# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 03:39:54 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 10-oxooctadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC(=O)CCCCCCCCC(O)=O
#
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
 KTC  KTC  '10-oxooctadecanoic acid  '  ligand  54  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KTC
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
 KTC  O1   O  OC    -1  -0.635  -10.7989  -0.2551  -0.2808
 KTC  C17  C  C      0   0.410   -9.7558   0.4197  -0.1415
 KTC  O    O  O      0  -0.610   -9.6921   1.6605  -0.0377
 KTC  C16  C  CH2    0  -0.581   -8.4405  -0.3776  -0.0888
 KTC  C15  C  CH2    0  -0.402   -7.1611   0.4413  -0.0406
 KTC  C14  C  CH2    0  -0.410   -5.9057  -0.4230  -0.0136
 KTC  C13  C  CH2    0  -0.410   -4.6171   0.3895   0.0172
 KTC  C12  C  CH2    0  -0.412   -3.3605  -0.4719   0.0317
 KTC  C11  C  CH2    0  -0.415   -2.0734   0.3430   0.0423
 KTC  C10  C  CH2    0  -0.415   -0.8201  -0.5244   0.0548
 KTC  C9   C  CH2    0  -0.554    0.4506   0.3094   0.0498
 KTC  C8   C  C      0   0.406    1.7383  -0.4774   0.0559
 KTC  O2   O  O      0  -0.413    1.7544  -1.6883   0.0548
 KTC  C7   C  CH2    0  -0.554    3.0050   0.3431   0.0647
 KTC  C6   C  CH2    0  -0.416    4.2963  -0.4572   0.0268
 KTC  C5   C  CH2    0  -0.415    5.5278   0.4410   0.0267
 KTC  C4   C  CH2    0  -0.412    6.8329  -0.3435  -0.0169
 KTC  C3   C  CH2    0  -0.412    8.0707   0.5453  -0.0214
 KTC  C2   C  CH2    0  -0.407    9.3733  -0.2434  -0.0668
 KTC  C1   C  CH2    0  -0.419   10.6164   0.6383  -0.0703
 KTC  C    C  CH3    0  -0.662   11.9076  -0.1665  -0.1269
 KTC  H2   H  HCH2   0   0.217   -8.4827  -1.0417   0.7837
 KTC  H3   H  HCH2   0   0.213   -8.4133  -1.0528  -0.9522
 KTC  H4   H  HCH2   0   0.199   -7.1163   1.1096  -0.9061
 KTC  H5   H  HCH2   0   0.200   -7.1695   1.0920   0.8390
 KTC  H6   H  HCH2   0   0.202   -5.9371  -1.0869   0.8584
 KTC  H7   H  HCH2   0   0.202   -5.8964  -1.0808  -0.8907
 KTC  H8   H  HCH2   0   0.204   -4.5885   1.0556  -0.8528
 KTC  H9   H  HCH2   0   0.205   -4.6202   1.0430   0.8970
 KTC  H10  H  HCH2   0   0.207   -3.3814  -1.1309   0.9072
 KTC  H11  H  HCH2   0   0.207   -3.3637  -1.1317  -0.8433
 KTC  H12  H  HCH2   0   0.210   -2.0534   1.0002  -0.8346
 KTC  H13  H  HCH2   0   0.210   -2.0690   1.0044   0.9160
 KTC  H14  H  HCH2   0   0.220   -0.8367  -1.1720   0.9360
 KTC  H15  H  HCH2   0   0.220   -0.8315  -1.1882  -0.8145
 KTC  H16  H  HCH2   0   0.262    0.4715   0.9711  -0.8243
 KTC  H17  H  HCH2   0   0.261    0.4700   0.9873   0.9112
 KTC  H18  H  HCH2   0   0.261    2.9579   1.0392  -0.7808
