# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:15:23 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N-(3,3-diphenylpropyl)pyrrole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCC(c1ccccc1)c2ccccc2)n3cccc3
#
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
 6N8  6N8  N-(3,3-diphenylpropyl)pyrrole-1-carboxamide  ligand  43  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6N8
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
 6N8  C1    C  CR16  0  -0.271  -2.3326  -3.8052   0.5975
 6N8  C21   C  CR16  0  -0.272  -4.9711   2.7439   0.5069
 6N8  C2    C  CR16  0  -0.240  -2.2707  -2.7784   1.5332
 6N8  C6    C  CR16  0  -0.241  -2.1820  -3.5107  -0.7494
 6N8  C20   C  CR16  0  -0.241  -5.0702   1.8803  -0.5781
 6N8  C22   C  CR16  0  -0.238  -3.7796   2.8163   1.2128
 6N8  C3    C  CR16  0  -0.293  -2.0602  -1.4711   1.1219
 6N8  C5    C  CR16  0  -0.322  -1.9685  -2.1985  -1.1565
 6N8  C19   C  CR16  0  -0.294  -3.9846   1.1015  -0.9462
 6N8  C23   C  CR16  0  -0.334  -2.6925   2.0332   0.8392
 6N8  C4    C  CR6   0   0.169  -1.9035  -1.1642  -0.2289
 6N8  C18   C  CR6   0   0.176  -2.7807   1.1648  -0.2442
 6N8  C11   C  C     0   0.760   3.2192  -0.3909  -0.3747
 6N8  C15   C  CR15  0  -0.359   6.5658   0.5462   0.4268
 6N8  C16   C  CR15  0  -0.346   5.8519   1.6582   0.9609
 6N8  C14   C  CR15  0  -0.034   5.6498  -0.3077  -0.1090
 6N8  C17   C  CR15  0  -0.065   4.5275   1.4449   0.7247
 6N8  C8    C  CH2   0  -0.459  -0.2621   0.7422  -0.2228
 6N8  C9    C  CH2   0  -0.240   0.8466  -0.0829  -0.8568
 6N8  C7    C  CH1   0  -0.420  -1.6437   0.2612  -0.6759
 6N8  N13   N  NR5   0  -0.532   4.4003   0.2416   0.0641
 6N8  N10   N  NH1   0  -0.677   2.1449   0.4076  -0.4438
 6N8  O12   O  O     0  -0.491   3.2262  -1.5747  -0.6469
 6N8  H1    H  HCR6  0   0.254  -2.4997  -4.8253   0.9181
 6N8  H2    H  HCR6  0   0.254  -2.3899  -2.9970   2.5867
 6N8  H6    H  HCR6  0   0.255  -2.2283  -4.3007  -1.4877
 6N8  H21   H  HCR6  0   0.254  -5.8150   3.3570   0.7959
 6N8  H20   H  HCR6  0   0.254  -5.9934   1.8165  -1.1399
 6N8  H22   H  HCR6  0   0.255  -3.6910   3.4857   2.0589
 6N8  H3    H  HCR6  0   0.250  -2.0252  -0.6824   1.8644
 6N8  H5    H  HCR6  0   0.251  -1.8491  -1.9785  -2.2112
 6N8  H19   H  HCR6  0   0.247  -4.0698   0.4286  -1.7920
 6N8  H23   H  HCR6  0   0.250  -1.7731   2.1109   1.4054
 6N8  H7    H  HCH1  0   0.265  -1.6429   0.2617  -1.7720
 6N8  H10   H  HNH1  0   0.412   2.2700   1.4077  -0.4334
 6N8  H16   H  HCR5  0   0.255   6.2679   2.5120   1.4716
 6N8  H14   H  HCR5  0   0.286   5.7801  -1.2500  -0.6124
 6N8  H17   H  HCR5  0   0.289   3.6746   2.0366   1.0123
 6N8  H81C  H  HCH2  0   0.241  -0.1688   0.6913   0.8650
 6N8  H82C  H  HCH2  0   0.251  -0.1432   1.7932  -0.5039
 6N8  H91C  H  HCH2  0   0.254   0.7597  -1.1260  -0.5568
