# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 20:49:10 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccn1Cc2ccccc2Cl
#
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
 76Y  76Y  1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide  ligand  27  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_76Y
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
 76Y  C1   C   C     0   0.461  -2.9377  -0.8359   0.4715
 76Y  C2   C   CR5   0   0.208  -2.1598   0.1054  -0.3528
 76Y  C3   C   CR15  0  -0.341  -2.5614   0.5750  -1.5855
 76Y  C4   C   CR15  0  -0.364  -1.5980   1.5025  -2.0209
 76Y  C5   C   CR15  0  -0.029  -0.6276   1.5549  -1.0491
 76Y  C11  C   CR16  0  -0.201   3.2489  -0.5309  -0.4237
 76Y  C12  C   CR6   0  -0.087   1.9065  -0.5386  -0.0839
 76Y  CL   CL  CL    0  -0.118   0.8986  -1.8122  -0.6897
 76Y  C10  C   CR16  0  -0.271   4.0658   0.4829   0.0611
 76Y  C9   C   CR16  0  -0.232   3.5381   1.4738   0.8741
 76Y  C8   C   CR16  0  -0.307   2.1889   1.4506   1.1987
 76Y  C7   C   CR6   0   0.159   1.3501   0.4470   0.7292
 76Y  N2   N   NR5   0  -0.468  -0.9679   0.7155  -0.0384
 76Y  O    O   O     0  -0.482  -3.6779  -1.6513  -0.0632
 76Y  N1   N   NH2   0  -0.812  -2.8140  -0.7450   1.8124
 76Y  H1   H   HCR5  0   0.254  -3.4709   0.2924  -2.0918
 76Y  H2   H   HCR5  0   0.249  -1.6036   2.0691  -2.9382
 76Y  H3   H   HCR5  0   0.287   0.2879   2.1233  -1.0179
 76Y  H4   H   HCH2  0   0.289  -0.3712  -0.5389   1.5057
 76Y  H5   H   HCH2  0   0.289  -0.2807   1.1736   1.8892
 76Y  H6   H   HCR6  0   0.283   3.6564  -1.3076  -1.0565
 76Y  H7   H   HCR6  0   0.271   5.1150   0.4909  -0.2025
 76Y  H8   H   HCR6  0   0.267   4.1714   2.2640   1.2544
 76Y  H9   H   HCR6  0   0.268   1.7718   2.2278   1.8273
 76Y  H10  H   HNH2  0   0.405  -3.4152  -1.3173   2.3844
 76Y  H11  H   HNH2  0   0.415  -2.4543   0.0841   2.2540
 76Y  C6   C   CH2   0  -0.393  -0.1039   0.4366   1.1033

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
 76Y  C4   C3   aromatic  1.406  0.020  1.406
 76Y  C4   C5   aromatic  1.374  0.020  1.374
 76Y  C3   C2   aromatic  1.379  0.020  1.379
 76Y  C5   N2   aromatic  1.357  0.020  1.357
 76Y  C2   N2   aromatic  1.375  0.020  1.375
 76Y  C2   C1   single    1.473  0.020  1.473
 76Y  N1   C1   single    1.350  0.020  1.350
 76Y  N2   C6   single    1.459  0.020  1.459
 76Y  C1   O    double    1.224  0.020  1.224
 76Y  C8   C9   aromatic  1.388  0.020  1.388
 76Y  C8   C7   aromatic  1.390  0.020  1.390
 76Y  C6   C7   single    1.501  0.020  1.501
 76Y  C9   C10  aromatic  1.386  0.020  1.386
 76Y  C7   C12  aromatic  1.394  0.020  1.394
 76Y  C10  C11  aromatic  1.389  0.020  1.389
 76Y  C12  C11  aromatic  1.385  0.020  1.385
 76Y  C12  CL   single    1.733  0.020  1.733
 76Y  C3   H1   single    0.930  0.020  1.080
 76Y  C4   H2   single    0.930  0.020  1.080
 76Y  C5   H3   single    0.930  0.020  1.080
 76Y  C6   H4   single    0.970  0.020  1.090
 76Y  C6   H5   single    0.970  0.020  1.090
 76Y  C11  H6   single    0.930  0.020  1.080
 76Y  C10  H7   single    0.930  0.020  1.080
 76Y  C9   H8   single    0.930  0.020  1.080
 76Y  C8   H9   single    0.930  0.020  1.080
 76Y  N1   H10  single    0.890  0.020  1.040
 76Y  N1   H11  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
 76Y  N1   C1   O    122.29  3.000
 76Y  O    C1   C2   120.03  3.000
 76Y  N1   C1   C2   117.67  3.000
 76Y  N2   C2   C3   107.80  3.000
 76Y  N2   C2   C1   127.81  3.000
 76Y  C3   C2   C1   124.33  3.000
 76Y  H1   C3   C4   127.23  3.000
 76Y  H1   C3   C2   125.18  3.000
 76Y  C4   C3   C2   107.57  3.000
