# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:26:47 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(CC(O)=O)ccc1C(=O)c2ccc(C)cc2
#
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
 TLT  TLT  '[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid'  ligand  33  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TLT
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
 TLT  N     N  NR5    0  -0.498  -1.5733   0.7883  -0.2724
 TLT  C1    C  CR5    0   0.409  -2.3913  -0.0820  -0.9048
 TLT  O1    O  O      0  -0.433   0.8271   2.3055   0.3745
 TLT  C2    C  CR5    0   0.208  -0.2614   0.3754  -0.4168
 TLT  O2    O  OC    -1  -0.614  -5.8041  -0.4526   0.3666
 TLT  C3    C  CR15   0  -0.396  -1.6080  -1.0653  -1.4929
 TLT  O3    O  O      0  -0.590  -3.8236  -0.7411   1.3542
 TLT  C4    C  CR15   0  -0.343  -0.2775  -0.7855  -1.1815
 TLT  C5    C  CH2    0  -0.740  -3.8705   0.0200  -0.9151
 TLT  C6    C  C      0   0.297   0.8851   1.1286   0.0382
 TLT  C7    C  CH3    0  -0.518  -2.0264   1.9220   0.5078
 TLT  C8    C  CR6    0  -0.042   2.2015   0.4272   0.0591
 TLT  C9    C  CR16   0  -0.264   3.3430   1.1285  -0.3253
 TLT  C10   C  CR16   0  -0.271   2.3444  -0.8800   0.5213
 TLT  C11   C  CR6    0   0.096   4.7383  -0.7834   0.1762
 TLT  C12   C  CR16   0  -0.293   4.5887   0.5244  -0.2832
 TLT  C13   C  CR16   0  -0.284   3.5968  -1.4708   0.5838
 TLT  C14   C  C      0   0.434  -4.5600  -0.4382   0.4001
 TLT  C15   C  CH3    0  -0.722   6.0905  -1.4268   0.2589
 TLT  H3    H  HCR5   0   0.248  -1.9831  -1.8897  -2.0792
 TLT  H4    H  HCR5   0   0.263   0.5905  -1.3384  -1.5038
 TLT  H5    H  HCH2   0   0.260  -4.1987   1.0391  -1.1440
 TLT  H5A   H  HCH2   0   0.268  -4.2477  -0.5947  -1.7357
 TLT  H7    H  HCH3   0   0.251  -1.6071   1.8905   1.5102
 TLT  H7A   H  HCH3   0   0.248  -1.7453   2.8609   0.0385
 TLT  H7B   H  HCH3   0   0.258  -3.1059   1.8852   0.5974
 TLT  H9    H  HCR6   0   0.256   3.2561   2.1478  -0.6798
 TLT  H10   H  HCR6   0   0.265   1.4780  -1.4353   0.8561
 TLT  H12   H  HCR6   0   0.251   5.4609   1.0786  -0.6095
 TLT  H13   H  HCR6   0   0.252   3.6874  -2.4842   0.9568
 TLT  H15   H  HCH3   0   0.252   6.4784  -1.3819   1.2787
 TLT  H15A  H  HCH3   0   0.247   6.0495  -2.4788  -0.0227
 TLT  H15B  H  HCH3   0   0.246   6.8122  -0.9295  -0.3876

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
 TLT  N    C1    aromatic  1.351  0.020  1.351
 TLT  N    C2    aromatic  1.383  0.020  1.383
 TLT  N    C7    single    1.449  0.020  1.449
 TLT  C1   C3    aromatic  1.388  0.020  1.388
 TLT  C1   C5    single    1.483  0.020  1.483
 TLT  O1   C6    double    1.225  0.020  1.225
 TLT  C2   C4    aromatic  1.390  0.020  1.390
 TLT  C2   C6    single    1.445  0.020  1.445
 TLT  O2   C14   deloc     1.245  0.020  1.245
 TLT  C3   C4    aromatic  1.395  0.020  1.395
 TLT  O3   C14   deloc     1.243  0.020  1.243