 6N8  H92C  H  HCH2  0   0.239   0.7535  -0.0552  -1.9478
 6N8  H15   H  HCR5  0   0.252   7.6336   0.3963   0.4393

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
 6N8  C1   C2    aromatic  1.390  0.020  1.390
 6N8  C1   C6    aromatic  1.387  0.020  1.387
 6N8  C21  C20   aromatic  1.390  0.020  1.390
 6N8  C21  C22   aromatic  1.387  0.020  1.387
 6N8  C2   C3    aromatic  1.387  0.020  1.387
 6N8  C6   C5    aromatic  1.390  0.020  1.390
 6N8  C20  C19   aromatic  1.386  0.020  1.386
 6N8  C22  C23   aromatic  1.391  0.020  1.391
 6N8  C3   C4    aromatic  1.394  0.020  1.394
 6N8  C5   C4    aromatic  1.391  0.020  1.391
 6N8  C19  C18   aromatic  1.395  0.020  1.395
 6N8  C23  C18   aromatic  1.391  0.020  1.391
 6N8  C4   C7    single    1.516  0.020  1.516
 6N8  C18  C7    single    1.515  0.020  1.515
 6N8  C11  N13   single    1.410  0.020  1.410
 6N8  C11  N10   single    1.340  0.020  1.340
 6N8  C11  O12   double    1.215  0.020  1.215
 6N8  C15  C16   aromatic  1.425  0.020  1.425
 6N8  C15  C14   aromatic  1.362  0.020  1.362
 6N8  C16  C17   aromatic  1.362  0.020  1.362
 6N8  C14  N13   aromatic  1.376  0.020  1.376
 6N8  C17  N13   aromatic  1.379  0.020  1.379
 6N8  C8   C9    single    1.521  0.020  1.521
 6N8  C8   C7    single    1.532  0.020  1.532
 6N8  C9   N10   single    1.448  0.020  1.448
 6N8  C1   H1    single    0.930  0.020  1.080
 6N8  C2   H2    single    0.930  0.020  1.080
 6N8  C6   H6    single    0.930  0.020  1.080
 6N8  C21  H21   single    0.930  0.020  1.080
 6N8  C20  H20   single    0.930  0.020  1.080
 6N8  C22  H22   single    0.930  0.020  1.080
 6N8  C3   H3    single    0.930  0.020  1.080
 6N8  C5   H5    single    0.930  0.020  1.080
 6N8  C19  H19   single    0.930  0.020  1.080
 6N8  C23  H23   single    0.930  0.020  1.080
 6N8  C7   H7    single    0.970  0.020  1.090
 6N8  N10  H10   single    0.860  0.020  1.020
 6N8  C15  H15   single    0.930  0.020  1.080
 6N8  C16  H16   single    0.930  0.020  1.080
 6N8  C14  H14   single    0.930  0.020  1.080
 6N8  C17  H17   single    0.930  0.020  1.080
 6N8  C8   H81C  single    0.970  0.020  1.090
 6N8  C8   H82C  single    0.970  0.020  1.090
 6N8  C9   H91C  single    0.970  0.020  1.090
 6N8  C9   H92C  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
 6N8  H1    C1   C6    120.30  3.000
 6N8  H1    C1   C2    120.24  3.000
 6N8  C6    C1   C2    119.46  3.000
 6N8  H21   C21  C22   120.30  3.000
 6N8  H21   C21  C20   120.30  3.000
 6N8  C22   C21  C20   119.40  3.000
 6N8  H2    C2   C3    119.72  3.000
 6N8  H2    C2   C1    120.06  3.000
 6N8  C3    C2   C1    120.23  3.000
 6N8  H6    C6   C5    119.72  3.000
 6N8  H6    C6   C1    120.19  3.000
 6N8  C5    C6   C1    120.10  3.000
 6N8  H20   C20  C19   119.80  3.000
