# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:10:18 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 3-bromo-N-{4-[1-(2-carbamimidamido-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl]phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NC(=O)Cn1c(ccc1c2ccc(NC(=O)c3cccc(Br)c3)cc2)c4ccccc4
#
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
 411  411  3-bromo-N-{4-[1-(2-carbamimidamido-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl]phenyl}benzamide  ligand  56  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_411
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
 411  C1    C   CR16  0  -0.265   8.8123   0.3956  -1.2020
 411  C2    C   CR16  0  -0.237   8.4288  -0.8215  -1.7502
 411  C3    C   CR16  0  -0.303   7.2315  -1.4105  -1.3719
 411  C4    C   CR6   0   0.027   6.3985  -0.8009  -0.4300
 411  C5    C   CR16  0  -0.308   6.8039   0.4147   0.1269
 411  C6    C   CR16  0  -0.237   7.9953   1.0096  -0.2620
 411  C7    C   CR5   0   0.312   5.1633  -1.4847  -0.0335
 411  C8    C   CR15  0  -0.383   5.0157  -2.7969   0.3495
 411  C9    C   CR15  0  -0.385   3.6420  -3.0251   0.5703
 411  C10   C   CR5   0   0.315   2.9774  -1.8481   0.3156
 411  N1    N   NR5   0  -0.503   3.9146  -0.9082  -0.0451
 411  C11   C   CH2   0  -0.475   3.6164   0.3878  -0.5847
 411  C12   C   C     0   0.559   3.6096   1.4926   0.4687
 411  O1    O   O     0  -0.435   3.7899   1.2689   1.6434
 411  N2    N   NH1   0  -0.694   3.3854   2.7153  -0.0815
 411  C13   C   C     0   0.558   3.2616   3.9455   0.5792
 411  N3    N   N     0  -0.644   2.9860   4.0009   1.8170
 411  N4    N   NH2   0  -0.837   3.3929   4.9890  -0.2988
 411  C14   C   CR6   0   0.015   1.5314  -1.6173   0.3446
 411  C15   C   CR16  0  -0.296   0.6859  -2.5294  -0.2863
 411  C16   C   CR16  0  -0.295  -0.6940  -2.4016  -0.2591
 411  C17   C   CR6   0   0.373  -1.2742  -1.3223   0.4082
 411  C18   C   CR16  0  -0.337  -0.4381  -0.4012   1.0435
 411  C19   C   CR16  0  -0.295   0.9350  -0.5496   1.0196
 411  N5    N   NH1   0  -0.758  -2.6485  -1.0831   0.4948
 411  C20   C   C     0   0.533  -3.6772  -1.8286   0.0226
 411  O2    O   O     0  -0.454  -3.5449  -2.8964  -0.5481
 411  C21   C   CR6   0  -0.034  -5.0379  -1.2555   0.2676
 411  C22   C   CR16  0  -0.261  -6.1041  -2.1413   0.3976
 411  C23   C   CR16  0  -0.237  -7.3846  -1.6598   0.6117
 411  C24   C   CR16  0  -0.225  -7.6255  -0.2943   0.6767
 411  C25   C   CR6   0  -0.096  -6.5601   0.5802   0.5254
 411  C26   C   CR16  0  -0.272  -5.2687   0.1173   0.3241
 411  BR    BR  BR    0  -0.031  -6.8729   2.4401   0.5826
 411  H1    H   HCR6  0   0.258   9.7427   0.8598  -1.5023
 411  H2    H   HCR6  0   0.259   9.0585  -1.3108  -2.4819
 411  H3    H   HCR6  0   0.251   6.9307  -2.3502  -1.8175
 411  H5    H   HCR6  0   0.258   6.2075   0.8842   0.8969
 411  H6    H   HCR6  0   0.259   8.2910   1.9508   0.1830
 411  H8    H   HCR5  0   0.249   5.8222  -3.5024   0.4757
 411  H9    H   HCR5  0   0.249   3.1792  -3.9410   0.9031
 411  H11   H   HCH2  0   0.317   4.3412   0.6303  -1.3647