 KTC  H19  H  HCH2   0   0.263    2.9763   0.9845   0.9537
 KTC  H20  H  HCH2   0   0.220    4.3410  -1.1315   0.8866
 KTC  H21  H  HCH2   0   0.220    4.3128  -1.0933  -0.8628
 KTC  H22  H  HCH2   0   0.210    5.4834   1.1211  -0.8313
 KTC  H23  H  HCH2   0   0.210    5.5158   1.0778   0.9185
 KTC  H24  H  HCH2   0   0.208    6.8775  -1.0219   0.8425
 KTC  H25  H  HCH2   0   0.208    6.8424  -0.9824  -0.9073
 KTC  H26  H  HCH2   0   0.207    8.0264   1.2239  -0.8808
 KTC  H27  H  HCH2   0   0.207    8.0626   1.1839   0.8691
 KTC  H28  H  HCH2   0   0.206    9.4162  -0.9237   0.7915
 KTC  H29  H  HCH2   0   0.206    9.3807  -0.8819  -0.9578
 KTC  H30  H  HCH2   0   0.210   10.5716   1.3226  -0.9232
 KTC  H31  H  HCH2   0   0.210   10.6145   1.2691   0.8244
 KTC  H32  H  HCH3   0   0.215   11.9899  -0.8387   0.7296
 KTC  H33  H  HCH3   0   0.215   11.9488  -0.7792  -1.0297
 KTC  H34  H  HCH3   0   0.225   12.7870   0.4788  -0.1255

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
 KTC  C2   C3   single  1.523  0.020  1.523
 KTC  C2   C1   single  1.524  0.020  1.524
 KTC  C    C1   single  1.523  0.020  1.523
 KTC  C3   C4   single  1.524  0.020  1.524
 KTC  C4   C5   single  1.523  0.020  1.523
 KTC  C5   C6   single  1.524  0.020  1.524
 KTC  C6   C7   single  1.520  0.020  1.520
 KTC  O2   C8   double  1.211  0.020  1.211
 KTC  C7   C8   single  1.509  0.020  1.509
 KTC  C8   C9   single  1.509  0.020  1.509
 KTC  C9   C10  single  1.520  0.020  1.520
 KTC  C10  C11  single  1.524  0.020  1.524
 KTC  C12  C11  single  1.523  0.020  1.523
 KTC  C12  C13  single  1.524  0.020  1.524
 KTC  C14  C13  single  1.524  0.020  1.524
 KTC  C14  C15  single  1.524  0.020  1.524
 KTC  C15  C16  single  1.520  0.020  1.520
 KTC  C16  C17  single  1.539  0.020  1.539
 KTC  O    C17  deloc   1.247  0.020  1.247
 KTC  C17  O1   deloc   1.250  0.020  1.250
 KTC  C16  H2   single  0.970  0.020  1.090
 KTC  C16  H3   single  0.970  0.020  1.090
 KTC  C15  H4   single  0.970  0.020  1.090
 KTC  C15  H5   single  0.970  0.020  1.090
 KTC  C14  H6   single  0.970  0.020  1.090
 KTC  C14  H7   single  0.970  0.020  1.090
 KTC  C13  H8   single  0.970  0.020  1.090
 KTC  C13  H9   single  0.970  0.020  1.090
 KTC  C12  H10  single  0.970  0.020  1.090
 KTC  C12  H11  single  0.970  0.020  1.090
 KTC  C11  H12  single  0.970  0.020  1.090
 KTC  C11  H13  single  0.970  0.020  1.090
 KTC  C10  H14  single  0.970  0.020  1.090
 KTC  C10  H15  single  0.970  0.020  1.090
 KTC  C9   H16  single  0.970  0.020  1.090
 KTC  C9   H17  single  0.970  0.020  1.090
 KTC  C7   H18  single  0.970  0.020  1.090
 KTC  C7   H19  single  0.970  0.020  1.090
 KTC  C6   H20  single  0.970  0.020  1.090
