# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:00:00 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[C](=[C@]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
#
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
 6FE  6FE  4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline  ligand  55  27  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6FE
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
 6FE  C1    C  CH3   0  -0.530   2.1329   5.5003  -1.1031
 6FE  N1    N  NT    0  -0.402   2.7697   4.2926  -0.6143
 6FE  C2    C  CH3   0  -0.529   4.1793   4.5457  -0.3865
 6FE  C3    C  CR16  0  -0.143   2.1195   3.7659   0.6034
 6FE  C4    C  CR16  0  -0.254   2.7170   2.4429   0.9882
 6FE  C5    C  CR16  0  -0.272   2.0773   1.2777   0.8550
 6FE  C6    C  CR6   0   0.046   0.6824   1.1818   0.4425
 6FE  C7    C  C     0   0.053   0.0620  -0.0116   0.2152
 6FE  C8    C  CR6   0   0.004   0.8197  -1.2671   0.0591
 6FE  C9    C  CR16  0  -0.272   0.3876  -2.4446   0.6825
 6FE  C10   C  CR16  0  -0.328   1.0742  -3.6317   0.5351
 6FE  C11   C  CR6   0   0.372   2.2167  -3.6904  -0.2692
 6FE  O1    O  O2    0  -0.468   2.8161  -4.8897  -0.3656
 6FE  C12   C  CH3   0  -0.437   3.9801  -5.0050  -1.1606
 6FE  C28   C  CR16  0  -0.370   2.6515  -2.5362  -0.9155
 6FE  C29   C  CR16  0  -0.288   1.9537  -1.3473  -0.7460
 6FE  C30   C  CR6   0  -0.011  -1.4021  -0.1364   0.1010
 6FE  C31   C  CR16  0  -0.271  -1.9869  -0.8522  -0.9458
 6FE  C32   C  CR16  0  -0.345  -3.3558  -0.9966  -1.0614
 6FE  C33   C  CR6   0   0.384  -4.2313  -0.4365  -0.1091
 6FE  N6    N  NT    0  -0.502  -5.5879  -0.5568  -0.2264
 6FE  C34   C  CH3   0  -0.537  -6.1435  -1.4314  -1.2329
 6FE  C35   C  CH3   0  -0.535  -6.4407  -0.1296   0.8582
 6FE  C36   C  CR16  0  -0.349  -3.6402   0.2486   0.9705
 6FE  C37   C  CR16  0  -0.287  -2.2682   0.3933   1.0591
 6FE  C38   C  CR16  0  -0.275  -0.0048   2.4624   0.3357
 6FE  C39   C  CR16  0  -0.261   0.6363   3.6316   0.4161
 6FE  H11C  H  HCH3  0   0.238   2.6971   5.8802  -1.9551
 6FE  H12C  H  HCH3  0   0.237   1.1210   5.3009  -1.4537
 6FE  H13C  H  HCH3  0   0.193   2.0802   6.3046  -0.3519
 6FE  H21C  H  HCH3  0   0.192   4.3635   5.2847   0.4097
 6FE  H22C  H  HCH3  0   0.237   4.7084   3.6310  -0.1224
 6FE  H23C  H  HCH3  0   0.237   4.6336   4.9257  -1.3020
 6FE  H3    H  HCR6  0   0.211   2.2917   4.4817   1.4312
 6FE  H4    H  HCR6  0   0.256   3.7194   2.4410   1.3986
 6FE  H39   H  HCR6  0   0.258   0.0570   4.5431   0.3337
 6FE  H5    H  HCR6  0   0.251   2.5843   0.3666   1.1473
 6FE  H38   H  HCR6  0   0.252  -1.0719   2.4684   0.1593
 6FE  H9    H  HCR6  0   0.251  -0.4978  -2.4246   1.3057
