# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:31:38 2021
#   Inital geometry file: a 110 line input string
#   Ligand name: 2,3-di(butanoyloxy)propyl butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)OCC(COC(=O)CCC)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
 NTK  NTK  '2,3-di(butanoyloxy)propyl butanoate'  ligand  47  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NTK
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
 NTK  C01  C  CH1   0  -0.042  -23.3287  -12.4654  -35.0847
 NTK  C03  C  CH2   0  -0.168  -23.0316  -12.1807  -33.6262
 NTK  C04  C  CH2   0  -0.231  -22.0851  -12.8332  -35.8691
 NTK  C07  C  C     0   0.592  -24.3619  -11.5062  -31.7277
 NTK  C08  C  CH2   0  -0.622  -23.1602  -11.7489  -30.8547
 NTK  C09  C  CH2   0  -0.423  -23.3891  -11.3986  -29.3923
 NTK  C10  C  CH3   0  -0.665  -22.1446  -11.6712  -28.5595
 NTK  C11  C  C     0   0.588  -21.5351  -15.2073  -35.7861
 NTK  C12  C  CH2   0  -0.635  -22.2451  -15.4395  -37.0948
 NTK  C13  C  CH2   0  -0.421  -22.2460  -16.8990  -37.5270
 NTK  C14  C  CH3   0  -0.665  -23.0291  -17.0893  -38.8181
 NTK  C15  C  C     0   0.585  -25.5162  -13.3480  -35.5260
 NTK  C16  C  CH2   0  -0.554  -26.3025  -14.6278  -35.4669
 NTK  C17  C  CH2   0  -0.439  -26.5009  -15.1413  -34.0371
 NTK  C18  C  CH3   0  -0.679  -27.2924  -14.1856  -33.1566
 NTK  O02  O  O2    0  -0.465  -24.2477  -13.5531  -35.1514
 NTK  O05  O  O2    0  -0.447  -24.2485  -11.7332  -33.0403
 NTK  O06  O  O2    0  -0.448  -21.4323  -13.9629  -35.3038
 NTK  O19  O  O     0  -0.437  -25.9484  -12.2777  -35.8644
 NTK  O20  O  O     0  -0.436  -25.4273  -11.1228  -31.3201
 NTK  O21  O  O     0  -0.431  -21.0183  -16.0843  -35.1448
 NTK  H1   H  HCH1  0   0.282  -23.7464  -11.5704  -35.5534
 NTK  H2   H  HCH2  0   0.254  -22.6636  -13.0779  -33.1247
 NTK  H3   H  HCH2  0   0.256  -22.2625  -11.4068  -33.5613
 NTK  H4   H  HCH2  0   0.283  -21.3780  -12.0050  -35.8149
 NTK  H5   H  HCH2  0   0.278  -22.3363  -12.9744  -36.9203
 NTK  H6   H  HCH2  0   0.281  -22.8714  -12.8021  -30.9441
 NTK  H7   H  HCH2  0   0.279  -22.3089  -11.1821  -31.2467
 NTK  H8   H  HCH2  0   0.231  -23.6677  -10.3466  -29.3037
 NTK  H9   H  HCH2  0   0.231  -24.2283  -11.9768  -29.0010
 NTK  H10  H  HCH3  0   0.234  -22.3072  -11.4092  -27.5141
 NTK  H11  H  HCH3  0   0.222  -21.8643  -12.7254  -28.5973
 NTK  H12  H  HCH3  0   0.221  -21.2919  -11.0912  -28.9173
 NTK  H13  H  HCH2  0   0.285  -21.7800  -14.8219  -37.8702
 NTK  H14  H  HCH2  0   0.272  -23.2733  -15.0774  -37.0157
 NTK  H15  H  HCH2  0   0.230  -22.6809  -17.5172  -36.7394
 NTK  H16  H  HCH2  0   0.231  -21.2199  -17.2454  -37.6636
 NTK  H17  H  HCH3  0   0.235  -23.0241  -18.1344  -39.1277
 NTK  H18  H  HCH3  0   0.221  -24.0706  -16.7844  -38.6993
 NTK  H19  H  HCH3  0   0.222  -22.6044  -16.5016  -39.6335
 NTK  H20  H  HCH2  0   0.261  -27.2702  -14.4534  -35.9382
 NTK  H21  H  HCH2  0   0.268  -25.7828  -15.3892  -36.0549
 NTK  H22  H  HCH2  0   0.242  -27.0267  -16.0954  -34.1050
 NTK  H23  H  HCH2  0   0.234  -25.5324  -15.3595  -33.5830
