# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 09:47:40 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC
#
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
 B3H  B3H  '(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate'  ligand  51  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B3H
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
 B3H  O11   O  O     0  -0.457   0.3555   2.4657  -1.4970
 B3H  C11   C  C     0   0.608   0.1289   1.7955  -0.5195
 B3H  C12   C  CH2   0  -0.581   1.1711   1.0942   0.3085
 B3H  C13   C  CH2   0  -0.418   2.5080   0.9534  -0.4033
 B3H  C14   C  CH2   0  -0.416   3.5252   0.1792   0.4244
 B3H  C15   C  CH2   0  -0.412   4.8455  -0.0164  -0.3099
 B3H  C16   C  CH2   0  -0.412   5.8691  -0.8186   0.4824
 B3H  C17   C  CH2   0  -0.407   7.1702  -1.0402  -0.2790
 B3H  C18   C  CH2   0  -0.419   8.1962  -1.8572   0.4957
 B3H  C19   C  CH3   0  -0.662   9.4829  -2.0820  -0.2867
 B3H  O21   O  O     0  -0.450  -5.7338   0.2869  -0.3351
 B3H  C21   C  C     0   0.608  -4.6826  -0.2703  -0.1427
 B3H  C22   C  CH2   0  -0.575  -4.5049  -1.7554   0.0153
 B3H  C23   C  CH2   0  -0.424  -5.7673  -2.5600  -0.2510
 B3H  C24   C  CH3   0  -0.665  -5.5296  -4.0498  -0.0497
 B3H  C41   C  CH2   0  -0.190  -2.1799   2.1833  -0.7523
 B3H  O41   O  O2    0  -0.446  -1.0936   1.5978  -0.0411
 B3H  C42   C  CH1   0  -0.053  -3.4912   1.7965  -0.1038
 B3H  O42   O  O2    0  -0.465  -3.5187   0.3669  -0.0313
 B3H  C43   C  CH2   0  -0.171  -3.7677   2.4195   1.2510
 B3H  O43   O  OH1   0  -0.659  -2.8292   1.9891   2.2011
 B3H  H121  H  HCH2  0   0.265   0.7870   0.1151   0.6068
 B3H  H122  H  HCH2  0   0.278   1.2918   1.6586   1.2401
 B3H  H131  H  HCH2  0   0.226   2.9097   1.9407  -0.6448
 B3H  H132  H  HCH2  0   0.223   2.3593   0.4406  -1.3581
 B3H  H141  H  HCH2  0   0.212   3.1103  -0.7992   0.6906
 B3H  H142  H  HCH2  0   0.213   3.7056   0.6992   1.3716
 B3H  H151  H  HCH2  0   0.209   5.2688   0.9610  -0.5670
 B3H  H152  H  HCH2  0   0.208   4.6525  -0.5204  -1.2636
 B3H  H161  H  HCH2  0   0.207   5.4381  -1.7889   0.7538
 B3H  H162  H  HCH2  0   0.207   6.0826  -0.3080   1.4280
 B3H  H171  H  HCH2  0   0.206   7.6059  -0.0708  -0.5463
 B3H  H172  H  HCH2  0   0.206   6.9507  -1.5426  -1.2279
 B3H  H181  H  HCH2  0   0.210   7.7580  -2.8226   0.7678
 B3H  H182  H  HCH2  0   0.210   8.4238  -1.3520   1.4396
 B3H  H191  H  HCH3  0   0.215   9.9572  -1.1332  -0.5455
 B3H  H192  H  HCH3  0   0.225  10.2048  -2.6678   0.2835
 B3H  H193  H  HCH3  0   0.215   9.2874  -2.6148  -1.2193
 B3H  H221  H  HCH2  0   0.270  -3.6934  -2.0831  -0.6413
 B3H  H222  H  HCH2  0   0.274  -4.1449  -1.9391   1.0337
 B3H  H231  H  HCH2  0   0.228  -6.5684  -2.2241   0.4107
 B3H  H232  H  HCH2  0   0.228  -6.1120  -2.3775  -1.2712
 B3H  H241  H  HCH3  0   0.221  -4.7439  -4.4192  -0.7110
 B3H  H242  H  HCH3  0   0.221  -5.2246  -4.2662   0.9755
 B3H  H243  H  HCH3  0   0.233  -6.4326  -4.6245  -0.2562
 B3H  H411  H  HCH2  0   0.246  -2.1000   3.2729  -0.7616
 B3H  H412  H  HCH2  0   0.255  -2.1731   1.8423  -1.7904
 B3H  H42   H  HCH1  0   0.271  -4.2721   2.1601  -0.7786
 B3H  H431  H  HCH2  0   0.209  -3.7495   3.5088   1.1093
 B3H  H432  H  HCH2  0   0.219  -4.7925   2.1629   1.5466
 B3H  HO43  H  HOH1  0   0.457  -3.0971   2.3399   3.0551

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