 6FE  H29   H  HCR6  0   0.261   2.2966  -0.4679  -1.2769
 6FE  H10   H  HCR6  0   0.262   0.7314  -4.5266   1.0398
 6FE  H28   H  HCR6  0   0.279   3.5180  -2.5428  -1.5624
 6FE  H121  H  HCH3  0   0.261   4.2961  -6.0432  -1.0967
 6FE  H122  H  HCH3  0   0.230   3.7862  -4.7605  -2.2082
 6FE  H123  H  HCH3  0   0.230   4.7890  -4.3676  -0.7944
 6FE  H31   H  HCR6  0   0.244  -1.3565  -1.3054  -1.7017
 6FE  H37   H  HCR6  0   0.255  -1.8598   0.9110   1.9190
 6FE  H32   H  HCR6  0   0.264  -3.7394  -1.5521  -1.9052
 6FE  H36   H  HCR6  0   0.265  -4.2466   0.6664   1.7615
 6FE  H341  H  HCH3  0   0.228  -5.8637  -2.4805  -1.0881
 6FE  H342  H  HCH3  0   0.255  -7.2278  -1.3677  -1.2021
 6FE  H343  H  HCH3  0   0.240  -5.8318  -1.1376  -2.2366
 6FE  H351  H  HCH3  0   0.240  -6.2791   0.9217   1.1027
 6FE  H352  H  HCH3  0   0.255  -7.4801  -0.2333   0.5577
 6FE  H353  H  HCH3  0   0.227  -6.2939  -0.7147   1.7731

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
 6FE  C1   N1    single    1.450  0.020  1.450
 6FE  N1   C2    single    1.450  0.020  1.450
 6FE  N1   C3    single    1.477  0.020  1.477
 6FE  C3   C4    single    1.502  0.020  1.502
 6FE  C3   C39   single    1.501  0.020  1.501
 6FE  C4   C5    double    1.336  0.020  1.336
 6FE  C5   C6    single    1.458  0.020  1.458
 6FE  C6   C7    double    1.364  0.020  1.364
 6FE  C6   C38   single    1.457  0.020  1.457
 6FE  C7   C8    single    1.475  0.020  1.475
 6FE  C7   C30   single    1.474  0.020  1.474
 6FE  C8   C9    aromatic  1.401  0.020  1.401
 6FE  C8   C29   aromatic  1.393  0.020  1.393
 6FE  C9   C10   aromatic  1.379  0.020  1.379
 6FE  C10  C11   aromatic  1.399  0.020  1.399
 6FE  C11  O1    single    1.344  0.020  1.344
 6FE  C11  C28   aromatic  1.392  0.020  1.392
 6FE  O1   C12   single    1.414  0.020  1.414
 6FE  C28  C29   aromatic  1.389  0.020  1.389
 6FE  C30  C31   aromatic  1.397  0.020  1.397
 6FE  C30  C37   aromatic  1.396  0.020  1.396
 6FE  C31  C32   aromatic  1.381  0.020  1.381
 6FE  C32  C33   aromatic  1.410  0.020  1.410
 6FE  C33  N6    single    1.367  0.020  1.367
 6FE  C33  C36   aromatic  1.409  0.020  1.409
 6FE  N6   C34   single    1.444  0.020  1.444
 6FE  N6   C35   single    1.444  0.020  1.444
 6FE  C36  C37   aromatic  1.382  0.020  1.382
 6FE  C38  C39   double    1.336  0.020  1.336
 6FE  C1   H11C  single    0.970  0.020  1.090
 6FE  C1   H12C  single    0.970  0.020  1.090
 6FE  C1   H13C  single    0.970  0.020  1.090
 6FE  C2   H21C  single    0.970  0.020  1.090
 6FE  C2   H22C  single    0.970  0.020  1.090
 6FE  C2   H23C  single    0.970  0.020  1.090
 6FE  C3   H3    single    0.970  0.020  1.090
