# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:46:36 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2C(=O)Nc3ccc(F)cc/23)c1C
#
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
 B49  B49  N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide  ligand  56  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B49
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
 B49  C4    C  CH3   0  -0.729   0.6727   3.6580  -1.7656
 B49  C5    C  CR16  0  -0.438  -6.9880  -1.4336   1.3255
 B49  C6    C  CR16  0  -0.281  -6.9374  -0.1652   0.7522
 B49  C7    C  CR16  0  -0.547  -4.5656  -1.6319   1.2073
 B49  C13   C  CR5   0   0.044   0.3908   0.3156  -0.1312
 B49  C15   C  CR6   0   0.538  -5.8125  -2.1319   1.5390
 B49  C17   C  CR56  0   0.098  -4.5152  -0.3695   0.6362
 B49  C20   C  CR5   0  -0.073  -3.4161   0.4560   0.1642
 B49  C21   C  CR5   0   0.537  -4.0322   1.6984  -0.3433
 B49  C22   C  C     0   0.470   2.6613   1.3408  -0.8971
 B49  C3    C  CH3   0  -0.792   0.8219  -1.0057   0.4124
 B49  C12   C  C1    0  -0.370  -2.0991   0.1049   0.2001
 B49  C14   C  CR5   0   0.371   0.3589   2.3633  -1.1088
 B49  C16   C  CR56  0   0.372  -5.6999   0.3452   0.4173
 B49  C18   C  CR5   0   0.330  -0.9297   0.7740  -0.2176
 B49  C19   C  CR5   0  -0.200   1.2012   1.3243  -0.6895
 B49  N23   N  NR15  0  -0.724  -0.8909   2.0165  -0.8063
 B49  N24   N  NR15  0  -0.761  -5.3748   1.5626  -0.1604
 B49  N25   N  NH1   0  -0.649   3.3902   0.6743   0.0177
 B49  O27   O  O     0  -0.499  -3.5043   2.6910  -0.8426
 B49  O28   O  O     0  -0.496   3.1644   1.9278  -1.8499
 B49  H4    H  HCH3  0   0.264   0.9713   3.5089  -2.8030
 B49  H4A   H  HCH3  0   0.253  -0.1933   4.3173  -1.7515
 B49  H4B   H  HCH3  0   0.259   1.4958   4.1639  -1.2635
 B49  H5    H  HCR6  0   0.280  -7.9379  -1.8721   1.6001
 B49  H6    H  HCR6  0   0.278  -7.8472   0.3932   0.5770
 B49  H7    H  HCR6  0   0.270  -3.6727  -2.2174   1.3894
 B49  H3    H  HCH3  0   0.261   1.6039  -1.4503  -0.2024
 B49  H3A   H  HCH3  0   0.257   1.2121  -0.9197   1.4295
 B49  H3B   H  HCH3  0   0.262  -0.0007  -1.7170   0.4493
 B49  H12   H  H     0   0.261  -1.8983  -0.8719   0.6285
 B49  HN23  H  HNR5  0   0.433  -1.7450   2.5579  -0.9661
 B49  HN24  H  HNR5  0   0.414  -6.0427   2.2701  -0.4254
 B49  HN25  H  HNH1  0   0.402   2.9317   0.3626   0.8580
 B49  C37   C  CH2   0  -0.268   4.8241   0.5046  -0.0417
 B49  C38   C  CH2   0  -0.306   5.2041  -0.9166   0.3611
 B49  N4    N  NT    0  -0.416   6.6439  -1.0878   0.3981
 B49  C39   C  CH2   0  -0.287   7.2115  -0.6183   1.6555
 B49  C40   C  CH2   0  -0.287   7.0428  -2.4544   0.0923
 B49  C41   C  CH3   0  -0.664   6.9493  -2.7802  -1.3895
 B49  C42   C  CH3   0  -0.666   8.6757  -0.2300   1.5326
 B49  H14   H  HCH2  0   0.246   5.1607   0.6922  -1.0594
 B49  H15   H  HCH2  0   0.235   5.3203   1.2376   0.6023
 B49  H16   H  HCH2  0   0.206   4.7364  -1.1744   1.3266
 B49  H17   H  HCH2  0   0.241   4.7728  -1.5970  -0.3750
 B49  H18   H  HCH2  0   0.229   6.6511   0.2616   1.9768
 B49  H19   H  HCH2  0   0.198   7.0831  -1.3663   2.4548
 B49  H20   H  HCH2  0   0.230   8.0803  -2.5855   0.4036
 B49  H21   H  HCH2  0   0.197   6.4583  -3.1831   0.6770
 B49  H22   H  HCH3  0   0.226   7.2734  -3.8053  -1.5716
 B49  H23   H  HCH3  0   0.222   5.9322  -2.6896  -1.7735
