11  N10   111.11  3.000
 8LC  H122  C12  H121  106.63  3.000
 8LC  H122  C12  C13   109.96  3.000
 8LC  H121  C12  C13   109.37  3.000
 8LC  H122  C12  C11   109.34  3.000
 8LC  H121  C12  C11   109.66  3.000
 8LC  C13   C12  C11   111.74  3.000
 8LC  H132  C13  H131  106.10  3.000
 8LC  H132  C13  C14   109.26  3.000
 8LC  H131  C13  C14   109.33  3.000
 8LC  H132  C13  C12   109.39  3.000
 8LC  H131  C13  C12   109.46  3.000
 8LC  C14   C13  C12   113.05  3.000
 8LC  H142  C14  H141  106.10  3.000
 8LC  H142  C14  C15   109.50  3.000
 8LC  H141  C14  C15   109.41  3.000
 8LC  H142  C14  C13   109.39  3.000
 8LC  H141  C14  C13   109.37  3.000
 8LC  C15   C14  C13   112.84  3.000
 8LC  H152  C15  H151  106.07  3.000
 8LC  H152  C15  C16   109.27  3.000
 8LC  H151  C15  C16   109.32  3.000
 8LC  H152  C15  C14   109.36  3.000
 8LC  H151  C15  C14   109.41  3.000
 8LC  C16   C15  C14   113.17  3.000
 8LC  H162  C16  H161  106.20  3.000
 8LC  H162  C16  C17   109.53  3.000
 8LC  H161  C16  C17   109.50  3.000
 8LC  H162  C16  C15   109.40  3.000
 8LC  H161  C16  C15   109.39  3.000
 8LC  C17   C16  C15   112.61  3.000
 8LC  H172  C17  H171  106.73  3.000
 8LC  H172  C17  C18   109.46  3.000
 8LC  H171  C17  C18   109.51  3.000
 8LC  H172  C17  C16   109.52  3.000
 8LC  H171  C17  C16   109.54  3.000
 8LC  C18   C17  C16   111.95  3.000
 8LC  H182  C18  H181  107.03  3.000
 8LC  H182  C18  N19   109.72  3.000
 8LC  H181  C18  N19   109.83  3.000
 8LC  H182  C18  C17   109.94  3.000
 8LC  H181  C18  C17   109.96  3.000
 8LC  N19   C18  C17   110.30  3.000
 8LC  H19   N19  C20   119.77  3.000
 8LC  H19   N19  C18   117.19  3.000
 8LC  C20   N19  C18   123.02  3.000
 8LC  O27   C20  C21   120.30  3.000
 8LC  O27   C20  N19   120.84  3.000
 8LC  C21   C20  N19   118.86  3.000
 8LC  C26   C21  C22   119.09  3.000
 8LC  C26   C21  C20   123.50  3.000
 8LC  C22   C21  C20   117.41  3.000
 8LC  O30   C22  C23   116.41  3.000
 8LC  O30   C22  C21   123.59  3.000
 8LC  C23   C22  C21   120.00  3.000
 8LC  O31   C23  C24   119.69  3.000
 8LC  O31   C23  C22   120.52  3.000
 8LC  C24   C23  C22   119.79  3.000
 8LC  H24   C24  C25   120.36  3.000
 8LC  H24   C24  C23   119.35  3.000
 8LC  C25   C24  C23   120.29  3.000
 8LC  H25   C25  C26   120.07  3.000
 8LC  H25   C25  C24   119.61  3.000
 8LC  C26   C25  C24   120.33  3.000
 8LC  H26   C26  C25   118.27  3.000
 8LC  H26   C26  C21   121.23  3.000
 8LC  C25   C26  C21   120.49  3.000
 8LC  H29   O29  C7    111.03  3.000
 8LC  H30   O30  C22   105.75  3.000
 8LC  H31   O31  C23   110.18  3.000
 8LC  H1    O1   C2    110.27  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
 8LC  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 8LC  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 8LC  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 8LC  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 8LC  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 8LC  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 8LC  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 8LC  CONST_08  C24  C25  C26  C21     0.00   0.0  0