 411  H11A  H   HCH2  0   0.320   2.6408   0.3619  -1.0763
 411  HN2   H   HNH1  0   0.424   3.2965   2.7463  -1.0870
 411  HN3   H   H     0   0.332   2.9693   4.9662   2.1280
 411  HN4   H   HNH2  0   0.397   4.0318   4.8754  -1.0705
 411  HN4A  H   HNH2  0   0.398   3.4390   5.9070   0.1132
 411  H15   H   HCR6  0   0.255   1.1157  -3.3653  -0.8238
 411  H16   H   HCR6  0   0.284  -1.2964  -3.1388  -0.7623
 411  H18   H   HCR6  0   0.275  -0.8687   0.4386   1.5763
 411  H19   H   HCR6  0   0.264   1.5382   0.1603   1.5675
 411  HN5   H   HNH1  0   0.427  -2.8923  -0.2699   1.0395
 411  H22   H   HCR6  0   0.272  -5.9324  -3.2074   0.3422
 411  H23   H   HCR6  0   0.279  -8.2087  -2.3505   0.7273
 411  H24   H   HCR6  0   0.288  -8.6303   0.0721   0.8389
 411  H26   H   HCR6  0   0.288  -4.4610   0.8249   0.1864

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
 411  BR   C25   single    1.887  0.020  1.887
 411  C25  C26   aromatic  1.386  0.020  1.386
 411  C25  C24   aromatic  1.387  0.020  1.387
 411  C26  C21   aromatic  1.393  0.020  1.393
 411  C24  C23   aromatic  1.388  0.020  1.388
 411  N4   C13   single    1.370  0.020  1.370
 411  C21  C20   single    1.497  0.020  1.497
 411  C21  C22   aromatic  1.392  0.020  1.392
 411  C23  C22   aromatic  1.385  0.020  1.385
 411  C20  N5    single    1.355  0.020  1.355
 411  C20  O2    double    1.218  0.020  1.218
 411  N5   C17   single    1.398  0.020  1.398
 411  N2   C13   single    1.402  0.020  1.402
 411  N2   C12   single    1.359  0.020  1.359
 411  C16  C17   aromatic  1.395  0.020  1.395
 411  C16  C15   aromatic  1.386  0.020  1.386
 411  C13  N3    double    1.269  0.020  1.269
 411  C17  C18   aromatic  1.397  0.020  1.397
 411  C11  C12   single    1.527  0.020  1.527
 411  C11  N1    single    1.435  0.020  1.435
 411  C15  C14   aromatic  1.395  0.020  1.395
 411  C6   C5    aromatic  1.387  0.020  1.387
 411  C6   C1    aromatic  1.389  0.020  1.389
 411  C12  O1    double    1.209  0.020  1.209
 411  C5   C4    aromatic  1.397  0.020  1.397
 411  C18  C19   aromatic  1.381  0.020  1.381
 411  C14  C19   aromatic  1.397  0.020  1.397
 411  C14  C10   single    1.465  0.020  1.465
 411  N1   C10   aromatic  1.375  0.020  1.375
 411  N1   C7    aromatic  1.375  0.020  1.375
 411  C1   C2    aromatic  1.389  0.020  1.389
 411  C10  C9    aromatic  1.375  0.020  1.375
 411  C4   C7    single    1.466  0.020  1.466
 411  C4   C3    aromatic  1.397  0.020  1.397
 411  C7   C8    aromatic  1.375  0.020  1.375
 411  C2   C3    aromatic  1.387  0.020  1.387
 411  C9   C8    aromatic  1.410  0.020  1.410
 411  C1   H1    single    0.930  0.020  1.080
 411  C2   H2    single    0.930  0.020  1.080
 411  C3   H3    single    0.930  0.020  1.080
 411  C5   H5    single    0.930  0.020  1.080
 411  C6   H6    single    0.930  0.020  1.080
 411  C8   H8    single    0.930  0.020  1.080
 411  C9   H9    single    0.930  0.020  1.080
 411  C11  H11   single    0.970  0.020  1.090
 411  C11  H11A  single    0.970  0.020  1.090
 411  N2   HN2   single    0.860  0.020  1.020
 411  N3   HN3   single    0.890  0.020  1.040
