# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:00:41 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: 1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C(O)=O)c(C)n1CC2CC2
#
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
 PQZ  PQZ  '1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid'  ligand  29  14  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PQZ
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
 PQZ  C1   C  CR5   0   0.334  27.9924  -4.4612  -4.9161
 PQZ  C2   C  CR15  0  -0.408  26.8019  -3.7993  -4.9200
 PQZ  C3   C  CR5   0  -0.200  25.8359  -4.6567  -5.5246
 PQZ  C4   C  CR5   0   0.375  26.4876  -5.8318  -5.8742
 PQZ  C6   C  CH1   0  -0.249  29.6715  -6.3606  -6.9450
 PQZ  C7   C  CH2   0  -0.487  30.4504  -7.4634  -7.5905
 PQZ  C8   C  CH2   0  -0.486  29.2732  -6.8633  -8.2982
 PQZ  C9   C  CH3   0  -0.770  25.9727  -7.0833  -6.4927
 PQZ  C10  C  C     0   0.455  24.4289  -4.3544  -5.7219
 PQZ  N    N  NR5   0  -0.501  27.7855  -5.6942  -5.4998
 PQZ  C    C  CH3   0  -0.749  29.3111  -4.0337  -4.3766
 PQZ  O    O  O     0  -0.464  23.5988  -5.0818  -6.2288
 PQZ  O1   O  OH1   0  -0.606  24.1105  -3.1373  -5.2719
 PQZ  H1   H  HCR5  0   0.246  26.6365  -2.8101  -4.5237
 PQZ  H2   H  HCH2  0   0.273  28.3961  -7.6569  -5.8048
 PQZ  H3   H  HCH2  0   0.275  29.4763  -6.6857  -4.8359
 PQZ  H4   H  HCH1  0   0.266  30.1578  -5.3908  -6.9292
 PQZ  H5   H  HCH2  0   0.249  30.3386  -8.4639  -7.1899
 PQZ  H6   H  HCH2  0   0.256  31.4447  -7.2403  -7.9545
 PQZ  H7   H  HCH2  0   0.255  29.4555  -6.2228  -9.1513
 PQZ  H8   H  HCH2  0   0.249  28.3804  -7.4697  -8.3850
 PQZ  H9   H  HCH3  0   0.255  26.0823  -7.9341  -5.8166
 PQZ  H10  H  HCH3  0   0.278  24.9193  -6.9818  -6.7286
 PQZ  H11  H  HCH3  0   0.254  26.4972  -7.3326  -7.4153
 PQZ  H12  H  HCH3  0   0.248  30.0849  -3.9622  -5.1440
 PQZ  H13  H  HCH3  0   0.264  29.2121  -3.0484  -3.9246
 PQZ  H14  H  HCH3  0   0.249  29.6820  -4.7103  -3.6037
 PQZ  H15  H  HOH1  0   0.478  23.1662  -2.9805  -5.4159
 PQZ  C5   C  CH2   0  -0.338  28.8433  -6.6655  -5.7244

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
 PQZ  C8   C7   single    1.499  0.020  1.499
 PQZ  C8   C6   single    1.497  0.020  1.497
 PQZ  C7   C6   single    1.496  0.020  1.496
 PQZ  C6   C5   single    1.506  0.020  1.506
 PQZ  C9   C4   single    1.488  0.020  1.488
 PQZ  O    C10  double    1.215  0.020  1.215
 PQZ  C4   N    aromatic  1.358  0.020  1.358
 PQZ  C4   C3   aromatic  1.388  0.020  1.388
 PQZ  C5   N    single    1.454  0.020  1.454
 PQZ  C10  C3   single    1.453  0.020  1.453
 PQZ  C10  O1   single    1.336  0.020  1.336
 PQZ  N    C1   aromatic  1.380  0.020  1.380
 PQZ  C3   C2   aromatic  1.426  0.020  1.426
 PQZ  C1   C2   aromatic  1.362  0.020  1.362
 PQZ  C1   C    single    1.488  0.020  1.488
 PQZ  C2   H1   single    0.930  0.020  1.080
 PQZ  C5   H2   single    0.970  0.020  1.090
 PQZ  C5   H3   single    0.970  0.020  1.090
 PQZ  C6   H4   single    0.970  0.020  1.090
 PQZ  C7   H5   single    0.970  0.020  1.090
 PQZ  C7   H6   single    0.970  0.020  1.090
 PQZ  C8   H7   single    0.970  0.020  1.090
 PQZ  C8   H8   single    0.970  0.020  1.090
 PQZ  C9   H9   single    0.970  0.020  1.090
 PQZ  C9   H10  single    0.970  0.020  1.090
 PQZ  C9   H11  single    0.970  0.020  1.090
 PQZ  C    H12  single    0.970  0.020  1.090
 PQZ  C    H13  single    0.970  0.020  1.090
 PQZ  C    H14  single    0.970  0.020  1.090
 PQZ  O1   H15  single    0.850  0.020  0.980