 76Y  H2   C4   C5   125.82  3.000
 76Y  H2   C4   C3   127.33  3.000
 76Y  C5   C4   C3   106.85  3.000
 76Y  H3   C5   N2   121.17  3.000
 76Y  H3   C5   C4   129.80  3.000
 76Y  N2   C5   C4   109.02  3.000
 76Y  H6   C11  C10  120.44  3.000
 76Y  H6   C11  C12  120.31  3.000
 76Y  C10  C11  C12  119.24  3.000
 76Y  C7   C12  CL   119.43  3.000
 76Y  CL   C12  C11  118.82  3.000
 76Y  C7   C12  C11  121.75  3.000
 76Y  H7   C10  C9   120.45  3.000
 76Y  H7   C10  C11  119.39  3.000
 76Y  C9   C10  C11  120.17  3.000
 76Y  H8   C9   C8   119.95  3.000
 76Y  H8   C9   C10  120.37  3.000
 76Y  C8   C9   C10  119.69  3.000
 76Y  H9   C8   C7   118.81  3.000
 76Y  H9   C8   C9   119.87  3.000
 76Y  C7   C8   C9   121.32  3.000
 76Y  C8   C7   C12  117.83  3.000
 76Y  C12  C7   C6   121.81  3.000
 76Y  C8   C7   C6   120.35  3.000
 76Y  C6   N2   C5   123.54  3.000
 76Y  C6   N2   C2   127.40  3.000
 76Y  C5   N2   C2   108.75  3.000
 76Y  H11  N1   H10  115.60  3.000
 76Y  H11  N1   C1   121.63  3.000
 76Y  H10  N1   C1   118.08  3.000
 76Y  H5   C6   H4   107.40  3.000
 76Y  H5   C6   N2   109.78  3.000
 76Y  H4   C6   N2   108.38  3.000
 76Y  H5   C6   C7   109.36  3.000
 76Y  H4   C6   C7   109.64  3.000
 76Y  N2   C6   C7   112.17  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
 76Y  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 76Y  CONST_02  C4   C5   N2   C2      0.00   0.0  0
 76Y  CONST_03  N2   C5   C4   C3      0.00   0.0  0
 76Y  CONST_04  C5   N2   C2   C3      0.00   0.0  0
 76Y  CONST_05  N2   C2   C3   C4      0.00   0.0  0
 76Y  CONST_06  C8   C9   C10  C11     0.00   0.0  0
 76Y  CONST_07  C8   C7   C12  C11     0.00   0.0  0
 76Y  CONST_08  C9   C8   C7   C12     0.00   0.0  0
 76Y  CONST_09  C9   C10  C11  C12     0.00   0.0  0
 76Y  CONST_10  C7   C8   C9   C10     0.00   0.0  0
 76Y  CONST_11  C7   C12  C11  C10     0.00   0.0  0
 76Y  CONST_12  C4   C3   C2   C1    180.00   0.0  0
 76Y  CONST_13  C5   N2   C2   C1    180.00   0.0  0
 76Y  CONST_14  C6   N2   C2   C3    180.00   0.0  0
 76Y  CONST_15  C6   N2   C5   C4    180.00   0.0  0
 76Y  CONST_16  C9   C8   C7   C6    180.00   0.0  0
 76Y  CONST_17  C11  C12  C7   C6    180.00   0.0  0
 76Y  CONST_18  C8   C7   C12  CL    180.00   0.0  0
 76Y  CONST_19  C10  C11  C12  CL    180.00   0.0  0
 76Y  CONST_20  H2   C4   C3   C2    180.00   0.0  0
 76Y  CONST_21  H3   C5   N2   C2    180.00   0.0  0
 76Y  CONST_22  H1   C3   C4   C5    180.00   0.0  0
 76Y  CONST_23  H8   C9   C10  C11   180.00   0.0  0
 76Y  CONST_24  H9   C8   C7   C12   180.00   0.0  0
 76Y  CONST_25  H7   C10  C11  C12   180.00   0.0  0
 76Y  CONST_26  H6   C11  C10  C9    180.00   0.0  0
 76Y  CONST_27  H10  N1   C1   C2    180.00   0.0  0
 76Y  Var_01    C7   C6   N2   C2    139.11  30.0  2
 76Y  Var_02    N2   C6   C7   C12   -68.86  30.0  2
 76Y  Var_03    N1   C1   C2   C3   -149.48  30.0  2

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
 76Y  plan-1  C1   0.020
 76Y  plan-1  C2   0.020
 76Y  plan-1  C3   0.020
 76Y  plan-1  C4   0.020
 76Y  plan-1  C5   0.020
 76Y  plan-1  N2   0.020
 76Y  plan-1  H1   0.020
 76Y  plan-1  H2   0.020
 76Y  plan-1  H3   0.020
 76Y  plan-1  C6   0.020
 76Y  plan-2  C11  0.020
 76Y  plan-2  C12  0.020
 76Y  plan-2  CL   0.020
 76Y  plan-2  C10  0.020
 76Y  plan-2  C9   0.020
 76Y  plan-2  C8   0.020
 76Y  plan-2  C7   0.020
 76Y  plan-2  H6   0.020
 76Y  plan-2  H7   0.020
 76Y  plan-2  H8   0.020
 76Y  plan-2  H9   0.020
 76Y  plan-2  C6   0.020
 76Y  plan-3  C1   0.020
 76Y  plan-3  C2   0.020
 76Y  plan-3  O    0.020
 76Y  plan-3  N1   0.020
 76Y  plan-3  H10  0.020
 76Y  plan-3  H11  0.020