 6FE  C4   H4    single    0.930  0.020  1.080
 6FE  C39  H39   single    0.930  0.020  1.080
 6FE  C5   H5    single    0.930  0.020  1.080
 6FE  C38  H38   single    0.930  0.020  1.080
 6FE  C9   H9    single    0.930  0.020  1.080
 6FE  C29  H29   single    0.930  0.020  1.080
 6FE  C10  H10   single    0.930  0.020  1.080
 6FE  C28  H28   single    0.930  0.020  1.080
 6FE  C12  H121  single    0.970  0.020  1.090
 6FE  C12  H122  single    0.970  0.020  1.090
 6FE  C12  H123  single    0.970  0.020  1.090
 6FE  C31  H31   single    0.930  0.020  1.080
 6FE  C37  H37   single    0.930  0.020  1.080
 6FE  C32  H32   single    0.930  0.020  1.080
 6FE  C36  H36   single    0.930  0.020  1.080
 6FE  C34  H341  single    0.970  0.020  1.090
 6FE  C34  H342  single    0.970  0.020  1.090
 6FE  C34  H343  single    0.970  0.020  1.090
 6FE  C35  H351  single    0.970  0.020  1.090
 6FE  C35  H352  single    0.970  0.020  1.090
 6FE  C35  H353  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
 6FE  H13C  C1   H12C  107.97  3.000
 6FE  H13C  C1   H11C  107.65  3.000
 6FE  H12C  C1   H11C  107.04  3.000
 6FE  H13C  C1   N1    113.52  3.000
 6FE  H12C  C1   N1    111.34  3.000
 6FE  H11C  C1   N1    109.05  3.000
 6FE  C3    N1   C2    111.13  3.000
 6FE  C3    N1   C1    112.42  3.000
 6FE  C2    N1   C1    109.54  3.000
 6FE  H23C  C2   H22C  107.09  3.000
 6FE  H23C  C2   H21C  107.66  3.000
 6FE  H22C  C2   H21C  107.87  3.000
 6FE  H23C  C2   N1    109.51  3.000
 6FE  H22C  C2   N1    111.33  3.000
 6FE  H21C  C2   N1    113.15  3.000
 6FE  H3    C3   C39   107.73  3.000
 6FE  H3    C3   C4    108.41  3.000
 6FE  C39   C3   C4    110.26  3.000
 6FE  H3    C3   N1    108.49  3.000
 6FE  C39   C3   N1    111.34  3.000
 6FE  C4    C3   N1    110.50  3.000
 6FE  H4    C4   C5    118.65  3.000
 6FE  H4    C4   C3    117.83  3.000
 6FE  C5    C4   C3    123.53  3.000
 6FE  H5    C5   C6    117.97  3.000
 6FE  H5    C5   C4    118.86  3.000
 6FE  C6    C5   C4    122.94  3.000
 6FE  C38   C6   C7    122.83  3.000
 6FE  C38   C6   C5    114.46  3.000
 6FE  C7    C6   C5    122.67  3.000
 6FE  C30   C7   C8    115.48  3.000
 6FE  C30   C7   C6    122.60  3.000
 6FE  C8    C7   C6    121.93  3.000
 6FE  C29   C8   C9    117.39  3.000
 6FE  C29   C8   C7    121.90  3.000
 6FE  C9    C8   C7    120.67  3.000
 6FE  H9    C9   C10   118.97  3.000
 6FE  H9    C9   C8    119.53  3.000
 6FE  C10   C9   C8    121.49  3.000
 6FE  H10   C10  C11   119.46  3.000
 6FE  H10   C10  C9    120.25  3.000
 6FE  C11   C10  C9    120.28  3.000
 6FE  C28   C11  O1    124.54  3.000
 6FE  C28   C11  C10   119.16  3.000
 6FE  O1    C11  C10   116.29  3.000