 B3H  O11  C11   double  1.207  0.020  1.207
 B3H  C11  C12   single  1.504  0.020  1.504
 B3H  C11  O41   single  1.328  0.020  1.328
 B3H  C12  C13   single  1.521  0.020  1.521
 B3H  C12  H121  single  0.970  0.020  1.090
 B3H  C12  H122  single  0.970  0.020  1.090
 B3H  C13  C14   single  1.523  0.020  1.523
 B3H  C13  H131  single  0.970  0.020  1.090
 B3H  C13  H132  single  0.970  0.020  1.090
 B3H  C14  C15   single  1.523  0.020  1.523
 B3H  C14  H141  single  0.970  0.020  1.090
 B3H  C14  H142  single  0.970  0.020  1.090
 B3H  C15  C16   single  1.523  0.020  1.523
 B3H  C15  H151  single  0.970  0.020  1.090
 B3H  C15  H152  single  0.970  0.020  1.090
 B3H  C16  C17   single  1.524  0.020  1.524
 B3H  C16  H161  single  0.970  0.020  1.090
 B3H  C16  H162  single  0.970  0.020  1.090
 B3H  C17  C18   single  1.523  0.020  1.523
 B3H  C17  H171  single  0.970  0.020  1.090
 B3H  C17  H172  single  0.970  0.020  1.090
 B3H  C18  C19   single  1.523  0.020  1.523
 B3H  C18  H181  single  0.970  0.020  1.090
 B3H  C18  H182  single  0.970  0.020  1.090
 B3H  C19  H191  single  0.970  0.020  1.090
 B3H  C19  H192  single  0.970  0.020  1.090
 B3H  C19  H193  single  0.970  0.020  1.090
 B3H  O21  C21   double  1.205  0.020  1.205
 B3H  C21  C22   single  1.504  0.020  1.504
 B3H  C21  O42   single  1.331  0.020  1.331
 B3H  C22  C23   single  1.520  0.020  1.520
 B3H  C22  H221  single  0.970  0.020  1.090
 B3H  C22  H222  single  0.970  0.020  1.090
 B3H  C23  C24   single  1.522  0.020  1.522
 B3H  C23  H231  single  0.970  0.020  1.090
 B3H  C23  H232  single  0.970  0.020  1.090
 B3H  C24  H241  single  0.970  0.020  1.090
 B3H  C24  H242  single  0.970  0.020  1.090
 B3H  C24  H243  single  0.970  0.020  1.090
 B3H  C41  O41   single  1.424  0.020  1.424
 B3H  C41  C42   single  1.513  0.020  1.513
 B3H  C41  H411  single  0.970  0.020  1.090
 B3H  C41  H412  single  0.970  0.020  1.090
 B3H  C42  O42   single  1.432  0.020  1.432
 B3H  C42  C43   single  1.517  0.020  1.517
 B3H  C42  H42   single  0.970  0.020  1.090
 B3H  C43  O43   single  1.403  0.020  1.403
 B3H  C43  H431  single  0.970  0.020  1.090
 B3H  C43  H432  single  0.970  0.020  1.090
 B3H  O43  HO43  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
 B3H  O41   C11  C12   111.72  3.000
 B3H  O41   C11  O11   123.20  3.000
 B3H  C12   C11  O11   125.08  3.000
 B3H  H122  C12  H121  105.55  3.000
 B3H  H122  C12  C13   110.40  3.000
 B3H  H121  C12  C13   110.71  3.000
 B3H  H122  C12  C11   107.70  3.000
 B3H  H121  C12  C11   108.92  3.000
 B3H  C13   C12  C11   113.23  3.000
 B3H  H132  C13  H131  106.29  3.000
 B3H  H132  C13  C14   109.08  3.000
 B3H  H131  C13  C14   109.50  3.000
 B3H  H132  C13  C12   109.41  3.000
 B3H  H131  C13  C12   110.05  3.000
 B3H  C14   C13  C12   112.32  3.000
 B3H  H142  C14  H141  106.03  3.000
 B3H  H142  C14  C15   109.57  3.000
 B3H  H141  C14  C15   109.31  3.000
 B3H  H142  C14  C13   109.80  3.000
 B3H  H141  C14  C13   109.46  3.000
 B3H  C15   C14  C13   112.47  3.000
 B3H  H152  C15  H151  105.91  3.000
 B3H  H152  C15  C16   109.20  3.000
 B3H  H151  C15  C16   109.41  3.000
 B3H  H152  C15  C14   109.02  3.000
 B3H  H151  C15  C14   109.47  3.000
 B3H  C16   C15  C14   113.54  3.000
 B3H  H162  C16  H161  105.99  3.000
 B3H  H162  C16  C17   109.43  3.000
 B3H  H161  C16  C17   109.32  3.000
