# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 02:48:01 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3
#
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
 251  251  N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide  ligand  42  24  .  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_251
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
 251  C1    C  CR16  0  -0.238   4.6889   1.8148   0.8619
 251  C2    C  CR16  0  -0.301   3.3686   2.1606   0.6141
 251  C3    C  CR6   0   0.022   2.5229   1.3002  -0.0909
 251  C4    C  CR16  0  -0.308   3.0397   0.0850  -0.5466
 251  C5    C  CR16  0  -0.238   4.3571  -0.2647  -0.2876
 251  C6    C  CR16  0  -0.264   5.1868   0.5969   0.4176
 251  C12   C  CR5   0   0.313   1.1452   1.7242  -0.3616
 251  C13   C  CR15  0  -0.384   0.7194   2.9205  -0.8888
 251  C14   C  CR15  0  -0.384  -0.6918   2.9036  -0.9031
 251  C15   C  CR5   0   0.311  -1.0972   1.6972  -0.3850
 251  N16   N  NR5   0  -0.498   0.0294   0.9781  -0.0629
 251  C17   C  CR6   0   0.022  -2.4660   1.2308  -0.1341
 251  C18   C  CR16  0  -0.300  -3.3270   2.0283   0.6230
 251  C19   C  CR16  0  -0.238  -4.6361   1.6343   0.8594
 251  C20   C  CR16  0  -0.264  -5.1058   0.4312   0.3492
 251  C21   C  CR16  0  -0.237  -4.2604  -0.3679  -0.4091
 251  C22   C  CR16  0  -0.306  -2.9542   0.0301  -0.6546
 251  C28   C  CH2   0  -0.474   0.0256  -0.2389   0.6978
 251  C29   C  C     0   0.562  -0.0143  -1.4966  -0.1670
 251  N32   N  NH1   0  -0.694  -0.1812  -2.6160   0.5875
 251  O33   O  O     0  -0.433   0.1106  -1.4636  -1.3691
 251  C34   C  C     0   0.560  -0.2299  -3.9487   0.1596
 251  N35   N  N     0  -0.645  -0.4194  -4.2439  -1.0603
 251  N36   N  NH2   0  -0.838  -0.1276  -4.8090   1.2223
 251  H1    H  HCR6  0   0.258   5.3262   2.4945   1.4127
 251  H2    H  HCR6  0   0.251   2.9821   3.1029   0.9813
 251  H4    H  HCR6  0   0.262   2.4233  -0.5795  -1.1360
 251  H5    H  HCR6  0   0.258   4.7387  -1.2097  -0.6518
 251  H6    H  HCR6  0   0.258   6.2151   0.3240   0.6156
 251  H13   H  HCR5  0   0.248   1.3636   3.7084  -1.2469
 251  H14   H  HCR5  0   0.248  -1.3480   3.6762  -1.2728
 251  H18   H  HCR6  0   0.251  -2.9622   2.9587   1.0393
 251  H19   H  HCR6  0   0.259  -5.2868   2.2642   1.4520
 251  H20   H  HCR6  0   0.259  -6.1251   0.1208   0.5382
 251  H21   H  HCR6  0   0.259  -4.6209  -1.3002  -0.8238
 251  H22   H  HCR6  0   0.259  -2.3254  -0.5829  -1.2857
 251  H281  H  HCH2  0   0.322   0.9197  -0.2747   1.3249
 251  H282  H  HCH2  0   0.314  -0.8268  -0.2357   1.3802
 251  HN32  H  HNH1  0   0.423  -0.2732  -2.4725   1.5825
 251  HN35  H  H     0   0.332  -0.3865  -5.2503  -1.1836
 251  H361  H  HNH2  0   0.396   0.4599  -4.5351   1.9949
 251  H362  H  HNH2  0   0.398  -0.0242  -5.7829   0.9863

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
 251  N36  C34   single    1.371  0.020  1.371
 251  N32  C34   single    1.401  0.020  1.401
 251  N32  C29   single    1.360  0.020  1.360
 251  C20  C21   aromatic  1.389  0.020  1.389
 251  C20  C19   aromatic  1.389  0.020  1.389
 251  C34  N35   double    1.269  0.020  1.269
 251  C28  C29   single    1.527  0.020  1.527
 251  C28  N16   single    1.435  0.020  1.435
 251  C21  C22   aromatic  1.387  0.020  1.387
 251  C19  C18   aromatic  1.387  0.020  1.387
 251  C29  O33   double    1.209  0.020  1.209
 251  C22  C17   aromatic  1.397  0.020  1.397
 251  C5   C4    aromatic  1.387  0.020  1.387
 251  C5   C6    aromatic  1.389  0.020  1.389
 251  C4   C3    aromatic  1.397  0.020  1.397
 251  C18  C17   aromatic  1.397  0.020  1.397
 251  C17  C15   single    1.468  0.020  1.468
 251  N16  C15   aromatic  1.375  0.020  1.375
 251  N16  C12   aromatic  1.375  0.020  1.375
 251  C15  C14   aromatic  1.374  0.020  1.374
 251  C6   C1    aromatic  1.389  0.020  1.389