 6FE  C12   O1   C11   118.69  3.000
 6FE  H123  C12  H122  108.78  3.000
 6FE  H123  C12  H121  108.78  3.000
 6FE  H122  C12  H121  108.75  3.000
 6FE  H123  C12  O1    111.91  3.000
 6FE  H122  C12  O1    112.00  3.000
 6FE  H121  C12  O1    106.50  3.000
 6FE  H28   C28  C29   118.73  3.000
 6FE  H28   C28  C11   121.52  3.000
 6FE  C29   C28  C11   119.74  3.000
 6FE  H29   C29  C28   118.44  3.000
 6FE  H29   C29  C8    119.63  3.000
 6FE  C28   C29  C8    121.92  3.000
 6FE  C37   C30  C31   116.68  3.000
 6FE  C37   C30  C7    122.08  3.000
 6FE  C31   C30  C7    121.16  3.000
 6FE  H31   C31  C32   118.33  3.000
 6FE  H31   C31  C30   119.58  3.000
 6FE  C32   C31  C30   122.09  3.000
 6FE  H32   C32  C33   120.74  3.000
 6FE  H32   C32  C31   118.09  3.000
 6FE  C33   C32  C31   121.17  3.000
 6FE  C36   C33  N6    121.67  3.000
 6FE  C36   C33  C32   116.76  3.000
 6FE  N6    C33  C32   121.57  3.000
 6FE  C35   N6   C34   118.38  3.000
 6FE  C35   N6   C33   119.70  3.000
 6FE  C34   N6   C33   119.65  3.000
 6FE  H343  C34  H342  107.18  3.000
 6FE  H343  C34  H341  107.85  3.000
 6FE  H342  C34  H341  107.89  3.000
 6FE  H343  C34  N6    111.59  3.000
 6FE  H342  C34  N6    109.18  3.000
 6FE  H341  C34  N6    112.92  3.000
 6FE  H353  C35  H352  107.94  3.000
 6FE  H353  C35  H351  107.90  3.000
 6FE  H352  C35  H351  107.18  3.000
 6FE  H353  C35  N6    112.95  3.000
 6FE  H352  C35  N6    109.20  3.000
 6FE  H351  C35  N6    111.45  3.000
 6FE  H36   C36  C37   118.00  3.000
 6FE  H36   C36  C33   120.90  3.000
 6FE  C37   C36  C33   121.09  3.000
 6FE  H37   C37  C36   118.35  3.000
 6FE  H37   C37  C30   119.47  3.000
 6FE  C36   C37  C30   122.15  3.000
 6FE  H38   C38  C39   118.58  3.000
 6FE  H38   C38  C6    118.82  3.000
 6FE  C39   C38  C6    122.58  3.000
 6FE  H39   C39  C38   118.38  3.000
 6FE  H39   C39  C3    117.56  3.000
 6FE  C38   C39  C3    124.06  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
 6FE  CONST_01  C11   C10  C9   C8     0.00   0.0  0
 6FE  CONST_02  C11   C28  C29  C8     0.00   0.0  0
 6FE  CONST_03  C28   C29  C8   C9     0.00   0.0  0
 6FE  CONST_04  C28   C11  C10  C9     0.00   0.0  0
 6FE  CONST_05  C29   C8   C9   C10    0.00   0.0  0
 6FE  CONST_06  C29   C28  C11  C10    0.00   0.0  0
 6FE  CONST_07  C33   C32  C31  C30    0.00   0.0  0
 6FE  CONST_08  C33   C36  C37  C30    0.00   0.0  0
 6FE  CONST_09  C36   C37  C30  C31    0.00   0.0  0
 6FE  CONST_10  C36   C33  C32  C31    0.00   0.0  0
 6FE  CONST_11  C37   C30  C31  C32    0.00   0.0  0
 6FE  CONST_12  C37   C36  C33  C32    0.00   0.0  0
 6FE  CONST_13  C10   C9   C8   C7   180.00   0.0  0
