# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 01:01:52 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c([nH]c(C)c1C(C)=O)C(=O)NC
#
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
 L46  L46  4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide  ligand  31  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L46
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
 L46  C4   C  CR5   0  -0.184  -1.3169   0.0076  -0.4034
 L46  C3   C  CR5   0   0.080  -0.1185   0.7982  -0.4155
 L46  C7   C  CR5   0   0.148   0.9346  -0.0865  -0.3771
 L46  C5   C  CR5   0   0.357  -0.9282  -1.3366  -0.3756
 L46  C27  C  C     0   0.309  -2.6825   0.5278  -0.4371
 L46  C8   C  C     0   0.499   2.3879   0.1543  -0.3371
 L46  C26  C  CH3   0  -0.759  -1.6790  -2.6230  -0.3976
 L46  C29  C  CH3   0  -0.795  -3.8388  -0.4417  -0.4386
 L46  C1   C  CH3   0  -0.662  -0.2101   2.8595   1.0203
 L46  C2   C  CH2   0  -0.518  -0.0089   2.2912  -0.3837
 L46  N6   N  NR15  0  -0.682   0.4097  -1.3587  -0.3454
 L46  N10  N  NH1   0  -0.641   3.1257  -0.8202   0.2299
 L46  O28  O  O     0  -0.425  -2.9076   1.7270  -0.4653
 L46  O9   O  O     0  -0.489   2.8986   1.1654  -0.8057
 L46  C6   C  CH3   0  -0.513   4.5634  -0.7254   0.3264
 L46  H1   H  HCH3  0   0.263  -2.2955  -2.7159  -1.2911
 L46  H2   H  HCH3  0   0.271  -0.9902  -3.4665  -0.3818
 L46  H3   H  HCH3  0   0.264  -2.3392  -2.7207   0.4637
 L46  H4   H  HCH3  0   0.258  -3.8084  -1.0959  -1.3107
 L46  H5   H  HCH3  0   0.258  -3.8266  -1.0778   0.4471
 L46  H6   H  HCH3  0   0.266  -4.7782   0.1073  -0.4544
 L46  H7   H  HCH3  0   0.218   0.5398   2.4695   1.7098
 L46  H8   H  HCH3  0   0.225  -0.1202   3.9467   1.0124
 L46  H9   H  HCH3  0   0.226  -1.1933   2.6088   1.4164
 L46  H10  H  HCH2  0   0.243   0.9727   2.5841  -0.7490
 L46  H11  H  HCH2  0   0.236  -0.7401   2.7289  -1.0611
 L46  H12  H  HNR5  0   0.415   0.9488  -2.2090  -0.4082
 L46  H13  H  HNH1  0   0.403   2.6755  -1.5292   0.7840
 L46  H14  H  HCH3  0   0.242   5.0064  -0.5177  -0.6462
 L46  H15  H  HCH3  0   0.236   4.8818   0.0544   1.0210
 L46  H16  H  HCH3  0   0.251   4.9471  -1.6782   0.6801

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
 L46  C1   C2   single    1.528  0.020  1.528
 L46  C2   C3   single    1.497  0.020  1.497
 L46  O9   C8   double    1.226  0.020  1.226
 L46  C29  C27  single    1.509  0.020  1.509
 L46  C3   C4   aromatic  1.436  0.020  1.436
 L46  C3   C7   aromatic  1.376  0.020  1.376
 L46  C27  O28  double    1.221  0.020  1.221
 L46  C27  C4   single    1.462  0.020  1.462
 L46  C4   C5   aromatic  1.400  0.020  1.400
 L46  C8   C7   single    1.474  0.020  1.474
 L46  C8   N10  single    1.347  0.020  1.347
 L46  C7   N6   aromatic  1.377  0.020  1.377
 L46  C5   N6   aromatic  1.339  0.020  1.339
 L46  C5   C26  single    1.490  0.020  1.490
 L46  C6   N10  single    1.444  0.020  1.444
 L46  C26  H1   single    0.970  0.020  1.090
 L46  C26  H2   single    0.970  0.020  1.090
 L46  C26  H3   single    0.970  0.020  1.090
 L46  C29  H4   single    0.970  0.020  1.090
 L46  C29  H5   single    0.970  0.020  1.090
 L46  C29  H6   single    0.970  0.020  1.090
 L46  C1   H7   single    0.970  0.020  1.090
 L46  C1   H8   single    0.970  0.020  1.090
 L46  C1   H9   single    0.970  0.020  1.090
 L46  C2   H10  single    0.970  0.020  1.090
 L46  C2   H11  single    0.970  0.020  1.090
 L46  N6   H12  single    0.860  0.020  1.020
 L46  N10  H13  single    0.860  0.020  1.020
 L46  C6   H14  single    0.970  0.020  1.090
 L46  C6   H15  single    0.970  0.020  1.090
 L46  C6   H16  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
 L46  C27  C4   C5   126.99  3.000