 411  N4   HN4   single    0.890  0.020  1.040
 411  N4   HN4A  single    0.890  0.020  1.040
 411  C15  H15   single    0.930  0.020  1.080
 411  C16  H16   single    0.930  0.020  1.080
 411  C18  H18   single    0.930  0.020  1.080
 411  C19  H19   single    0.930  0.020  1.080
 411  N5   HN5   single    0.860  0.020  1.020
 411  C22  H22   single    0.930  0.020  1.080
 411  C23  H23   single    0.930  0.020  1.080
 411  C24  H24   single    0.930  0.020  1.080
 411  C26  H26   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
 411  H1    C1   C6   120.26  3.000
 411  H1    C1   C2   120.25  3.000
 411  C6    C1   C2   119.49  3.000
 411  H2    C2   C3   119.65  3.000
 411  H2    C2   C1   120.16  3.000
 411  C3    C2   C1   120.19  3.000
 411  H3    C3   C4   119.37  3.000
 411  H3    C3   C2   119.75  3.000
 411  C4    C3   C2   120.88  3.000
 411  C7    C4   C5   122.84  3.000
 411  C7    C4   C3   118.75  3.000
 411  C5    C4   C3   118.38  3.000
 411  H5    C5   C6   119.15  3.000
 411  H5    C5   C4   120.11  3.000
 411  C6    C5   C4   120.70  3.000
 411  H6    C6   C5   119.49  3.000
 411  H6    C6   C1   120.15  3.000
 411  C5    C6   C1   120.36  3.000
 411  N1    C7   C8   107.75  3.000
 411  C8    C7   C4   127.65  3.000
 411  N1    C7   C4   124.54  3.000
 411  H8    C8   C9   127.17  3.000
 411  H8    C8   C7   125.20  3.000
 411  C9    C8   C7   107.62  3.000
 411  H9    C9   C10  125.20  3.000
 411  H9    C9   C8   127.14  3.000
 411  C10   C9   C8   107.65  3.000
 411  C14   C10  N1   124.76  3.000
 411  N1    C10  C9   107.71  3.000
 411  C14   C10  C9   127.46  3.000
 411  C11   N1   C10  125.03  3.000
 411  C10   N1   C7   109.26  3.000
 411  C11   N1   C7   124.78  3.000
 411  H11A  C11  H11  106.05  3.000
 411  H11A  C11  C12  108.88  3.000
 411  H11   C11  C12  109.57  3.000
 411  H11A  C11  N1   109.47  3.000
 411  H11   C11  N1   109.34  3.000
 411  C12   C11  N1   113.26  3.000
 411  N2    C12  O1   125.74  3.000
 411  O1    C12  C11  122.40  3.000
 411  N2    C12  C11  111.86  3.000
 411  HN2   N2   C13  115.75  3.000
 411  HN2   N2   C12  116.43  3.000
 411  C13   N2   C12  127.81  3.000
 411  N4    C13  N3   127.77  3.000
 411  N3    C13  N2   121.14  3.000
 411  N4    C13  N2   110.97  3.000
 411  HN3   N3   C13  110.13  3.000
 411  HN4A  N4   HN4  112.75  3.000
 411  HN4A  N4   C13  115.88  3.000
 411  HN4   N4   C13  117.74  3.000
 411  C19   C14  C15  117.36  3.000
 411  C19   C14  C10  123.48  3.000
 411  C15   C14  C10  119.11  3.000
 411  H15   C15  C16  118.43  3.000
 411  H15   C15  C14  119.26  3.000
 411  C16   C15  C14  122.30  3.000
 411  H16   C16  C17  121.36  3.000
 411  H16   C16  C15  118.98  3.000
 411  C17   C16  C15  119.65  3.000
 411  N5    C17  C18  116.59  3.000
 411  C18   C17  C16  118.60  3.000
 411  N5    C17  C16  124.81  3.000
 411  H18   C18  C19  119.13  3.000
 411  H18   C18  C17  119.78  3.000
 411  C19   C18  C17  121.08  3.000
 411  H19   C19  C18  118.39  3.000
 411  H19   C19  C14  120.57  3.000
 411  C18   C19  C14  120.99  3.000
 411  HN5   N5   C20  116.63  3.000