 KTC  C6   H21  single  0.970  0.020  1.090
 KTC  C5   H22  single  0.970  0.020  1.090
 KTC  C5   H23  single  0.970  0.020  1.090
 KTC  C4   H24  single  0.970  0.020  1.090
 KTC  C4   H25  single  0.970  0.020  1.090
 KTC  C3   H26  single  0.970  0.020  1.090
 KTC  C3   H27  single  0.970  0.020  1.090
 KTC  C2   H28  single  0.970  0.020  1.090
 KTC  C2   H29  single  0.970  0.020  1.090
 KTC  C1   H30  single  0.970  0.020  1.090
 KTC  C1   H31  single  0.970  0.020  1.090
 KTC  C    H32  single  0.970  0.020  1.090
 KTC  C    H33  single  0.970  0.020  1.090
 KTC  C    H34  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
 KTC  C16  C17  O    117.97  3.000
 KTC  O    C17  O1   126.09  3.000
 KTC  C16  C17  O1   115.94  3.000
 KTC  H3   C16  H2   104.74  3.000
 KTC  H3   C16  C15  109.63  3.000
 KTC  H2   C16  C15  109.46  3.000
 KTC  H3   C16  C17  108.26  3.000
 KTC  H2   C16  C17  107.93  3.000
 KTC  C15  C16  C17  116.19  3.000
 KTC  H5   C15  H4   105.84  3.000
 KTC  H5   C15  C14  109.22  3.000
 KTC  H4   C15  C14  109.06  3.000
 KTC  H5   C15  C16  109.85  3.000
 KTC  H4   C15  C16  109.78  3.000
 KTC  C14  C15  C16  112.85  3.000
 KTC  H7   C14  H6   105.86  3.000
 KTC  H7   C14  C13  109.20  3.000
 KTC  H6   C14  C13  109.33  3.000
 KTC  H7   C14  C15  109.45  3.000
 KTC  H6   C14  C15  109.51  3.000
 KTC  C13  C14  C15  113.23  3.000
 KTC  H9   C13  H8   105.96  3.000
 KTC  H9   C13  C12  109.38  3.000
 KTC  H8   C13  C12  109.25  3.000
 KTC  H9   C13  C14  109.38  3.000
 KTC  H8   C13  C14  109.27  3.000
 KTC  C12  C13  C14  113.34  3.000
 KTC  H11  C12  H10  106.01  3.000
 KTC  H11  C12  C11  109.27  3.000
 KTC  H10  C12  C11  109.40  3.000
 KTC  H11  C12  C13  109.29  3.000
 KTC  H10  C12  C13  109.38  3.000
 KTC  C11  C12  C13  113.23  3.000
 KTC  H13  C11  H12  106.02  3.000
 KTC  H13  C11  C10  109.49  3.000
 KTC  H12  C11  C10  109.43  3.000
 KTC  H13  C11  C12  109.38  3.000
 KTC  H12  C11  C12  109.31  3.000
 KTC  C10  C11  C12  112.97  3.000
 KTC  H15  C10  H14  106.31  3.000
 KTC  H15  C10  C9   109.82  3.000
 KTC  H14  C10  C9   109.88  3.000
 KTC  H15  C10  C11  109.29  3.000
 KTC  H14  C10  C11  109.33  3.000
 KTC  C9   C10  C11  112.04  3.000
 KTC  H17  C9   H16  104.64  3.000
 KTC  H17  C9   C8   107.70  3.000
 KTC  H16  C9   C8   107.56  3.000
 KTC  H17  C9   C10  110.57  3.000
 KTC  H16  C9   C10  110.47  3.000
 KTC  C8   C9   C10  115.30  3.000
 KTC  C7   C8   O2   122.17  3.000
 KTC  C7   C8   C9   115.64  3.000
 KTC  O2   C8   C9   122.18  3.000
 KTC  H19  C7   H18  104.64  3.000
 KTC  H19  C7   C6   110.52  3.000
 KTC  H18  C7   C6   110.59  3.000
 KTC  H19  C7   C8   107.50  3.000