 251  C3   C12   single    1.467  0.020  1.467
 251  C3   C2    aromatic  1.397  0.020  1.397
 251  C12  C13   aromatic  1.375  0.020  1.375
 251  C14  C13   aromatic  1.411  0.020  1.411
 251  C1   C2    aromatic  1.387  0.020  1.387
 251  C1   H1    single    0.930  0.020  1.080
 251  C2   H2    single    0.930  0.020  1.080
 251  C4   H4    single    0.930  0.020  1.080
 251  C5   H5    single    0.930  0.020  1.080
 251  C6   H6    single    0.930  0.020  1.080
 251  C13  H13   single    0.930  0.020  1.080
 251  C14  H14   single    0.930  0.020  1.080
 251  C18  H18   single    0.930  0.020  1.080
 251  C19  H19   single    0.930  0.020  1.080
 251  C20  H20   single    0.930  0.020  1.080
 251  C21  H21   single    0.930  0.020  1.080
 251  C22  H22   single    0.930  0.020  1.080
 251  C28  H281  single    0.970  0.020  1.090
 251  C28  H282  single    0.970  0.020  1.090
 251  N32  HN32  single    0.860  0.020  1.020
 251  N35  HN35  single    0.890  0.020  1.040
 251  N36  H361  single    0.890  0.020  1.040
 251  N36  H362  single    0.890  0.020  1.040

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
 251  H1    C1   C6    120.16  3.000
 251  H1    C1   C2    119.66  3.000
 251  C6    C1   C2    120.18  3.000
 251  H2    C2   C3    119.41  3.000
 251  H2    C2   C1    119.74  3.000
 251  C3    C2   C1    120.85  3.000
 251  C12   C3   C4    122.60  3.000
 251  C12   C3   C2    118.92  3.000
 251  C4    C3   C2    118.45  3.000
 251  H4    C4   C5    119.22  3.000
 251  H4    C4   C3    120.11  3.000
 251  C5    C4   C3    120.64  3.000
 251  H5    C5   C6    120.13  3.000
 251  H5    C5   C4    119.48  3.000
 251  C6    C5   C4    120.38  3.000
 251  H6    C6   C5    120.28  3.000
 251  H6    C6   C1    120.22  3.000
 251  C5    C6   C1    119.50  3.000
 251  N16   C12  C13   107.71  3.000
 251  C13   C12  C3    127.82  3.000
 251  N16   C12  C3    124.42  3.000
 251  H13   C13  C14   127.04  3.000
 251  H13   C13  C12   125.29  3.000
 251  C14   C13  C12   107.64  3.000
 251  H14   C14  C15   125.34  3.000
 251  H14   C14  C13   127.08  3.000
 251  C15   C14  C13   107.56  3.000
 251  C17   C15  N16   123.91  3.000
 251  N16   C15  C14   107.81  3.000
 251  C17   C15  C14   128.22  3.000
 251  C28   N16  C15   124.44  3.000
 251  C15   N16  C12   109.28  3.000
 251  C28   N16  C12   125.27  3.000
 251  C22   C17  C18   118.52  3.000
 251  C18   C17  C15   119.09  3.000
 251  C22   C17  C15   122.38  3.000
 251  H18   C18  C19   119.77  3.000
 251  H18   C18  C17   119.44  3.000
 251  C19   C18  C17   120.79  3.000
 251  H19   C19  C20   120.13  3.000
 251  H19   C19  C18   119.70  3.000
 251  C20   C19  C18   120.17  3.000
 251  H20   C20  C21   120.25  3.000
 251  H20   C20  C19   120.19  3.000
 251  C21   C20  C19   119.56  3.000
 251  H21   C21  C22   119.53  3.000
 251  H21   C21  C20   120.15  3.000
 251  C22   C21  C20   120.31  3.000
 251  H22   C22  C21   119.22  3.000
 251  H22   C22  C17   120.10  3.000
 251  C21   C22  C17   120.65  3.000
 251  H282  C28  H281  106.28  3.000
 251  H282  C28  C29   109.64  3.000
 251  H281  C28  C29   108.63  3.000
 251  H282  C28  N16   109.32  3.000
 251  H281  C28  N16   109.25  3.000
 251  C29   C28  N16   113.47  3.000
 251  O33   C29  N32   125.91  3.000
 251  O33   C29  C28   122.55  3.000
 251  N32   C29  C28   111.53  3.000
 251  HN32  N32  C34   115.67  3.000
 251  HN32  N32  C29   116.16  3.000
 251  C34   N32  C29   128.17  3.000
 251  N36   C34  N35   127.59  3.000
 251  N35   C34  N32   121.34  3.000
 251  N36   C34  N32   110.96  3.000
 251  HN35  N35  C34   110.04  3.000
 251  H362  N36  H361  112.48  3.000
 251  H362  N36  C34   115.64  3.000
 251  H361  N36  C34   117.83  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