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
 PQZ  C    C1   N    122.90  3.000
 PQZ  C    C1   C2   129.51  3.000
 PQZ  N    C1   C2   107.57  3.000
 PQZ  H1   C2   C3   127.11  3.000
 PQZ  H1   C2   C1   125.36  3.000
 PQZ  C3   C2   C1   107.52  3.000
 PQZ  C10  C3   C4   126.62  3.000
 PQZ  C10  C3   C2   126.06  3.000
 PQZ  C4   C3   C2   107.32  3.000
 PQZ  N    C4   C9   122.05  3.000
 PQZ  N    C4   C3   107.06  3.000
 PQZ  C9   C4   C3   130.85  3.000
 PQZ  H4   C6   C8   115.63  3.000
 PQZ  H4   C6   C7   115.58  3.000
 PQZ  C8   C6   C7    60.08  3.000
 PQZ  H4   C6   C5   114.55  3.000
 PQZ  C7   C6   C5   119.12  3.000
 PQZ  C8   C6   C5   121.20  3.000
 PQZ  H6   C7   H5   114.18  3.000
 PQZ  H6   C7   C8   118.71  3.000
 PQZ  H5   C7   C8   117.59  3.000
 PQZ  H6   C7   C6   118.13  3.000
 PQZ  H5   C7   C6   117.85  3.000
 PQZ  C8   C7   C6    59.99  3.000
 PQZ  H8   C8   H7   114.03  3.000
 PQZ  H8   C8   C7   117.47  3.000
 PQZ  H7   C8   C7   118.48  3.000
 PQZ  H8   C8   C6   118.67  3.000
 PQZ  H7   C8   C6   117.95  3.000
 PQZ  C7   C8   C6    59.93  3.000
 PQZ  H11  C9   H10  107.74  3.000
 PQZ  H11  C9   H9   107.30  3.000
 PQZ  H10  C9   H9   107.77  3.000
 PQZ  H11  C9   C4   112.19  3.000
 PQZ  H10  C9   C4   110.36  3.000
 PQZ  H9   C9   C4   111.29  3.000
 PQZ  O1   C10  O    121.55  3.000
 PQZ  O1   C10  C3   112.00  3.000
 PQZ  O    C10  C3   126.45  3.000
 PQZ  C5   N    C4   125.82  3.000
 PQZ  C5   N    C1   123.60  3.000
 PQZ  C4   N    C1   110.52  3.000
 PQZ  H14  C    H13  107.33  3.000
 PQZ  H14  C    H12  107.29  3.000
 PQZ  H13  C    H12  107.28  3.000
 PQZ  H14  C    C1   112.31  3.000
 PQZ  H13  C    C1   109.28  3.000
 PQZ  H12  C    C1   113.08  3.000
 PQZ  H15  O1   C10  109.26  3.000
 PQZ  H3   C5   H2   106.32  3.000
 PQZ  H3   C5   N    107.98  3.000
 PQZ  H2   C5   N    108.69  3.000
 PQZ  H3   C5   C6   110.16  3.000
 PQZ  H2   C5   C6   110.47  3.000
 PQZ  N    C5   C6   112.96  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
 PQZ  CONST_01  C3   C4   N    C1      0.00   0.0  0
 PQZ  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 PQZ  CONST_03  N    C4   C3   C2      0.00   0.0  0
 PQZ  CONST_04  C4   N    C1   C2      0.00   0.0  0
 PQZ  CONST_05  N    C1   C2   C3      0.00   0.0  0
 PQZ  CONST_06  C9   C4   N    C1    180.00   0.0  0
 PQZ  CONST_07  C10  C3   C2   C1    180.00   0.0  0
 PQZ  CONST_08  C9   C4   C3   C2    180.00   0.0  0
 PQZ  CONST_09  C5   N    C1   C2    180.00   0.0  0
 PQZ  CONST_10  C5   N    C4   C3    180.00   0.0  0
 PQZ  CONST_11  C    C1   C2   C3    180.00   0.0  0
 PQZ  CONST_12  C    C1   N    C4    180.00   0.0  0
 PQZ  CONST_13  N    C4   C3   C10   180.00   0.0  0
 PQZ  CONST_14  H1   C2   C3   C4    180.00   0.0  0
 PQZ  CONST_15  H15  O1   C10  C3    180.00   0.0  0
 PQZ  Var_01    C6   C5   N    C1    -79.75  30.0  3
 PQZ  Var_02    C7   C8   C6   C5   -107.93  30.0  1
 PQZ  Var_03    N    C5   C6   C7   -158.42  30.0  3
 PQZ  Var_04    H5   C7   C8   C6    107.88  30.0  1
 PQZ  Var_05    O    C10  C3   C2   -179.55  30.0  2
 PQZ  Var_06    H12  C    C1   C2   -118.25  30.0  2
 PQZ  Var_07    H9   C9   C4   C3   -116.37  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PQZ  chir_01  C6  C8  C7  C5  both

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
 PQZ  plan-1  C1   0.020
 PQZ  plan-1  C2   0.020
 PQZ  plan-1  C3   0.020
 PQZ  plan-1  C4   0.020
 PQZ  plan-1  C9   0.020
 PQZ  plan-1  C10  0.020
 PQZ  plan-1  N    0.020
 PQZ  plan-1  C    0.020
 PQZ  plan-1  H1   0.020
 PQZ  plan-1  C5   0.020
 PQZ  plan-2  C3   0.020
 PQZ  plan-2  C10  0.020
 PQZ  plan-2  O    0.020
 PQZ  plan-2  O1   0.020
 PQZ  plan-2  H15  0.020