 411  HN5   N5   C17  114.14  3.000
 411  C20   N5   C17  129.09  3.000
 411  C21   C20  O2   120.74  3.000
 411  O2    C20  N5   124.27  3.000
 411  C21   C20  N5   114.98  3.000
 411  C26   C21  C22  119.75  3.000
 411  C22   C21  C20  117.90  3.000
 411  C26   C21  C20  122.31  3.000
 411  H22   C22  C23  119.84  3.000
 411  H22   C22  C21  120.06  3.000
 411  C23   C22  C21  120.10  3.000
 411  H23   C23  C24  119.41  3.000
 411  H23   C23  C22  119.95  3.000
 411  C24   C23  C22  120.65  3.000
 411  H24   C24  C25  121.10  3.000
 411  H24   C24  C23  120.09  3.000
 411  C25   C24  C23  118.81  3.000
 411  BR    C25  C26  119.20  3.000
 411  C26   C25  C24  121.40  3.000
 411  BR    C25  C24  119.40  3.000
 411  H26   C26  C25  119.68  3.000
 411  H26   C26  C21  121.02  3.000
 411  C25   C26  C21  119.28  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
 411  CONST_01  C4    C5   C6   C1     0.00   0.0  0
 411  CONST_02  C4    C3   C2   C1     0.00   0.0  0
 411  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 411  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 411  CONST_05  C7    C4   C3   C2   180.00   0.0  0
 411  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 411  CONST_09  C6    C1   C2   C3     0.00   0.0  0
 411  CONST_10  C10   N1   C7   C4   180.00   0.0  0
 411  CONST_11  C9    C8   C7   C4   180.00   0.0  0
 411  CONST_14  C7    C4   C5   C6   180.00   0.0  0
 411  CONST_15  C14   C10  N1   C7   180.00   0.0  0
 411  CONST_16  C9    C10  N1   C7     0.00   0.0  0
 411  CONST_17  C10   C9   C8   C7     0.00   0.0  0
 411  CONST_18  C10   N1   C7   C8     0.00   0.0  0
 411  CONST_19  C14   C10  C9   C8   180.00   0.0  0
 411  CONST_20  N1    C10  C9   C8     0.00   0.0  0
 411  CONST_23  N1    C7   C8   C9     0.00   0.0  0
 411  CONST_24  C16   C15  C14  C10  180.00   0.0  0
 411  CONST_25  C18   C19  C14  C10  180.00   0.0  0
 411  CONST_28  C17   C16  C15  C14    0.00   0.0  0
 411  CONST_29  C17   C18  C19  C14    0.00   0.0  0
 411  CONST_30  C18   C17  C16  C15    0.00   0.0  0
 411  CONST_31  C18   C19  C14  C15    0.00   0.0  0
 411  CONST_32  C19   C18  C17  C16    0.00   0.0  0
 411  CONST_33  C19   C14  C15  C16    0.00   0.0  0
 411  CONST_34  C24   C25  C26  C21    0.00   0.0  0
 411  CONST_35  C24   C23  C22  C21    0.00   0.0  0
 411  CONST_36  C25   C26  C21  C22    0.00   0.0  0
 411  CONST_37  C25   C24  C23  C22    0.00   0.0  0
 411  CONST_38  C26   C25  C24  C23    0.00   0.0  0
 411  CONST_39  C26   C21  C22  C23    0.00   0.0  0
 411  CONST_40  C11   N1   C7   C4     0.00   0.0  0
 411  CONST_41  C11   N1   C7   C8   180.00   0.0  0
 411  CONST_42  C11   N1   C10  C9   180.00   0.0  0
 411  CONST_43  C14   C10  N1   C11    0.00   0.0  0
 411  CONST_44  N5    C17  C16  C15  180.00   0.0  0
 411  CONST_45  N5    C17  C18  C19  180.00   0.0  0
 411  CONST_46  C25   C26  C21  C20  180.00   0.0  0
 411  CONST_47  C23   C22  C21  C20  180.00   0.0  0
 411  CONST_48  BR    C25  C26  C21  180.00   0.0  0
 411  CONST_49  BR    C25  C24  C23  180.00   0.0  0
 411  CONST_50  H5    C5   C6   C1   180.00   0.0  0