 B3H  H162  C16  C15   109.55  3.000
 B3H  H161  C16  C15   109.32  3.000
 B3H  C17   C16  C15   112.99  3.000
 B3H  H172  C17  H171  105.89  3.000
 B3H  H172  C17  C18   109.23  3.000
 B3H  H171  C17  C18   109.31  3.000
 B3H  H172  C17  C16   109.17  3.000
 B3H  H171  C17  C16   109.43  3.000
 B3H  C18   C17  C16   113.52  3.000
 B3H  H182  C18  H181  106.02  3.000
 B3H  H182  C18  C19   109.61  3.000
 B3H  H181  C18  C19   109.62  3.000
 B3H  H182  C18  C17   109.34  3.000
 B3H  H181  C18  C17   109.26  3.000
 B3H  C19   C18  C17   112.77  3.000
 B3H  H193  C19  H192  107.64  3.000
 B3H  H193  C19  H191  107.42  3.000
 B3H  H192  C19  H191  107.65  3.000
 B3H  H193  C19  C18   111.08  3.000
 B3H  H192  C19  C18   111.72  3.000
 B3H  H191  C19  C18   111.14  3.000
 B3H  O42   C21  C22   111.13  3.000
 B3H  O42   C21  O21   123.68  3.000
 B3H  C22   C21  O21   125.19  3.000
 B3H  H222  C22  H221  105.30  3.000
 B3H  H222  C22  C23   110.30  3.000
 B3H  H221  C22  C23   110.63  3.000
 B3H  H222  C22  C21   107.58  3.000
 B3H  H221  C22  C21   108.68  3.000
 B3H  C23   C22  C21   113.95  3.000
 B3H  H232  C23  H231  106.45  3.000
 B3H  H232  C23  C24   109.65  3.000
 B3H  H231  C23  C24   109.60  3.000
 B3H  H232  C23  C22   109.71  3.000
 B3H  H231  C23  C22   109.89  3.000
 B3H  C24   C23  C22   111.41  3.000
 B3H  H243  C24  H242  107.75  3.000
 B3H  H243  C24  H241  107.65  3.000
 B3H  H242  C24  H241  107.51  3.000
 B3H  H243  C24  C23   111.20  3.000
 B3H  H242  C24  C23   111.22  3.000
 B3H  H241  C24  C23   111.33  3.000
 B3H  H412  C41  H411  107.62  3.000
 B3H  H412  C41  C42   109.44  3.000
 B3H  H411  C41  C42   108.78  3.000
 B3H  H412  C41  O41   109.95  3.000
 B3H  H411  C41  O41   111.00  3.000
 B3H  C42   C41  O41   109.99  3.000
 B3H  C41   O41  C11   117.46  3.000
 B3H  H42   C42  C43   106.51  3.000
 B3H  H42   C42  O42   110.45  3.000
 B3H  C43   C42  O42   111.19  3.000
 B3H  H42   C42  C41   105.61  3.000
 B3H  C43   C42  C41   115.84  3.000
 B3H  O42   C42  C41   107.07  3.000
 B3H  C42   O42  C21   119.37  3.000
 B3H  H432  C43  H431  106.39  3.000
 B3H  H432  C43  O43   111.75  3.000
 B3H  H431  C43  O43   112.36  3.000
 B3H  H432  C43  C42   108.36  3.000
 B3H  H431  C43  C42   106.81  3.000
 B3H  O43   C43  C42   110.91  3.000
 B3H  HO43  O43  C43   107.65  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
 B3H  Var_01  C13   C12  C11  O11   -16.94  30.0  3
 B3H  Var_02  C14   C13  C12  C11  -177.09  30.0  3
 B3H  Var_03  C42   C41  O41  C11   177.20  30.0  1
 B3H  Var_04  C15   C14  C13  C12   177.50  30.0  3
 B3H  Var_05  C16   C15  C14  C13  -178.55  30.0  3
 B3H  Var_06  C17   C16  C15  C14   178.38  30.0  3
 B3H  Var_07  C18   C17  C16  C15  -179.25  30.0  3
 B3H  Var_08  C19   C18  C17  C16   179.34  30.0  3
 B3H  Var_09  C23   C22  C21  O21     6.87  30.0  3
 B3H  Var_10  C24   C23  C22  C21  -178.93  30.0  3
 B3H  Var_11  H191  C19  C18  C17    59.73  30.0  3
 B3H  Var_12  H241  C24  C23  C22   -59.11  30.0  3

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
 B3H  chir_01  C42  C41  O42  C43  negativ

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
 B3H  plan-1  O11  0.020
 B3H  plan-1  C11  0.020
 B3H  plan-1  C12  0.020
 B3H  plan-1  O41  0.020
 B3H  plan-2  O21  0.020
 B3H  plan-2  C21  0.020
 B3H  plan-2  C22  0.020
 B3H  plan-2  O42  0.020