 B49  H24   H  HCH3  0   0.222   7.5882  -2.1147  -1.9705
 B49  H25   H  HCH3  0   0.221   8.8013   0.5682   0.8004
 B49  H26   H  HCH3  0   0.226   9.0560   0.1246   2.4909
 B49  H27   H  HCH3  0   0.224   9.3033  -1.0674   1.2248
 B49  F29   F  F     0  -0.324  -5.8833  -3.3579   2.0923

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
 B49  C4   C14   single    1.485  0.020  1.485
 B49  C4   H4    single    0.970  0.020  1.090
 B49  C4   H4A   single    0.970  0.020  1.090
 B49  C4   H4B   single    0.970  0.020  1.090
 B49  C5   C6    aromatic  1.393  0.020  1.393
 B49  C5   C15   aromatic  1.384  0.020  1.384
 B49  C5   H5    single    0.930  0.020  1.080
 B49  C6   C16   aromatic  1.380  0.020  1.380
 B49  C6   H6    single    0.930  0.020  1.080
 B49  C7   C15   aromatic  1.384  0.020  1.384
 B49  C7   C17   aromatic  1.387  0.020  1.387
 B49  C7   H7    single    0.930  0.020  1.080
 B49  C13  C3    single    1.492  0.020  1.492
 B49  C13  C18   aromatic  1.400  0.020  1.400
 B49  C13  C19   aromatic  1.409  0.020  1.409
 B49  C15  F29   single    1.347  0.020  1.347
 B49  C17  C20   single    1.453  0.020  1.453
 B49  C17  C16   aromatic  1.401  0.020  1.401
 B49  C20  C21   single    1.477  0.020  1.477
 B49  C20  C12   double    1.363  0.020  1.363
 B49  C21  N24   single    1.362  0.020  1.362
 B49  C21  O27   double    1.230  0.020  1.230
 B49  C22  C19   single    1.475  0.020  1.475
 B49  C22  N25   single    1.346  0.020  1.346
 B49  C22  O28   double    1.227  0.020  1.227
 B49  C3   H3    single    0.970  0.020  1.090
 B49  C3   H3A   single    0.970  0.020  1.090
 B49  C3   H3B   single    0.970  0.020  1.090
 B49  C12  C18   single    1.411  0.020  1.411
 B49  C12  H12   single    0.930  0.020  1.080
 B49  C14  C19   aromatic  1.402  0.020  1.402
 B49  C14  N23   aromatic  1.332  0.020  1.332
 B49  C16  N24   single    1.386  0.020  1.386
 B49  C18  N23   aromatic  1.375  0.020  1.375
 B49  N23  HN23  single    0.860  0.020  1.020
 B49  N24  HN24  single    0.860  0.020  1.020
 B49  N25  HN25  single    0.860  0.020  1.020
 B49  N25  C37   single    1.445  0.020  1.445
 B49  C37  C38   single    1.525  0.020  1.525
 B49  C38  N4    single    1.450  0.020  1.450
 B49  N4   C39   single    1.457  0.020  1.457
 B49  N4   C40   single    1.456  0.020  1.456
 B49  C40  C41   single    1.520  0.020  1.520
 B49  C39  C42   single    1.520  0.020  1.520
 B49  C37  H14   single    0.970  0.020  1.090
 B49  C37  H15   single    0.970  0.020  1.090
 B49  C38  H16   single    0.970  0.020  1.090
 B49  C38  H17   single    0.970  0.020  1.090
 B49  C39  H18   single    0.970  0.020  1.090
 B49  C39  H19   single    0.970  0.020  1.090
 B49  C40  H20   single    0.970  0.020  1.090
 B49  C40  H21   single    0.970  0.020  1.090
 B49  C41  H22   single    0.970  0.020  1.090
 B49  C41  H23   single    0.970  0.020  1.090
 B49  C41  H24   single    0.970  0.020  1.090
 B49  C42  H25   single    0.970  0.020  1.090
 B49  C42  H26   single    0.970  0.020  1.090
 B49  C42  H27   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
 B49  H4B   C4   H4A   108.30  3.000
 B49  H4B   C4   H4    107.19  3.000
 B49  H4A   C4   H4    108.25  3.000
 B49  H4B   C4   C14   111.15  3.000
 B49  H4A   C4   C14   110.74  3.000
 B49  H4    C4   C14   111.08  3.000
 B49  H5    C5   C15   120.15  3.000
 B49  H5    C5   C6    120.37  3.000