 NTK  H24  H  HCH3  0   0.235  -27.4830  -14.6295  -32.1795
 NTK  H25  H  HCH3  0   0.233  -26.7627  -13.2473  -32.9871
 NTK  H26  H  HCH3  0   0.224  -28.2570  -13.9439  -33.6056

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
 NTK  C14  C13  single  1.522  0.020  1.522
 NTK  C13  C12  single  1.522  0.020  1.522
 NTK  C12  C11  single  1.507  0.020  1.507
 NTK  C11  O21  double  1.203  0.020  1.203
 NTK  C11  O06  single  1.338  0.020  1.338
 NTK  C16  C15  single  1.503  0.020  1.503
 NTK  C16  C17  single  1.532  0.020  1.532
 NTK  C04  O06  single  1.422  0.020  1.422
 NTK  C04  C01  single  1.516  0.020  1.516
 NTK  C15  O19  double  1.203  0.020  1.203
 NTK  C15  O02  single  1.338  0.020  1.338
 NTK  C01  O02  single  1.426  0.020  1.426
 NTK  C01  C03  single  1.515  0.020  1.515
 NTK  C17  C18  single  1.521  0.020  1.521
 NTK  C03  O05  single  1.423  0.020  1.423
 NTK  O05  C07  single  1.337  0.020  1.337
 NTK  C07  O20  double  1.203  0.020  1.203
 NTK  C07  C08  single  1.505  0.020  1.505
 NTK  C08  C09  single  1.521  0.020  1.521
 NTK  C09  C10  single  1.522  0.020  1.522
 NTK  C01  H1   single  0.970  0.020  1.090
 NTK  C03  H2   single  0.970  0.020  1.090
 NTK  C03  H3   single  0.970  0.020  1.090
 NTK  C04  H4   single  0.970  0.020  1.090
 NTK  C04  H5   single  0.970  0.020  1.090
 NTK  C08  H6   single  0.970  0.020  1.090
 NTK  C08  H7   single  0.970  0.020  1.090
 NTK  C09  H8   single  0.970  0.020  1.090
 NTK  C09  H9   single  0.970  0.020  1.090
 NTK  C10  H10  single  0.970  0.020  1.090
 NTK  C10  H11  single  0.970  0.020  1.090
 NTK  C10  H12  single  0.970  0.020  1.090
 NTK  C12  H13  single  0.970  0.020  1.090
 NTK  C12  H14  single  0.970  0.020  1.090
 NTK  C13  H15  single  0.970  0.020  1.090
 NTK  C13  H16  single  0.970  0.020  1.090
 NTK  C14  H17  single  0.970  0.020  1.090
 NTK  C14  H18  single  0.970  0.020  1.090
 NTK  C14  H19  single  0.970  0.020  1.090
 NTK  C16  H20  single  0.970  0.020  1.090
 NTK  C16  H21  single  0.970  0.020  1.090
 NTK  C17  H22  single  0.970  0.020  1.090
 NTK  C17  H23  single  0.970  0.020  1.090
 NTK  C18  H24  single  0.970  0.020  1.090
 NTK  C18  H25  single  0.970  0.020  1.090
 NTK  C18  H26  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
 NTK  H1   C01  O02  111.00  3.000
 NTK  H1   C01  C04  106.88  3.000
 NTK  O02  C01  C04  108.64  3.000
 NTK  H1   C01  C03  109.49  3.000
 NTK  O02  C01  C03  108.35  3.000
 NTK  C04  C01  C03  112.50  3.000
 NTK  H3   C03  H2   108.51  3.000
 NTK  H3   C03  O05  110.77  3.000
 NTK  H2   C03  O05  110.95  3.000
 NTK  H3   C03  C01  109.15  3.000
 NTK  H2   C03  C01  110.72  3.000
 NTK  O05  C03  C01  106.72  3.000
 NTK  H5   C04  H4   107.21  3.000
 NTK  H5   C04  O06  112.72  3.000
 NTK  H4   C04  O06  106.62  3.000
 NTK  H5   C04  C01  109.96  3.000
 NTK  H4   C04  C01  108.79  3.000
 NTK  O06  C04  C01  111.33  3.000
 NTK  O20  C07  O05  117.50  3.000
 NTK  O20  C07  C08  124.18  3.000
 NTK  O05  C07  C08  118.32  3.000
 NTK  H7   C08  H6   105.27  3.000
 NTK  H7   C08  C09  109.99  3.000
 NTK  H6   C08  C09  109.85  3.000
 NTK  H7   C08  C07  109.24  3.000