 L46  C5   C4   C3   107.30  3.000
 L46  C27  C4   C3   125.70  3.000
 L46  C2   C3   C7   125.77  3.000
 L46  C7   C3   C4   106.53  3.000
 L46  C2   C3   C4   127.59  3.000
 L46  N6   C7   C8   121.76  3.000
 L46  N6   C7   C3   107.64  3.000
 L46  C8   C7   C3   130.58  3.000
 L46  N6   C5   C26  119.34  3.000
 L46  C26  C5   C4   133.57  3.000
 L46  N6   C5   C4   107.09  3.000
 L46  O28  C27  C29  119.34  3.000
 L46  O28  C27  C4   121.50  3.000
 L46  C29  C27  C4   119.16  3.000
 L46  O9   C8   N10  121.96  3.000
 L46  N10  C8   C7   115.67  3.000
 L46  O9   C8   C7   122.36  3.000
 L46  H3   C26  H2   107.60  3.000
 L46  H3   C26  H1   107.32  3.000
 L46  H2   C26  H1   107.69  3.000
 L46  H3   C26  C5   111.79  3.000
 L46  H2   C26  C5   110.48  3.000
 L46  H1   C26  C5   111.77  3.000
 L46  H6   C29  H5   108.41  3.000
 L46  H6   C29  H4   108.37  3.000
 L46  H5   C29  H4   107.41  3.000
 L46  H6   C29  C27  109.72  3.000
 L46  H5   C29  C27  111.43  3.000
 L46  H4   C29  C27  111.39  3.000
 L46  H9   C1   H8   107.84  3.000
 L46  H9   C1   H7   107.96  3.000
 L46  H8   C1   H7   107.71  3.000
 L46  H9   C1   C2   111.55  3.000
 L46  H8   C1   C2   110.68  3.000
 L46  H7   C1   C2   110.94  3.000
 L46  H11  C2   H10  106.79  3.000
 L46  H11  C2   C1   109.50  3.000
 L46  H10  C2   C1   109.11  3.000
 L46  H11  C2   C3   109.79  3.000
 L46  H10  C2   C3   109.11  3.000
 L46  C1   C2   C3   112.38  3.000
 L46  H12  N6   C5   123.13  3.000
 L46  H12  N6   C7   125.02  3.000
 L46  C5   N6   C7   111.43  3.000
 L46  H13  N10  C6   117.06  3.000
 L46  H13  N10  C8   119.76  3.000
 L46  C6   N10  C8   121.72  3.000
 L46  H16  C6   H15  108.44  3.000
 L46  H16  C6   H14  108.33  3.000
 L46  H15  C6   H14  108.26  3.000
 L46  H16  C6   N10  108.41  3.000
 L46  H15  C6   N10  112.32  3.000
 L46  H14  C6   N10  110.98  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
 L46  CONST_01  N6   C7   C3   C4     0.00   0.0  0
 L46  CONST_02  C7   N6   C5   C4     0.00   0.0  0
 L46  CONST_03  N6   C5   C4   C3     0.00   0.0  0
 L46  CONST_04  C5   N6   C7   C3     0.00   0.0  0
 L46  CONST_05  C5   C4   C3   C7     0.00   0.0  0
 L46  CONST_06  C8   C7   C3   C4   180.00   0.0  0
 L46  CONST_07  C26  C5   C4   C3   180.00   0.0  0
 L46  CONST_08  C27  C4   C3   C7   180.00   0.0  0
 L46  CONST_09  C26  C5   N6   C7   180.00   0.0  0
 L46  CONST_10  C2   C3   C4   C5   180.00   0.0  0
 L46  CONST_11  C8   C7   N6   C5   180.00   0.0  0
 L46  CONST_12  N6   C5   C4   C27  180.00   0.0  0
 L46  CONST_13  N6   C7   C3   C2   180.00   0.0  0
 L46  CONST_14  H12  N6   C5   C4   180.00   0.0  0
 L46  CONST_15  C6   N10  C8   C7   180.00   0.0  0
 L46  CONST_16  H13  N10  C8   C7     0.00   0.0  0
 L46  CONST_17  C6   N10  C8   O9     0.00   0.0  0
 L46  Var_01    C1   C2   C3   C4    78.58  30.0  2
 L46  Var_02    C29  C27  C4   C3   179.12  30.0  2
 L46  Var_03    O9   C8   C7   C3   -27.26  30.0  2
 L46  Var_04    H1   C26  C5   C4    58.94  30.0  2
 L46  Var_05    H4   C29  C27  C4   -60.62  30.0  3
 L46  Var_06    H7   C1   C2   C3    60.23  30.0  3
 L46  Var_07    H14  C6   N10  C8   -52.88  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
 L46  plan-1  C4   0.020
 L46  plan-1  C3   0.020
 L46  plan-1  C7   0.020
 L46  plan-1  C5   0.020
 L46  plan-1  C27  0.020
 L46  plan-1  C8   0.020
 L46  plan-1  C26  0.020
 L46  plan-1  C2   0.020
 L46  plan-1  N6   0.020
 L46  plan-1  H12  0.020
 L46  plan-2  C7   0.020
 L46  plan-2  C8   0.020
 L46  plan-2  N10  0.020
 L46  plan-2  O9   0.020
 L46  plan-2  C6   0.020
 L46  plan-2  H13  0.020
 L46  plan-3  C4   0.020
 L46  plan-3  C27  0.020
 L46  plan-3  C29  0.020
 L46  plan-3  O28  0.020

