# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:50:14 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(CO)c(C)c(CO)c(C)c1CO
#
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
 38A  38A  (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol  ligand  33  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_38A
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
 38A  CAK  C  CH2   0  -0.287   1.3535   2.5563   0.4017
 38A  CAC  C  CR6   0   0.018   0.6428   1.2315   0.3258
 38A  CAB  C  CR6   0   0.054   1.3825   0.0441   0.3205
 38A  CAG  C  CH3   0  -0.776   2.8901   0.0914   0.3071
 38A  CAD  C  CR6   0   0.050  -0.7540   1.1912   0.2522
 38A  CAI  C  CH3   0  -0.776  -1.5431   2.4738   0.1602
 38A  CAE  C  CR6   0   0.018  -1.4143  -0.0427   0.2616
 38A  CAL  C  CH2   0  -0.287  -2.9185  -0.0883   0.2749
 38A  CAF  C  CR6   0   0.049  -0.6794  -1.2336   0.2529
 38A  CAH  C  CH3   0  -0.776  -1.3875  -2.5626   0.1620
 38A  CAA  C  CR6   0   0.017   0.7171  -1.1870   0.3276
 38A  CAJ  C  CH2   0  -0.287   1.5104  -2.4643   0.4101
 38A  H1   H  HCH2  0   0.224   0.7277   3.2854   0.9262
 38A  H2   H  HCH2  0   0.224   2.2614   2.4563   1.0065
 38A  H4   H  HCH3  0   0.248   3.3043   0.1189   1.3180
 38A  H5   H  HCH3  0   0.256   3.3155  -0.7735  -0.1966
 38A  H6   H  HCH3  0   0.256   3.2595   0.9691  -0.2189
 38A  H7   H  HCH3  0   0.256  -2.4720   2.3396  -0.3894
 38A  H8   H  HCH3  0   0.248  -1.8006   2.8672   1.1468
 38A  H9   H  HCH3  0   0.256  -0.9865   3.2492  -0.3609
 38A  H10  H  HCH2  0   0.223  -3.2586  -0.9720   0.8252
 38A  H11  H  HCH2  0   0.224  -3.3111   0.7726   0.8261
 38A  H13  H  HCH3  0   0.256  -2.3279  -2.4836  -0.3786
 38A  H14  H  HCH3  0   0.255  -0.7880  -3.2996  -0.3678
 38A  H15  H  HCH3  0   0.248  -1.6111  -2.9748   1.1489
 38A  H16  H  HCH2  0   0.223   2.3975  -2.3080   1.0330
 38A  H17  H  HCH2  0   0.225   0.9240  -3.2355   0.9197
 38A  O1   O  OH1   0  -0.667   1.8665  -2.8730  -0.8985
 38A  O2   O  OH1   0  -0.667  -3.3937  -0.1015  -1.0595
 38A  O4   O  OH1   0  -0.667   1.6580   2.9925  -0.9110
 38A  H3   H  HOH1  0   0.454   2.3926  -3.6754  -0.8232
 38A  H12  H  HOH1  0   0.454  -4.3553  -0.1253  -1.0283
 38A  H18  H  HOH1  0   0.454   2.1247   3.8313  -0.8417

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
 38A  CAH  CAF  single    1.509  0.020  1.509
 38A  CAL  CAE  single    1.505  0.020  1.505
 38A  CAF  CAE  aromatic  1.399  0.020  1.399
 38A  CAF  CAA  aromatic  1.399  0.020  1.399
 38A  CAE  CAD  aromatic  1.399  0.020  1.399
 38A  CAJ  CAA  single    1.506  0.020  1.506
 38A  CAA  CAB  aromatic  1.399  0.020  1.399
 38A  CAD  CAI  single    1.509  0.020  1.509
 38A  CAD  CAC  aromatic  1.399  0.020  1.399
 38A  CAB  CAC  aromatic  1.399  0.020  1.399
 38A  CAB  CAG  single    1.508  0.020  1.508
 38A  CAC  CAK  single    1.505  0.020  1.505
 38A  CAK  H1   single    0.970  0.020  1.090
 38A  CAK  H2   single    0.970  0.020  1.090
 38A  CAG  H4   single    0.970  0.020  1.090
 38A  CAG  H5   single    0.970  0.020  1.090
 38A  CAG  H6   single    0.970  0.020  1.090
 38A  CAI  H7   single    0.970  0.020  1.090
 38A  CAI  H8   single    0.970  0.020  1.090
 38A  CAI  H9   single    0.970  0.020  1.090
 38A  CAL  H10  single    0.970  0.020  1.090
 38A  CAL  H11  single    0.970  0.020  1.090
 38A  CAH  H13  single    0.970  0.020  1.090
 38A  CAH  H14  single    0.970  0.020  1.090
 38A  CAH  H15  single    0.970  0.020  1.090
 38A  CAJ  H16  single    0.970  0.020  1.090
 38A  CAJ  H17  single    0.970  0.020  1.090
 38A  CAJ  O1   single    1.416  0.020  1.416
 38A  CAL  O2   single    1.416  0.020  1.416
 38A  CAK  O4   single    1.416  0.020  1.416
 38A  O1   H3   single    0.850  0.020  0.980