 251  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 251  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 251  CONST_03  C12   C3   C2   C1    180.00   0.0  0
 251  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 251  CONST_07  C5    C6   C1   C2      0.00   0.0  0
 251  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 251  CONST_09  C15   N16  C12  C3    180.00   0.0  0
 251  CONST_10  C14   C13  C12  C3    180.00   0.0  0
 251  CONST_11  C6    C1   C2   C3      0.00   0.0  0
 251  CONST_14  C12   C3   C4   C5    180.00   0.0  0
 251  CONST_15  C17   C15  N16  C12   180.00   0.0  0
 251  CONST_16  C14   C15  N16  C12     0.00   0.0  0
 251  CONST_17  C15   C14  C13  C12     0.00   0.0  0
 251  CONST_18  C15   N16  C12  C13     0.00   0.0  0
 251  CONST_19  C17   C15  C14  C13   180.00   0.0  0
 251  CONST_20  N16   C15  C14  C13     0.00   0.0  0
 251  CONST_23  N16   C12  C13  C14     0.00   0.0  0
 251  CONST_24  C21   C22  C17  C15   180.00   0.0  0
 251  CONST_25  C19   C18  C17  C15   180.00   0.0  0
 251  CONST_28  C20   C21  C22  C17     0.00   0.0  0
 251  CONST_29  C20   C19  C18  C17     0.00   0.0  0
 251  CONST_30  C21   C20  C19  C18     0.00   0.0  0
 251  CONST_31  C21   C22  C17  C18     0.00   0.0  0
 251  CONST_32  C22   C21  C20  C19     0.00   0.0  0
 251  CONST_33  C22   C17  C18  C19     0.00   0.0  0
 251  CONST_34  C28   N16  C12  C3      0.00   0.0  0
 251  CONST_35  C28   N16  C12  C13   180.00   0.0  0
 251  CONST_36  C28   N16  C15  C14   180.00   0.0  0
 251  CONST_37  C28   N16  C15  C17     0.00   0.0  0
 251  CONST_38  H5    C5   C6   C1    180.00   0.0  0
 251  CONST_39  H4    C4   C3   C2    180.00   0.0  0
 251  CONST_40  H6    C6   C1   C2    180.00   0.0  0
 251  CONST_41  H13   C13  C12  C3      0.00   0.0  0
 251  CONST_42  H1    C1   C2   C3    180.00   0.0  0
 251  CONST_43  H2    C2   C3   C4    180.00   0.0  0
 251  CONST_44  H14   C14  C13  C12   180.00   0.0  0
 251  CONST_45  H22   C22  C17  C15     0.00   0.0  0
 251  CONST_46  H18   C18  C17  C15     0.00   0.0  0
 251  CONST_47  H21   C21  C22  C17   180.00   0.0  0
 251  CONST_48  H19   C19  C18  C17   180.00   0.0  0
 251  CONST_49  H20   C20  C19  C18   180.00   0.0  0
 251  CONST_50  C34   N32  C29  C28   180.00   0.0  0
 251  CONST_51  C34   N32  C29  O33     0.00   0.0  0
 251  CONST_52  N36   C34  N32  C29   180.00   0.0  0
 251  CONST_54  HN32  N32  C29  C28     0.00   0.0  0
 251  CONST_56  H362  N36  C34  N32   180.00   0.0  0
 251  CONST_57  HN35  N35  C34  N32   180.00   0.0  0
 251  Var_01    C29   C28  N16  C12   -98.84  30.0  2
 251  Var_02    N32   C29  C28  N16  -172.53  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
 251  plan-1  C3    0.020
 251  plan-1  C12   0.020
 251  plan-1  C13   0.020
 251  plan-1  C14   0.020
 251  plan-1  C15   0.020
 251  plan-1  N16   0.020
 251  plan-1  C17   0.020
 251  plan-1  C28   0.020
 251  plan-1  H13   0.020
 251  plan-1  H14   0.020
 251  plan-2  C1    0.020
 251  plan-2  C2    0.020
 251  plan-2  C3    0.020
 251  plan-2  C4    0.020
 251  plan-2  C5    0.020
 251  plan-2  C6    0.020
 251  plan-2  C12   0.020
 251  plan-2  H1    0.020
 251  plan-2  H2    0.020
 251  plan-2  H4    0.020
 251  plan-2  H5    0.020
 251  plan-2  H6    0.020
 251  plan-3  C15   0.020
 251  plan-3  C17   0.020
 251  plan-3  C18   0.020
 251  plan-3  C19   0.020
 251  plan-3  C20   0.020
 251  plan-3  C21   0.020
 251  plan-3  C22   0.020
 251  plan-3  H18   0.020
 251  plan-3  H19   0.020
 251  plan-3  H20   0.020
 251  plan-3  H21   0.020
 251  plan-3  H22   0.020
 251  plan-4  C28   0.020
 251  plan-4  C29   0.020
 251  plan-4  N32   0.020
 251  plan-4  O33   0.020
 251  plan-4  C34   0.020
 251  plan-4  N35   0.020
 251  plan-4  N36   0.020
 251  plan-4  HN32  0.020
 251  plan-4  HN35  0.020
 251  plan-4  H361  0.020
 251  plan-4  H362  0.020