 8LC  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 8LC  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 8LC  CONST_11  C26  C21  C22  C23     0.00   0.0  0
 8LC  CONST_12  C26  C25  C24  C23     0.00   0.0  0
 8LC  CONST_13  O29  C7   C2   C3    180.00   0.0  0
 8LC  CONST_14  O1   C2   C3   C4    180.00   0.0  0
 8LC  CONST_15  C8   C3   C4   C5    180.00   0.0  0
 8LC  CONST_16  O29  C7   C6   C5    180.00   0.0  0
 8LC  CONST_17  O1   C2   C7   C6    180.00   0.0  0
 8LC  CONST_18  C8   C3   C2   C7    180.00   0.0  0
 8LC  CONST_19  C23  C22  C21  C20   180.00   0.0  0
 8LC  CONST_20  C25  C26  C21  C20   180.00   0.0  0
 8LC  CONST_21  O31  C23  C22  C21   180.00   0.0  0
 8LC  CONST_22  O30  C22  C23  C24   180.00   0.0  0
 8LC  CONST_23  O31  C23  C24  C25   180.00   0.0  0
 8LC  CONST_24  O30  C22  C21  C26   180.00   0.0  0
 8LC  CONST_25  H4   C4   C3   C2    180.00   0.0  0
 8LC  CONST_26  H6   C6   C7   C2    180.00   0.0  0
 8LC  CONST_27  H5   C5   C4   C3    180.00   0.0  0
 8LC  CONST_28  H25  C25  C26  C21   180.00   0.0  0
 8LC  CONST_29  H26  C26  C21  C22   180.00   0.0  0
 8LC  CONST_30  H24  C24  C23  C22   180.00   0.0  0
 8LC  CONST_31  C11  N10  C8   C3    180.00   0.0  0
 8LC  CONST_32  C21  C20  N19  C18   180.00   0.0  0
 8LC  CONST_33  H10  N10  C8   C3      0.00   0.0  0
 8LC  CONST_34  H19  N19  C20  C21     0.00   0.0  0
 8LC  CONST_35  C11  N10  C8   O9      0.00   0.0  0
 8LC  CONST_36  O27  C20  N19  C18     0.00   0.0  0
 8LC  Var_01    O9   C8   C3   C2    -49.80  30.0  2
 8LC  Var_02    C22  C21  C20  N19   174.71  30.0  2
 8LC  Var_03    C12  C11  N10  C8   -156.49  30.0  3
 8LC  Var_04    C13  C12  C11  N10  -178.19  30.0  3
 8LC  Var_05    C14  C13  C12  C11  -179.74  30.0  3
 8LC  Var_06    C15  C14  C13  C12  -179.31  30.0  3
 8LC  Var_07    C16  C15  C14  C13   179.97  30.0  3
 8LC  Var_08    C17  C16  C15  C14  -179.65  30.0  3
 8LC  Var_09    C18  C17  C16  C15   179.92  30.0  3
 8LC  Var_10    N19  C18  C17  C16  -179.93  30.0  3
 8LC  Var_11    C20  N19  C18  C17  -179.95  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
 8LC  plan-1  C2   0.020
 8LC  plan-1  C3   0.020
 8LC  plan-1  C4   0.020
 8LC  plan-1  C5   0.020
 8LC  plan-1  C6   0.020
 8LC  plan-1  C7   0.020
 8LC  plan-1  C8   0.020
 8LC  plan-1  O29  0.020
 8LC  plan-1  O1   0.020
 8LC  plan-1  H4   0.020
 8LC  plan-1  H5   0.020
 8LC  plan-1  H6   0.020
 8LC  plan-2  C20  0.020
 8LC  plan-2  C21  0.020
 8LC  plan-2  C22  0.020
 8LC  plan-2  C23  0.020
 8LC  plan-2  C24  0.020
 8LC  plan-2  C25  0.020
 8LC  plan-2  C26  0.020
 8LC  plan-2  O30  0.020
 8LC  plan-2  O31  0.020
 8LC  plan-2  H26  0.020
 8LC  plan-2  H24  0.020
 8LC  plan-2  H25  0.020
 8LC  plan-3  C3   0.020
 8LC  plan-3  C8   0.020
 8LC  plan-3  O9   0.020
 8LC  plan-3  N10  0.020
 8LC  plan-3  C11  0.020
 8LC  plan-3  H10  0.020
 8LC  plan-4  C18  0.020
 8LC  plan-4  N19  0.020
 8LC  plan-4  C20  0.020
 8LC  plan-4  C21  0.020
 8LC  plan-4  O27  0.020
 8LC  plan-4  H19  0.020

