# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 05:04:14 2022
#   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  28  14  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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   0.318  27.9976  -4.4737  -4.9220
 PQZ  C2   C  CR15   0  -0.434  26.7998  -3.8156  -4.9302
 PQZ  C3   C  CR5    0  -0.229  25.8232  -4.6633  -5.5275
 PQZ  C4   C  CR5    0   0.313  26.4778  -5.8325  -5.8712
 PQZ  C6   C  CH1    0  -0.249  29.6932  -6.3824  -6.9317
 PQZ  C7   C  CH2    0  -0.486  30.4571  -7.4969  -7.5754
 PQZ  C8   C  CH2    0  -0.486  29.3005  -6.8673  -8.2926
 PQZ  C9   C  CH3    0  -0.773  25.9638  -7.0858  -6.4900
 PQZ  C10  C  C      0   0.339  24.3769  -4.2900  -5.7044
 PQZ  N    N  NR5    0  -0.500  27.7920  -5.7044  -5.4996
 PQZ  C    C  CH3    0  -0.749  29.3144  -4.0400  -4.3791
 PQZ  O    O  O      0  -0.599  23.5946  -5.1364  -6.1938
 PQZ  O1   O  OC    -1  -0.604  24.0640  -3.1367  -5.3369
 PQZ  H1   H  HCR5   0   0.217  26.6333  -2.8239  -4.5383
 PQZ  H2   H  HCH2   0   0.264  28.3816  -7.6658  -5.8282
 PQZ  H3   H  HCH2   0   0.261  29.4652  -6.7281  -4.8315
 PQZ  H4   H  HCH1   0   0.262  30.1982  -5.4225  -6.9006
 PQZ  H5   H  HCH2   0   0.244  30.3227  -8.4976  -7.1819
 PQZ  H6   H  HCH2   0   0.251  31.4591  -7.2924  -7.9295
 PQZ  H7   H  HCH2   0   0.250  29.5071  -6.2289  -9.1416
 PQZ  H8   H  HCH2   0   0.249  28.3934  -7.4509  -8.3861
 PQZ  H9   H  HCH3   0   0.232  26.0876  -7.9500  -5.8319
 PQZ  H10  H  HCH3   0   0.268  24.9049  -6.9677  -6.6924
 PQZ  H11  H  HCH3   0   0.235  26.4657  -7.3266  -7.4289
 PQZ  H12  H  HCH3   0   0.240  30.0860  -3.9404  -5.1464
 PQZ  H13  H  HCH3   0   0.254  29.2040  -3.0656  -3.9056
 PQZ  H14  H  HCH3   0   0.239  29.7025  -4.7270  -3.6231
 PQZ  C5   C  CH2    0  -0.328  28.8395  -6.6810  -5.7254

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    1.500  0.020  1.500
 PQZ  C8   C6   single    1.497  0.020  1.497
 PQZ  C7   C6   single    1.497  0.020  1.497
 PQZ  C6   C5   single    1.508  0.020  1.508
 PQZ  C9   C4   single    1.489  0.020  1.489
 PQZ  O    C10  deloc     1.252  0.020  1.252
 PQZ  C4   N    aromatic  1.372  0.020  1.372
 PQZ  C4   C3   aromatic  1.383  0.020  1.383
 PQZ  C5   N    single    1.450  0.020  1.450
 PQZ  C10  C3   single    1.504  0.020  1.504
 PQZ  C10  O1   deloc     1.250  0.020  1.250
 PQZ  N    C1   aromatic  1.375  0.020  1.375
 PQZ  C3   C2   aromatic  1.424  0.020  1.424
 PQZ  C1   C2   aromatic  1.367  0.020  1.367
 PQZ  C1   C    single    1.489  0.020  1.489
 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

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    123.10  3.000
 PQZ  C    C1   C2   129.57  3.000
 PQZ  N    C1   C2   107.30  3.000
 PQZ  H1   C2   C3   126.40  3.000
 PQZ  H1   C2   C1   125.13  3.000
 PQZ  C3   C2   C1   108.47  3.000
 PQZ  C10  C3   C4   129.46  3.000
 PQZ  C10  C3   C2   124.12  3.000
 PQZ  C4   C3   C2   106.42  3.000
 PQZ  N    C4   C9   121.45  3.000
 PQZ  N    C4   C3   107.89  3.000
 PQZ  C9   C4   C3   130.63  3.000
 PQZ  H4   C6   C8   115.76  3.000
 PQZ  H4   C6   C7   115.69  3.000
 PQZ  C8   C6   C7    60.12  3.000
 PQZ  H4   C6   C5   114.57  3.000
 PQZ  C7   C6   C5   119.06  3.000
 PQZ  C8   C6   C5   120.97  3.000
 PQZ  H6   C7   H5   114.09  3.000
 PQZ  H6   C7   C8   118.58  3.000
 PQZ  H5   C7   C8   117.75  3.000
 PQZ  H6   C7   C6   118.20  3.000
 PQZ  H5   C7   C6   117.91  3.000
 PQZ  C8   C7   C6    59.95  3.000
 PQZ  H8   C8   H7   114.21  3.000
 PQZ  H8   C8   C7   117.47  3.000
 PQZ  H7   C8   C7   118.40  3.000
 PQZ  H8   C8   C6   118.23  3.000
 PQZ  H7   C8   C6   118.16  3.000
 PQZ  C7   C8   C6    59.93  3.000
 PQZ  H11  C9   H10  108.21  3.000
 PQZ  H11  C9   H9   106.94  3.000
 PQZ  H10  C9   H9   107.99  3.000
 PQZ  H11  C9   C4   112.61  3.000
 PQZ  H10  C9   C4   108.84  3.000
 PQZ  H9   C9   C4   112.09  3.000
 PQZ  O1   C10  O    125.60  3.000
 PQZ  O1   C10  C3   115.78  3.000
 PQZ  O    C10  C3   118.62  3.000
 PQZ  C5   N    C4   125.95  3.000
 PQZ  C5   N    C1   124.08  3.000
 PQZ  C4   N    C1   109.92  3.000
 PQZ  H14  C    H13  107.31  3.000
 PQZ  H14  C    H12  107.00  3.000
 PQZ  H13  C    H12  107.18  3.000
 PQZ  H14  C    C1   112.54  3.000
 PQZ  H13  C    C1   109.24  3.000
 PQZ  H12  C    C1   113.27  3.000
 PQZ  H3   C5   H2   106.18  3.000
 PQZ  H3   C5   N    108.39  3.000
 PQZ  H2   C5   N    108.63  3.000
 PQZ  H3   C5   C6   109.82  3.000
 PQZ  H2   C5   C6   109.94  3.000
 PQZ  N    C5   C6   113.60  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  Var_01    C6   C5   N   C1    -78.59  30.0  2
 PQZ  Var_02    C7   C8   C6  C5   -107.96  30.0  1
 PQZ  Var_03    N    C5   C6  C7   -158.04  30.0  3
 PQZ  Var_04    H5   C7   C8  C6    107.86  30.0  1
 PQZ  Var_05    O    C10  C3  C2   -177.12  30.0  2
 PQZ  Var_06    H12  C    C1  C2   -116.79  30.0  2
 PQZ  Var_07    H9   C9   C4  C3   -117.73  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