 6N8  H20   C20  C21   120.16  3.000
 6N8  C19   C20  C21   120.03  3.000
 6N8  H22   C22  C23   119.61  3.000
 6N8  H22   C22  C21   120.03  3.000
 6N8  C23   C22  C21   120.36  3.000
 6N8  H3    C3   C4    119.99  3.000
 6N8  H3    C3   C2    119.20  3.000
 6N8  C4    C3   C2    120.80  3.000
 6N8  H5    C5   C4    119.53  3.000
 6N8  H5    C5   C6    119.56  3.000
 6N8  C4    C5   C6    120.91  3.000
 6N8  H19   C19  C18   119.24  3.000
 6N8  H19   C19  C20   119.64  3.000
 6N8  C18   C19  C20   121.12  3.000
 6N8  H23   C23  C18   120.39  3.000
 6N8  H23   C23  C22   118.87  3.000
 6N8  C18   C23  C22   120.74  3.000
 6N8  C7    C4   C5    120.69  3.000
 6N8  C7    C4   C3    120.79  3.000
 6N8  C5    C4   C3    118.51  3.000
 6N8  C7    C18  C23   123.13  3.000
 6N8  C7    C18  C19   118.50  3.000
 6N8  C23   C18  C19   118.35  3.000
 6N8  O12   C11  N10   125.00  3.000
 6N8  O12   C11  N13   120.14  3.000
 6N8  N10   C11  N13   114.85  3.000
 6N8  H15   C15  C14   125.68  3.000
 6N8  H15   C15  C16   126.88  3.000
 6N8  C14   C15  C16   107.44  3.000
 6N8  H16   C16  C17   125.54  3.000
 6N8  H16   C16  C15   127.01  3.000
 6N8  C17   C16  C15   107.45  3.000
 6N8  H14   C14  N13   121.22  3.000
 6N8  H14   C14  C15   130.65  3.000
 6N8  N13   C14  C15   108.12  3.000
 6N8  H17   C17  N13   122.30  3.000
 6N8  H17   C17  C16   129.61  3.000
 6N8  N13   C17  C16   108.03  3.000
 6N8  H82C  C8   H81C  106.93  3.000
 6N8  H82C  C8   C7    108.88  3.000
 6N8  H81C  C8   C7    110.90  3.000
 6N8  H82C  C8   C9    109.56  3.000
 6N8  H81C  C8   C9    109.11  3.000
 6N8  C7    C8   C9    111.35  3.000
 6N8  H92C  C9   H91C  106.97  3.000
 6N8  H92C  C9   N10   110.59  3.000
 6N8  H91C  C9   N10   108.51  3.000
 6N8  H92C  C9   C8    109.85  3.000
 6N8  H91C  C9   C8    110.29  3.000
 6N8  N10   C9   C8    110.55  3.000
 6N8  H7    C7   C8    107.16  3.000
 6N8  H7    C7   C18   106.57  3.000
 6N8  C8    C7   C18   113.91  3.000
 6N8  H7    C7   C4    107.18  3.000
 6N8  C8    C7   C4    111.26  3.000
 6N8  C18   C7   C4    110.37  3.000
 6N8  C17   N13  C14   108.97  3.000
 6N8  C17   N13  C11   128.17  3.000
 6N8  C14   N13  C11   122.86  3.000
 6N8  H10   N10  C9    116.77  3.000
 6N8  H10   N10  C11   119.41  3.000
 6N8  C9    N10  C11   122.11  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
 6N8  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 6N8  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 6N8  CONST_03  C18  C19  C20  C21    0.00   0.0  0
 6N8  CONST_04  C18  C23  C22  C21    0.00   0.0  0
 6N8  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 6N8  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 6N8  CONST_07  C3   C2   C1   C6     0.00   0.0  0
 6N8  CONST_08  C3   C4   C5   C6     0.00   0.0  0
 6N8  CONST_09  C23  C22  C21  C20    0.00   0.0  0