 NTK  H6   C08  C07  108.55  3.000
 NTK  C09  C08  C07  113.60  3.000
 NTK  H9   C09  H8   106.56  3.000
 NTK  H9   C09  C10  109.73  3.000
 NTK  H8   C09  C10  109.68  3.000
 NTK  H9   C09  C08  109.77  3.000
 NTK  H8   C09  C08  109.77  3.000
 NTK  C10  C09  C08  111.21  3.000
 NTK  H12  C10  H11  107.53  3.000
 NTK  H12  C10  H10  107.65  3.000
 NTK  H11  C10  H10  107.68  3.000
 NTK  H12  C10  C09  111.36  3.000
 NTK  H11  C10  C09  111.35  3.000
 NTK  H10  C10  C09  111.09  3.000
 NTK  O21  C11  O06  116.91  3.000
 NTK  O06  C11  C12  119.50  3.000
 NTK  O21  C11  C12  123.57  3.000
 NTK  H14  C12  H13  105.31  3.000
 NTK  H14  C12  C13  109.73  3.000
 NTK  H13  C12  C13  109.88  3.000
 NTK  H14  C12  C11  109.22  3.000
 NTK  H13  C12  C11  109.15  3.000
 NTK  C13  C12  C11  113.24  3.000
 NTK  H16  C13  H15  106.56  3.000
 NTK  H16  C13  C14  109.74  3.000
 NTK  H15  C13  C14  109.64  3.000
 NTK  H16  C13  C12  109.83  3.000
 NTK  H15  C13  C12  109.78  3.000
 NTK  C14  C13  C12  111.17  3.000
 NTK  H19  C14  H18  107.58  3.000
 NTK  H19  C14  H17  107.60  3.000
 NTK  H18  C14  H17  107.65  3.000
 NTK  H19  C14  C13  111.49  3.000
 NTK  H18  C14  C13  111.33  3.000
 NTK  H17  C14  C13  111.01  3.000
 NTK  O19  C15  O02  123.76  3.000
 NTK  O02  C15  C16  110.75  3.000
 NTK  O19  C15  C16  125.50  3.000
 NTK  H21  C16  H20  107.50  3.000
 NTK  H21  C16  C17  109.27  3.000
 NTK  H20  C16  C17  110.00  3.000
 NTK  H21  C16  C15  108.85  3.000
 NTK  H20  C16  C15  108.12  3.000
 NTK  C17  C16  C15  112.94  3.000
 NTK  H23  C17  H22  106.17  3.000
 NTK  H23  C17  C18  110.27  3.000
 NTK  H22  C17  C18  109.54  3.000
 NTK  H23  C17  C16  109.89  3.000
 NTK  H22  C17  C16  107.29  3.000
 NTK  C18  C17  C16  113.38  3.000
 NTK  H26  C18  H25  107.63  3.000
 NTK  H26  C18  H24  107.72  3.000
 NTK  H25  C18  H24  107.21  3.000
 NTK  H26  C18  C17  111.16  3.000
 NTK  H25  C18  C17  112.19  3.000
 NTK  H24  C18  C17  110.72  3.000
 NTK  C15  O02  C01  120.47  3.000
 NTK  C07  O05  C03  122.02  3.000
 NTK  C11  O06  C04  124.06  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
 NTK  Var_01  C16  C15  O02  C01  -177.73  30.0  1
 NTK  Var_02  O06  C04  C01  C03    57.48  30.0  2
 NTK  Var_03  O20  C07  O05  C03   179.64  30.0  3
 NTK  Var_04  C12  C11  O06  C04     7.48  30.0  1
 NTK  Var_05  O05  C03  C01  C04   174.77  30.0  3
 NTK  Var_06  C10  C09  C08  C07   179.70  30.0  3
 NTK  Var_07  O05  C07  C08  C09   177.44  30.0  1
 NTK  Var_08  C14  C13  C12  C11   177.36  30.0  1
 NTK  Var_09  C18  C17  C16  C15    62.17  30.0  3
 NTK  Var_10  H10  C10  C09  C08   179.37  30.0  3
 NTK  Var_11  H17  C14  C13  C12   179.73  30.0  3
 NTK  Var_12  H1   C01  O02  C15   -11.23  30.0  1
 NTK  Var_13  H24  C18  C17  C16   175.02  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
 NTK  plan-1  C11  0.020
 NTK  plan-1  C12  0.020
 NTK  plan-1  O06  0.020
 NTK  plan-1  O21  0.020
 NTK  plan-2  C15  0.020
 NTK  plan-2  C16  0.020
 NTK  plan-2  O02  0.020
 NTK  plan-2  O19  0.020
 NTK  plan-3  C07  0.020
 NTK  plan-3  C08  0.020
 NTK  plan-3  O05  0.020
 NTK  plan-3  O20  0.020