 6FE  CONST_14  C28   C29  C8   C7   180.00   0.0  0
 6FE  CONST_15  C32   C31  C30  C7   180.00   0.0  0
 6FE  CONST_16  C36   C37  C30  C7   180.00   0.0  0
 6FE  CONST_17  O1    C11  C10  C9   180.00   0.0  0
 6FE  CONST_18  C29   C28  C11  O1   180.00   0.0  0
 6FE  CONST_19  N6    C33  C32  C31  180.00   0.0  0
 6FE  CONST_20  C37   C36  C33  N6   180.00   0.0  0
 6FE  CONST_21  H10   C10  C9   C8   180.00   0.0  0
 6FE  CONST_22  H28   C28  C29  C8   180.00   0.0  0
 6FE  CONST_23  H29   C29  C8   C9   180.00   0.0  0
 6FE  CONST_24  H9    C9   C10  C11  180.00   0.0  0
 6FE  CONST_25  H32   C32  C31  C30  180.00   0.0  0
 6FE  CONST_26  H36   C36  C37  C30  180.00   0.0  0
 6FE  CONST_27  H37   C37  C30  C31  180.00   0.0  0
 6FE  CONST_28  H31   C31  C32  C33  180.00   0.0  0
 6FE  CONST_29  C34   N6   C33  C32    0.00   0.0  0
 6FE  CONST_30  C35   N6   C33  C32  180.00   0.0  0
 6FE  CONST_31  C36   C33  N6   C34  180.00   0.0  0
 6FE  CONST_32  C36   C33  N6   C35    0.00   0.0  0
 6FE  Var_01    C6    C5   C4   C3    -6.15  30.0  1
 6FE  Var_02    C6    C38  C39  C3     0.90  30.0  1
 6FE  Var_03    C38   C6   C5   C4    -6.74  30.0  1
 6FE  Var_04    C39   C38  C6   C5     9.35  30.0  1
 6FE  Var_05    C8    C7   C6   C5   -14.66   0.0  2
 6FE  Var_06    C9    C8   C7   C6   136.77  30.0  2
 6FE  Var_07    C31   C30  C7   C6   132.28  30.0  2
 6FE  Var_08    C28   C11  O1   C12    0.82  30.0  2
 6FE  Var_09    H11C  C1   N1   C3   175.92  30.0  3
 6FE  Var_10    H21C  C2   N1   C3   -60.32  30.0  3
 6FE  Var_11    H121  C12  O1   C11  179.85  30.0  3
 6FE  Var_12    H341  C34  N6   C33   62.20  30.0  3
 6FE  Var_13    H351  C35  N6   C33   57.69  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
 6FE  chir_01  C3  N1  C4  C39  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
 6FE  plan-1  C7   0.020
 6FE  plan-1  C8   0.020
 6FE  plan-1  C9   0.020
 6FE  plan-1  C10  0.020
 6FE  plan-1  C11  0.020
 6FE  plan-1  O1   0.020
 6FE  plan-1  C28  0.020
 6FE  plan-1  C29  0.020
 6FE  plan-1  H9   0.020
 6FE  plan-1  H29  0.020
 6FE  plan-1  H10  0.020
 6FE  plan-1  H28  0.020
 6FE  plan-2  C7   0.020
 6FE  plan-2  C30  0.020
 6FE  plan-2  C31  0.020
 6FE  plan-2  C32  0.020
 6FE  plan-2  C33  0.020
 6FE  plan-2  N6   0.020
 6FE  plan-2  C36  0.020
 6FE  plan-2  C37  0.020
 6FE  plan-2  H31  0.020
 6FE  plan-2  H37  0.020
 6FE  plan-2  H32  0.020
 6FE  plan-2  H36  0.020
 6FE  plan-3  C33  0.020
 6FE  plan-3  N6   0.020
 6FE  plan-3  C34  0.020
 6FE  plan-3  C35  0.020
 6FE  plan-4  C5   0.020
 6FE  plan-4  C6   0.020
 6FE  plan-4  C7   0.020
 6FE  plan-4  C8   0.020
 6FE  plan-4  C30  0.020
 6FE  plan-4  C38  0.020