 6N8  CONST_10  C23  C18  C19  C20    0.00   0.0  0
 6N8  CONST_11  C19  C20  C21  C22    0.00   0.0  0
 6N8  CONST_12  C19  C18  C23  C22    0.00   0.0  0
 6N8  CONST_13  N13  C17  C16  C15    0.00   0.0  0
 6N8  CONST_14  C17  N13  C14  C15    0.00   0.0  0
 6N8  CONST_15  N13  C14  C15  C16    0.00   0.0  0
 6N8  CONST_16  C14  N13  C17  C16    0.00   0.0  0
 6N8  CONST_17  C17  C16  C15  C14    0.00   0.0  0
 6N8  CONST_18  C7   C4   C3   C2   180.00   0.0  0
 6N8  CONST_19  C7   C4   C5   C6   180.00   0.0  0
 6N8  CONST_20  C7   C18  C19  C20  180.00   0.0  0
 6N8  CONST_21  C7   C18  C23  C22  180.00   0.0  0
 6N8  CONST_22  C15  C14  N13  C11  180.00   0.0  0
 6N8  CONST_23  C16  C17  N13  C11  180.00   0.0  0
 6N8  CONST_24  H3   C3   C2   C1   180.00   0.0  0
 6N8  CONST_25  H5   C5   C6   C1   180.00   0.0  0
 6N8  CONST_26  H19  C19  C20  C21  180.00   0.0  0
 6N8  CONST_27  H23  C23  C22  C21  180.00   0.0  0
 6N8  CONST_28  H6   C6   C1   C2   180.00   0.0  0
 6N8  CONST_29  H2   C2   C1   C6   180.00   0.0  0
 6N8  CONST_30  H22  C22  C21  C20  180.00   0.0  0
 6N8  CONST_31  H20  C20  C21  C22  180.00   0.0  0
 6N8  CONST_32  H1   C1   C2   C3   180.00   0.0  0
 6N8  CONST_33  H21  C21  C20  C19  180.00   0.0  0
 6N8  CONST_34  H17  C17  C16  C15  180.00   0.0  0
 6N8  CONST_35  H14  C14  C15  C16  180.00   0.0  0
 6N8  CONST_36  H16  C16  C15  C14  180.00   0.0  0
 6N8  CONST_37  H15  C15  C16  C17  180.00   0.0  0
 6N8  CONST_42  N13  C11  N10  C9   180.00   0.0  0
 6N8  CONST_44  O12  C11  N10  C9     0.00   0.0  0
 6N8  Var_01    C18  C7   C4   C3   -59.62  30.0  2
 6N8  Var_02    C4   C7   C18  C19  -75.36  30.0  2
 6N8  Var_03    C9   C8   C7   C4    62.98  30.0  2
 6N8  Var_04    C8   C9   N10  C11  151.90  30.0  1
 6N8  Var_05    N10  C9   C8   C7   178.55  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
 6N8  plan-1  C1   0.020
 6N8  plan-1  C2   0.020
 6N8  plan-1  C6   0.020
 6N8  plan-1  C3   0.020
 6N8  plan-1  C5   0.020
 6N8  plan-1  C4   0.020
 6N8  plan-1  C7   0.020
 6N8  plan-1  H1   0.020
 6N8  plan-1  H2   0.020
 6N8  plan-1  H6   0.020
 6N8  plan-1  H3   0.020
 6N8  plan-1  H5   0.020
 6N8  plan-2  C21  0.020
 6N8  plan-2  C20  0.020
 6N8  plan-2  C22  0.020
 6N8  plan-2  C19  0.020
 6N8  plan-2  C23  0.020
 6N8  plan-2  C18  0.020
 6N8  plan-2  C7   0.020
 6N8  plan-2  H21  0.020
 6N8  plan-2  H20  0.020
 6N8  plan-2  H22  0.020
 6N8  plan-2  H19  0.020
 6N8  plan-2  H23  0.020
 6N8  plan-3  C11  0.020
 6N8  plan-3  C15  0.020
 6N8  plan-3  C16  0.020
 6N8  plan-3  C14  0.020
 6N8  plan-3  C17  0.020
 6N8  plan-3  C9   0.020
 6N8  plan-3  N13  0.020
 6N8  plan-3  N10  0.020
 6N8  plan-3  O12  0.020
 6N8  plan-3  H10  0.020
 6N8  plan-3  H16  0.020
 6N8  plan-3  H14  0.020
 6N8  plan-3  H17  0.020
 6N8  plan-3  H15  0.020