 TLT  C5   C14   single    1.554  0.020  1.554
 TLT  C6   C8    single    1.492  0.020  1.492
 TLT  C8   C9    aromatic  1.394  0.020  1.394
 TLT  C8   C10   aromatic  1.394  0.020  1.394
 TLT  C9   C12   aromatic  1.385  0.020  1.385
 TLT  C10  C13   aromatic  1.386  0.020  1.386
 TLT  C11  C12   aromatic  1.394  0.020  1.394
 TLT  C11  C13   aromatic  1.393  0.020  1.393
 TLT  C11  C15   single    1.500  0.020  1.500
 TLT  C3   H3    single    0.930  0.020  1.080
 TLT  C4   H4    single    0.930  0.020  1.080
 TLT  C5   H5    single    0.970  0.020  1.090
 TLT  C5   H5A   single    0.970  0.020  1.090
 TLT  C7   H7    single    0.970  0.020  1.090
 TLT  C7   H7A   single    0.970  0.020  1.090
 TLT  C7   H7B   single    0.970  0.020  1.090
 TLT  C9   H9    single    0.930  0.020  1.080
 TLT  C10  H10   single    0.930  0.020  1.080
 TLT  C12  H12   single    0.930  0.020  1.080
 TLT  C13  H13   single    0.930  0.020  1.080
 TLT  C15  H15   single    0.970  0.020  1.090
 TLT  C15  H15A  single    0.970  0.020  1.090
 TLT  C15  H15B  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
 TLT  C7    N    C2    125.91  3.000
 TLT  C7    N    C1    124.51  3.000
 TLT  C2    N    C1    109.46  3.000
 TLT  C5    C1   C3    127.51  3.000
 TLT  C5    C1   N     124.25  3.000
 TLT  C3    C1   N     108.23  3.000
 TLT  C6    C2   C4    128.14  3.000
 TLT  C6    C2   N     124.34  3.000
 TLT  C4    C2   N     107.20  3.000
 TLT  H3    C3   C4    127.32  3.000
 TLT  H3    C3   C1    125.12  3.000
 TLT  C4    C3   C1    107.55  3.000
 TLT  H4    C4   C3    126.74  3.000
 TLT  H4    C4   C2    125.68  3.000
 TLT  C3    C4   C2    107.54  3.000
 TLT  H5A   C5   H5    105.26  3.000
 TLT  H5A   C5   C14   108.45  3.000
 TLT  H5    C5   C14   108.56  3.000
 TLT  H5A   C5   C1    108.12  3.000
 TLT  H5    C5   C1    111.38  3.000
 TLT  C14   C5   C1    114.61  3.000
 TLT  C8    C6   C2    117.35  3.000
 TLT  C8    C6   O1    119.30  3.000
 TLT  C2    C6   O1    123.33  3.000
 TLT  H7B   C7   H7A   108.82  3.000
 TLT  H7B   C7   H7    107.88  3.000
 TLT  H7A   C7   H7    108.88  3.000
 TLT  H7B   C7   N     109.23  3.000
 TLT  H7A   C7   N     111.26  3.000
 TLT  H7    C7   N     110.69  3.000
 TLT  C10   C8   C9    118.65  3.000
 TLT  C10   C8   C6    122.42  3.000
 TLT  C9    C8   C6    118.83  3.000
 TLT  H9    C9   C12   119.53  3.000
 TLT  H9    C9   C8    119.89  3.000
 TLT  C12   C9   C8    120.58  3.000
 TLT  H10   C10  C13   119.39  3.000
 TLT  H10   C10  C8    120.11  3.000
 TLT  C13   C10  C8    120.49  3.000
 TLT  C15   C11  C13   120.72  3.000
 TLT  C15   C11  C12   121.15  3.000
 TLT  C13   C11  C12   118.11  3.000
 TLT  H12   C12  C11   119.51  3.000
 TLT  H12   C12  C9    119.44  3.000
 TLT  C11   C12  C9    121.04  3.000
 TLT  H13   C13  C11   119.57  3.000
 TLT  H13   C13  C10   119.32  3.000
 TLT  C11   C13  C10   121.11  3.000
 TLT  C5    C14  O3    117.30  3.000