 B49  C15   C5   C6    119.48  3.000
 B49  H6    C6   C16   121.60  3.000
 B49  H6    C6   C5    120.41  3.000
 B49  C16   C6   C5    117.99  3.000
 B49  H7    C7   C17   122.10  3.000
 B49  H7    C7   C15   120.48  3.000
 B49  C17   C7   C15   117.42  3.000
 B49  C19   C13  C18   106.47  3.000
 B49  C19   C13  C3    127.73  3.000
 B49  C18   C13  C3    125.78  3.000
 B49  F29   C15  C7    118.34  3.000
 B49  F29   C15  C5    118.55  3.000
 B49  C7    C15  C5    123.10  3.000
 B49  C16   C17  C20   107.40  3.000
 B49  C16   C17  C7    119.88  3.000
 B49  C20   C17  C7    132.72  3.000
 B49  C12   C20  C21   128.95  3.000
 B49  C12   C20  C17   125.15  3.000
 B49  C21   C20  C17   105.90  3.000
 B49  O27   C21  N24   123.92  3.000
 B49  O27   C21  C20   129.74  3.000
 B49  N24   C21  C20   106.34  3.000
 B49  O28   C22  N25   122.85  3.000
 B49  O28   C22  C19   121.37  3.000
 B49  N25   C22  C19   115.77  3.000
 B49  H3B   C3   H3A   106.86  3.000
 B49  H3B   C3   H3    107.15  3.000
 B49  H3A   C3   H3    107.52  3.000
 B49  H3B   C3   C13   111.88  3.000
 B49  H3A   C3   C13   111.87  3.000
 B49  H3    C3   C13   111.28  3.000
 B49  H12   C12  C18   112.98  3.000
 B49  H12   C12  C20   114.89  3.000
 B49  C18   C12  C20   132.13  3.000
 B49  N23   C14  C19   107.63  3.000
 B49  N23   C14  C4    121.72  3.000
 B49  C19   C14  C4    130.65  3.000
 B49  N24   C16  C17   108.35  3.000
 B49  N24   C16  C6    129.52  3.000
 B49  C17   C16  C6    122.13  3.000
 B49  N23   C18  C12   125.35  3.000
 B49  N23   C18  C13   107.19  3.000
 B49  C12   C18  C13   127.46  3.000
 B49  C14   C19  C22   122.99  3.000
 B49  C14   C19  C13   107.67  3.000
 B49  C22   C19  C13   129.28  3.000
 B49  HN23  N23  C18   121.40  3.000
 B49  HN23  N23  C14   127.57  3.000
 B49  C18   N23  C14   111.03  3.000
 B49  HN24  N24  C16   124.78  3.000
 B49  HN24  N24  C21   123.21  3.000
 B49  C16   N24  C21   112.01  3.000
 B49  C37   N25  HN25  116.74  3.000
 B49  C37   N25  C22   124.58  3.000
 B49  HN25  N25  C22   118.28  3.000
 B49  H15   C37  H14   107.13  3.000
 B49  H15   C37  C38   110.83  3.000
 B49  H14   C37  C38   109.30  3.000
 B49  H15   C37  N25   110.30  3.000
 B49  H14   C37  N25   108.97  3.000
 B49  C38   C37  N25   110.23  3.000
 B49  H17   C38  H16   106.08  3.000
 B49  H17   C38  N4    109.63  3.000
 B49  H16   C38  N4    111.77  3.000
 B49  H17   C38  C37   107.72  3.000
 B49  H16   C38  C37   110.07  3.000
 B49  N4    C38  C37   111.35  3.000
 B49  C40   N4   C39   112.14  3.000
 B49  C40   N4   C38   112.17  3.000
 B49  C39   N4   C38   111.75  3.000
 B49  H19   C39  H18   105.88  3.000
 B49  H19   C39  C42   110.14  3.000
 B49  H18   C39  C42   108.21  3.000
 B49  H19   C39  N4    111.21  3.000
 B49  H18   C39  N4    108.29  3.000
 B49  C42   C39  N4    112.82  3.000
 B49  H21   C40  H20   105.87  3.000
 B49  H21   C40  C41   110.05  3.000
 B49  H20   C40  C41   108.11  3.000
 B49  H21   C40  N4    111.34  3.000
 B49  H20   C40  N4    108.26  3.000
 B49  C41   C40  N4    112.90  3.000
 B49  H24   C41  H23   107.94  3.000
 B49  H24   C41  H22   108.10  3.000
 B49  H23   C41  H22   107.25  3.000
 B49  H24   C41  C40   110.65  3.000
 B49  H23   C41  C40   112.50  3.000
 B49  H22   C41  C40   110.25  3.000
 B49  H27   C42  H26   107.28  3.000
 B49  H27   C42  H25   107.83  3.000
 B49  H26   C42  H25   108.17  3.000