 38A  O2   H12  single    0.850  0.020  0.980
 38A  O4   H18  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
 38A  O4   CAK  H2   111.20  3.000
 38A  O4   CAK  H1   111.21  3.000
 38A  H2   CAK  H1   105.66  3.000
 38A  O4   CAK  CAC  109.02  3.000
 38A  H2   CAK  CAC  109.80  3.000
 38A  H1   CAK  CAC  109.90  3.000
 38A  CAD  CAC  CAB  120.21  3.000
 38A  CAB  CAC  CAK  119.84  3.000
 38A  CAD  CAC  CAK  119.95  3.000
 38A  CAA  CAB  CAG  120.19  3.000
 38A  CAG  CAB  CAC  120.12  3.000
 38A  CAA  CAB  CAC  119.69  3.000
 38A  H6   CAG  H5   106.55  3.000
 38A  H6   CAG  H4   107.36  3.000
 38A  H5   CAG  H4   107.47  3.000
 38A  H6   CAG  CAB  111.65  3.000
 38A  H5   CAG  CAB  111.72  3.000
 38A  H4   CAG  CAB  111.80  3.000
 38A  CAE  CAD  CAI  120.21  3.000
 38A  CAI  CAD  CAC  120.05  3.000
 38A  CAE  CAD  CAC  119.73  3.000
 38A  H9   CAI  H8   107.25  3.000
 38A  H9   CAI  H7   106.44  3.000
 38A  H8   CAI  H7   107.43  3.000
 38A  H9   CAI  CAD  111.57  3.000
 38A  H8   CAI  CAD  111.98  3.000
 38A  H7   CAI  CAD  111.87  3.000
 38A  CAF  CAE  CAL  119.94  3.000
 38A  CAF  CAE  CAD  120.17  3.000
 38A  CAL  CAE  CAD  119.89  3.000
 38A  O2   CAL  H11  111.18  3.000
 38A  O2   CAL  H10  111.20  3.000
 38A  H11  CAL  H10  105.67  3.000
 38A  O2   CAL  CAE  109.10  3.000
 38A  H11  CAL  CAE  109.81  3.000
 38A  H10  CAL  CAE  109.83  3.000
 38A  CAA  CAF  CAH  120.06  3.000
 38A  CAA  CAF  CAE  119.70  3.000
 38A  CAH  CAF  CAE  120.24  3.000
 38A  H15  CAH  H14  107.29  3.000
 38A  H15  CAH  H13  107.43  3.000
 38A  H14  CAH  H13  106.48  3.000
 38A  H15  CAH  CAF  111.96  3.000
 38A  H14  CAH  CAF  111.56  3.000
 38A  H13  CAH  CAF  111.82  3.000
 38A  CAJ  CAA  CAF  120.03  3.000
 38A  CAJ  CAA  CAB  119.74  3.000
 38A  CAF  CAA  CAB  120.23  3.000
 38A  O1   CAJ  H17  111.19  3.000
 38A  O1   CAJ  H16  111.28  3.000
 38A  H17  CAJ  H16  105.65  3.000
 38A  O1   CAJ  CAA  109.06  3.000
 38A  H17  CAJ  CAA  109.93  3.000
 38A  H16  CAJ  CAA  109.68  3.000
 38A  H3   O1   CAJ  107.81  3.000
 38A  H12  O2   CAL  107.75  3.000
 38A  H18  O4   CAK  107.81  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
 38A  CONST_01  CAF  CAE  CAD  CAC    0.00   0.0  0
 38A  CONST_02  CAF  CAA  CAB  CAC    0.00   0.0  0
 38A  CONST_03  CAE  CAF  CAA  CAB    0.00   0.0  0
 38A  CONST_04  CAE  CAD  CAC  CAB    0.00   0.0  0
 38A  CONST_05  CAA  CAF  CAE  CAD    0.00   0.0  0
 38A  CONST_06  CAA  CAB  CAC  CAD    0.00   0.0  0
 38A  CONST_07  CAE  CAD  CAC  CAK  180.00   0.0  0
 38A  CONST_08  CAA  CAB  CAC  CAK  180.00   0.0  0
 38A  CONST_09  CAL  CAE  CAD  CAC  180.00   0.0  0
 38A  CONST_10  CAJ  CAA  CAB  CAC  180.00   0.0  0
 38A  CONST_11  CAH  CAF  CAA  CAB  180.00   0.0  0
 38A  CONST_12  CAI  CAD  CAC  CAB  180.00   0.0  0
 38A  CONST_13  CAF  CAA  CAB  CAG  180.00   0.0  0
 38A  CONST_14  CAD  CAC  CAB  CAG  180.00   0.0  0
 38A  CONST_15  CAH  CAF  CAE  CAD  180.00   0.0  0
 38A  CONST_16  CAF  CAE  CAD  CAI  180.00   0.0  0
 38A  CONST_17  CAJ  CAA  CAF  CAE  180.00   0.0  0
 38A  CONST_18  CAA  CAF  CAE  CAL  180.00   0.0  0
 38A  Var_01    O1   CAJ  CAA  CAB  -87.74  30.0  2
 38A  Var_02    O4   CAK  CAC  CAB   88.75  30.0  2
 38A  Var_03    O2   CAL  CAE  CAD   89.80  30.0  2
 38A  Var_04    H7   CAI  CAD  CAC  150.06  30.0  2
 38A  Var_05    H4   CAG  CAB  CAC   89.23  30.0  2
 38A  Var_06    H13  CAH  CAF  CAE   29.21  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
 38A  plan-1  CAK  0.020
 38A  plan-1  CAC  0.020
 38A  plan-1  CAB  0.020
 38A  plan-1  CAG  0.020
 38A  plan-1  CAD  0.020
 38A  plan-1  CAI  0.020
 38A  plan-1  CAE  0.020
 38A  plan-1  CAL  0.020
 38A  plan-1  CAF  0.020
 38A  plan-1  CAH  0.020
 38A  plan-1  CAA  0.020
 38A  plan-1  CAJ  0.020