 411  CONST_51  H3    C3   C2   C1   180.00   0.0  0
 411  CONST_52  H6    C6   C1   C2   180.00   0.0  0
 411  CONST_53  H1    C1   C2   C3   180.00   0.0  0
 411  CONST_54  H8    C8   C7   C4     0.00   0.0  0
 411  CONST_55  H2    C2   C3   C4   180.00   0.0  0
 411  CONST_56  H9    C9   C8   C7   180.00   0.0  0
 411  CONST_57  H15   C15  C14  C10    0.00   0.0  0
 411  CONST_58  H19   C19  C14  C10    0.00   0.0  0
 411  CONST_59  H16   C16  C15  C14  180.00   0.0  0
 411  CONST_60  H18   C18  C19  C14  180.00   0.0  0
 411  CONST_61  H23   C23  C22  C21  180.00   0.0  0
 411  CONST_62  H26   C26  C21  C22  180.00   0.0  0
 411  CONST_63  H24   C24  C23  C22  180.00   0.0  0
 411  CONST_64  H22   C22  C23  C24  180.00   0.0  0
 411  CONST_65  C21   C20  N5   C17  180.00   0.0  0
 411  CONST_66  C20   N5   C17  C16    0.00   0.0  0
 411  CONST_67  C20   N5   C17  C18  180.00   0.0  0
 411  CONST_68  HN5   N5   C17  C16  180.00   0.0  0
 411  CONST_69  O2    C20  N5   C17    0.00   0.0  0
 411  CONST_70  C13   N2   C12  C11  180.00   0.0  0
 411  CONST_71  C13   N2   C12  O1     0.00   0.0  0
 411  CONST_74  HN2   N2   C12  C11    0.00   0.0  0
 411  CONST_76  HN4A  N4   C13  N2   180.00   0.0  0
 411  CONST_77  HN3   N3   C13  N2   180.00   0.0  0
 411  Var_01    C12   C11  N1   C7   -95.80  30.0  2
 411  Var_02    C26   C21  C20  N5    31.06  30.0  2
 411  Var_03    N2    C12  C11  N1   177.17  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
 411  plan-1  C4    0.020
 411  plan-1  C7    0.020
 411  plan-1  C8    0.020
 411  plan-1  C9    0.020
 411  plan-1  C10   0.020
 411  plan-1  N1    0.020
 411  plan-1  C11   0.020
 411  plan-1  C14   0.020
 411  plan-1  H8    0.020
 411  plan-1  H9    0.020
 411  plan-2  C1    0.020
 411  plan-2  C2    0.020
 411  plan-2  C3    0.020
 411  plan-2  C4    0.020
 411  plan-2  C5    0.020
 411  plan-2  C6    0.020
 411  plan-2  C7    0.020
 411  plan-2  H1    0.020
 411  plan-2  H2    0.020
 411  plan-2  H3    0.020
 411  plan-2  H5    0.020
 411  plan-2  H6    0.020
 411  plan-3  C10   0.020
 411  plan-3  C14   0.020
 411  plan-3  C15   0.020
 411  plan-3  C16   0.020
 411  plan-3  C17   0.020
 411  plan-3  C18   0.020
 411  plan-3  C19   0.020
 411  plan-3  N5    0.020
 411  plan-3  H15   0.020
 411  plan-3  H16   0.020
 411  plan-3  H18   0.020
 411  plan-3  H19   0.020
 411  plan-4  C20   0.020
 411  plan-4  C21   0.020
 411  plan-4  C22   0.020
 411  plan-4  C23   0.020
 411  plan-4  C24   0.020
 411  plan-4  C25   0.020
 411  plan-4  C26   0.020
 411  plan-4  BR    0.020
 411  plan-4  H22   0.020
 411  plan-4  H23   0.020
 411  plan-4  H24   0.020
 411  plan-4  H26   0.020
 411  plan-5  C11   0.020
 411  plan-5  C12   0.020
 411  plan-5  O1    0.020
 411  plan-5  N2    0.020
 411  plan-5  C13   0.020
 411  plan-5  N3    0.020
 411  plan-5  N4    0.020
 411  plan-5  HN2   0.020
 411  plan-5  HN3   0.020
 411  plan-5  HN4   0.020
 411  plan-5  HN4A  0.020
 411  plan-6  C17   0.020
 411  plan-6  N5    0.020
 411  plan-6  C20   0.020
 411  plan-6  O2    0.020
 411  plan-6  C21   0.020
 411  plan-6  HN5   0.020