 B49  H27   C42  C39   112.39  3.000
 B49  H26   C42  C39   110.37  3.000
 B49  H25   C42  C39   110.63  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
 B49  CONST_01  C17   C16  C6   C5      0.00   0.0  0
 B49  CONST_02  C17   C7   C15  C5      0.00   0.0  0
 B49  CONST_03  C7    C15  C5   C6      0.00   0.0  0
 B49  CONST_04  C7    C17  C16  C6      0.00   0.0  0
 B49  CONST_05  C14   N23  C18  C13     0.00   0.0  0
 B49  CONST_06  N23   C14  C19  C13     0.00   0.0  0
 B49  CONST_07  C16   C6   C5   C15     0.00   0.0  0
 B49  CONST_08  C16   C17  C7   C15     0.00   0.0  0
 B49  CONST_09  C18   C13  C19  C14     0.00   0.0  0
 B49  CONST_10  C19   C14  N23  C18     0.00   0.0  0
 B49  CONST_11  N23   C18  C13  C19     0.00   0.0  0
 B49  CONST_12  C16   N24  C21  C20     0.00   0.0  0
 B49  CONST_13  C13   C19  C14  C4    180.00   0.0  0
 B49  CONST_14  C18   N23  C14  C4    180.00   0.0  0
 B49  CONST_15  F29   C15  C5   C6    180.00   0.0  0
 B49  CONST_16  F29   C15  C7   C17   180.00   0.0  0
 B49  CONST_17  C18   C13  C19  C22   180.00   0.0  0
 B49  CONST_18  N23   C14  C19  C22   180.00   0.0  0
 B49  CONST_19  N23   C18  C13  C3    180.00   0.0  0
 B49  CONST_20  C14   C19  C13  C3    180.00   0.0  0
 B49  CONST_21  C19   C13  C18  C12   180.00   0.0  0
 B49  CONST_22  C14   N23  C18  C12   180.00   0.0  0
 B49  CONST_23  O27   C21  N24  C16   180.00   0.0  0
 B49  CONST_24  H7    C7   C15  C5    180.00   0.0  0
 B49  CONST_25  H5    C5   C15  C7    180.00   0.0  0
 B49  CONST_26  HN23  N23  C18  C13   180.00   0.0  0
 B49  CONST_27  H6    C6   C5   C15   180.00   0.0  0
 B49  CONST_28  HN24  N24  C21  C20   180.00   0.0  0
 B49  CONST_29  C37   N25  C22  C19   180.00   0.0  0
 B49  CONST_30  HN25  N25  C22  C19     0.00   0.0  0
 B49  CONST_31  C37   N25  C22  O28     0.00   0.0  0
 B49  Var_01    C20   C12  C18  C13   179.93  30.0  3
 B49  Var_02    C18   C12  C20  C17   179.53  30.0  2
 B49  Var_03    N25   C22  C19  C13   -32.57  30.0  2
 B49  Var_04    H3    C3   C13  C18   138.17  30.0  2
 B49  Var_05    H4    C4   C14  C19    72.28  30.0  2
 B49  Var_06    C38   C37  N25  C22  -138.59  30.0  3
 B49  Var_07    N4    C38  C37  N25  -176.10  30.0  3
 B49  Var_08    C39   N4   C38  C37    82.68  30.0  3
 B49  Var_09    C42   C39  N4   C38  -155.73  30.0  3
 B49  Var_10    C41   C40  N4   C38    75.93  30.0  3
 B49  Var_11    H25   C42  C39  N4     59.69  30.0  3
 B49  Var_12    H22   C41  C40  N4    179.01  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
 B49  plan-1  C4    0.020
 B49  plan-1  C13   0.020
 B49  plan-1  C22   0.020
 B49  plan-1  C3    0.020
 B49  plan-1  C12   0.020
 B49  plan-1  C14   0.020
 B49  plan-1  C18   0.020
 B49  plan-1  C19   0.020
 B49  plan-1  N23   0.020
 B49  plan-1  HN23  0.020
 B49  plan-2  C5    0.020
 B49  plan-2  C6    0.020
 B49  plan-2  C7    0.020
 B49  plan-2  C15   0.020
 B49  plan-2  C17   0.020
 B49  plan-2  C20   0.020
 B49  plan-2  C21   0.020
 B49  plan-2  C12   0.020
 B49  plan-2  C16   0.020
 B49  plan-2  N24   0.020
 B49  plan-2  O27   0.020
 B49  plan-2  H5    0.020
 B49  plan-2  H6    0.020
 B49  plan-2  H7    0.020
 B49  plan-2  HN24  0.020
 B49  plan-2  F29   0.020
 B49  plan-3  C22   0.020
 B49  plan-3  C19   0.020
 B49  plan-3  N25   0.020
 B49  plan-3  O28   0.020
 B49  plan-3  HN25  0.020
 B49  plan-3  C37   0.020