 TLT  C5    C14  O2    115.10  3.000
 TLT  O3    C14  O2    127.60  3.000
 TLT  H15B  C15  H15A  108.20  3.000
 TLT  H15B  C15  H15   107.47  3.000
 TLT  H15A  C15  H15   107.12  3.000
 TLT  H15B  C15  C11   111.65  3.000
 TLT  H15A  C15  C11   111.47  3.000
 TLT  H15   C15  C11   110.74  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
 TLT  CONST_01  C4   C3   C1   N       0.00   0.0  0
 TLT  CONST_02  C3   C4   C2   N       0.00   0.0  0
 TLT  CONST_03  C4   C2   N    C1      0.00   0.0  0
 TLT  CONST_04  C2   C4   C3   C1      0.00   0.0  0
 TLT  CONST_05  C3   C1   N    C2      0.00   0.0  0
 TLT  CONST_06  C11  C12  C9   C8      0.00   0.0  0
 TLT  CONST_07  C11  C13  C10  C8      0.00   0.0  0
 TLT  CONST_08  C13  C10  C8   C9      0.00   0.0  0
 TLT  CONST_09  C13  C11  C12  C9      0.00   0.0  0
 TLT  CONST_10  C12  C9   C8   C10     0.00   0.0  0
 TLT  CONST_11  C12  C11  C13  C10     0.00   0.0  0
 TLT  CONST_12  C6   C2   N    C1    180.00   0.0  0
 TLT  CONST_13  C5   C1   N    C2    180.00   0.0  0
 TLT  CONST_14  C7   N    C1   C3    180.00   0.0  0
 TLT  CONST_15  C6   C2   C4   C3    180.00   0.0  0
 TLT  CONST_16  C7   N    C2   C4    180.00   0.0  0
 TLT  CONST_17  C5   C1   C3   C4    180.00   0.0  0
 TLT  CONST_18  C12  C9   C8   C6    180.00   0.0  0
 TLT  CONST_19  C13  C10  C8   C6    180.00   0.0  0
 TLT  CONST_20  C15  C11  C12  C9    180.00   0.0  0
 TLT  CONST_21  C15  C11  C13  C10   180.00   0.0  0
 TLT  CONST_22  H3   C3   C1   N     180.00   0.0  0
 TLT  CONST_23  H4   C4   C2   N     180.00   0.0  0
 TLT  CONST_24  H12  C12  C9   C8    180.00   0.0  0
 TLT  CONST_25  H13  C13  C10  C8    180.00   0.0  0
 TLT  CONST_26  H10  C10  C8   C9    180.00   0.0  0
 TLT  CONST_27  H9   C9   C8   C10   180.00   0.0  0
 TLT  Var_01    C8   C6   C2   N     167.82  30.0  2
 TLT  Var_02    C9   C8   C6   C2    140.86  30.0  2
 TLT  Var_03    C14  C5   C1   N     -76.77  30.0  2
 TLT  Var_04    H7   C7   N    C1    125.37  30.0  2
 TLT  Var_05    H15  C15  C11  C12    98.92  30.0  2
 TLT  Var_06    O2   C14  C5   C1   -174.80  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
 TLT  plan-1  N    0.020
 TLT  plan-1  C1   0.020
 TLT  plan-1  C2   0.020
 TLT  plan-1  C3   0.020
 TLT  plan-1  C4   0.020
 TLT  plan-1  C5   0.020
 TLT  plan-1  C6   0.020
 TLT  plan-1  C7   0.020
 TLT  plan-1  H3   0.020
 TLT  plan-1  H4   0.020
 TLT  plan-2  C6   0.020
 TLT  plan-2  C8   0.020
 TLT  plan-2  C9   0.020
 TLT  plan-2  C10  0.020
 TLT  plan-2  C11  0.020
 TLT  plan-2  C12  0.020
 TLT  plan-2  C13  0.020
 TLT  plan-2  C15  0.020
 TLT  plan-2  H9   0.020
 TLT  plan-2  H10  0.020
 TLT  plan-2  H12  0.020
 TLT  plan-2  H13  0.020
 TLT  plan-3  O1   0.020
 TLT  plan-3  C2   0.020
 TLT  plan-3  C6   0.020
 TLT  plan-3  C8   0.020
 TLT  plan-4  O2   0.020
 TLT  plan-4  O3   0.020
 TLT  plan-4  C5   0.020
 TLT  plan-4  C14  0.020