 KTC  H18  C7   C8   107.74  3.000
 KTC  C6   C7   C8   115.26  3.000
 KTC  H21  C6   H20  106.28  3.000
 KTC  H21  C6   C5   109.29  3.000
 KTC  H20  C6   C5   109.29  3.000
 KTC  H21  C6   C7   109.84  3.000
 KTC  H20  C6   C7   109.87  3.000
 KTC  C5   C6   C7   112.10  3.000
 KTC  H23  C5   H22  106.03  3.000
 KTC  H23  C5   C4   109.39  3.000
 KTC  H22  C5   C4   109.39  3.000
 KTC  H23  C5   C6   109.48  3.000
 KTC  H22  C5   C6   109.45  3.000
 KTC  C4   C5   C6   112.88  3.000
 KTC  H25  C4   H24  106.02  3.000
 KTC  H25  C4   C3   109.30  3.000
 KTC  H24  C4   C3   109.29  3.000
 KTC  H25  C4   C5   109.32  3.000
 KTC  H24  C4   C5   109.34  3.000
 KTC  C3   C4   C5   113.30  3.000
 KTC  H27  C3   H26  106.03  3.000
 KTC  H27  C3   C2   109.40  3.000
 KTC  H26  C3   C2   109.38  3.000
 KTC  H27  C3   C4   109.36  3.000
 KTC  H26  C3   C4   109.31  3.000
 KTC  C2   C3   C4   113.12  3.000
 KTC  H29  C2   H28  105.94  3.000
 KTC  H29  C2   C1   109.24  3.000
 KTC  H28  C2   C1   109.20  3.000
 KTC  H29  C2   C3   109.36  3.000
 KTC  H28  C2   C3   109.37  3.000
 KTC  C1   C2   C3   113.45  3.000
 KTC  H31  C1   H30  106.05  3.000
 KTC  H31  C1   C    109.66  3.000
 KTC  H30  C1   C    109.64  3.000
 KTC  H31  C1   C2   109.27  3.000
 KTC  H30  C1   C2   109.28  3.000
 KTC  C    C1   C2   112.71  3.000
 KTC  H34  C    H33  107.62  3.000
 KTC  H34  C    H32  107.60  3.000
 KTC  H33  C    H32  107.47  3.000
 KTC  H34  C    C1   111.78  3.000
 KTC  H33  C    C1   111.06  3.000
 KTC  H32  C    C1   111.11  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
 KTC  Var_01  C15  C16  C17  O1    174.90  30.0  2
 KTC  Var_02  C14  C15  C16  C17  -179.04  30.0  1
 KTC  Var_03  C13  C14  C15  C16   179.28  30.0  1
 KTC  Var_04  C12  C13  C14  C15  -179.49  30.0  3
 KTC  Var_05  C11  C12  C13  C14   179.17  30.0  1
 KTC  Var_06  C10  C11  C12  C13  -179.92  30.0  3
 KTC  Var_07  C9   C10  C11  C12   179.37  30.0  1
 KTC  Var_08  C8   C9   C10  C11  -179.77  30.0  1
 KTC  Var_09  O2   C8   C9   C10     0.53  30.0  1
 KTC  Var_10  C6   C7   C8   C9   -178.16  30.0  2
 KTC  Var_11  C5   C6   C7   C8    179.53  30.0  1
 KTC  Var_12  C4   C5   C6   C7   -179.76  30.0  1
 KTC  Var_13  C3   C4   C5   C6    179.84  30.0  1
 KTC  Var_14  C2   C3   C4   C5   -179.93  30.0  1
 KTC  Var_15  C1   C2   C3   C4   -179.95  30.0  1
 KTC  Var_16  C    C1   C2   C3   -179.54  30.0  3
 KTC  Var_17  H32  C    C1   C2    -59.60  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
 KTC  plan-1  C9   0.020
 KTC  plan-1  C8   0.020
 KTC  plan-1  O2   0.020
 KTC  plan-1  C7   0.020
 KTC  plan-2  O1   0.020
 KTC  plan-2  C17  0.020
 KTC  plan-2  O    0.020
 KTC  plan-2  C16  0.020

