# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 00:07:18 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: heptadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC(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
 X90  X90  'heptadecanoic acid       '  ligand  52  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_X90
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
 X90  O19   O  OC    -1  -0.635  -10.1014  -0.5333  -0.1743
 X90  C21   C  C      0   0.409   -9.0746   0.1691  -0.0521
 X90  O21   O  O      0  -0.610   -9.0430   1.4105   0.0605
 X90  C22   C  CH2    0  -0.581   -7.7369  -0.5919  -0.0329
 X90  C23   C  CH2    0  -0.402   -6.4795   0.2616  -0.0053
 X90  C24   C  CH2    0  -0.409   -5.2011  -0.5688   0.0010
 X90  C25   C  CH2    0  -0.410   -3.9342   0.2778   0.0142
 X90  C26   C  CH2    0  -0.411   -2.6543  -0.5488   0.0150
 X90  C27   C  CH2    0  -0.412   -1.3891   0.3005   0.0162
 X90  C28   C  CH2    0  -0.412   -0.1081  -0.5247   0.0118
 X90  C29   C  CH2    0  -0.412    1.1555   0.3268   0.0179
 X90  C30   C  CH2    0  -0.412    3.6998   0.3581   0.0083
 X90  C31   C  CH2    0  -0.412    4.9840  -0.4620   0.0004
 X90  C32   C  CH2    0  -0.411    6.2437   0.3954  -0.0005
 X90  C33   C  CH2    0  -0.412    7.5302  -0.4210  -0.0132
 X90  C34   C  CH2    0  -0.406    8.7871   0.4402  -0.0146
 X90  C35   C  CH2    0  -0.419   10.0774  -0.3707  -0.0247
 X90  C36   C  CH3    0  -0.662   11.3226   0.5057  -0.0262
 X90  C39   C  CH2    0  -0.412    2.4379  -0.4961   0.0080
 X90  H22   H  HCH2   0   0.217   -7.7426  -1.2621   0.8358
 X90  H22A  H  HCH2   0   0.213   -7.7095  -1.2603  -0.9015
 X90  H23   H  HCH2   0   0.199   -6.4670   0.9309  -0.8714
 X90  H23A  H  HCH2   0   0.200   -6.4911   0.9115   0.8749
 X90  H24   H  HCH2   0   0.202   -5.2013  -1.2343   0.8723
 X90  H24A  H  HCH2   0   0.201   -5.1870  -1.2250  -0.8772
 X90  H25   H  HCH2   0   0.204   -3.9347   0.9430  -0.8570
 X90  H25A  H  HCH2   0   0.204   -3.9442   0.9325   0.8933
 X90  H26   H  HCH2   0   0.205   -2.6490  -1.2099   0.8891
 X90  H26A  H  HCH2   0   0.205   -2.6475  -1.2069  -0.8615
 X90  H27   H  HCH2   0   0.206   -1.3966   0.9613  -0.8581
 X90  H27A  H  HCH2   0   0.206   -1.3943   0.9588   0.8924
 X90  H28   H  HCH2   0   0.206   -0.1017  -1.1908   0.8821
 X90  H28A  H  HCH2   0   0.206   -0.1009  -1.1777  -0.8684
 X90  H29   H  HCH2   0   0.206    1.1465   0.9943  -0.8513
 X90  H29A  H  HCH2   0   0.206    1.1495   0.9784   0.8991
 X90  H30   H  HCH2   0   0.206    3.6936   1.0138   0.8864
 X90  H30A  H  HCH2   0   0.206    3.6881   1.0214  -0.8641
 X90  H31   H  HCH2   0   0.206    4.9969  -1.1249   0.8730
 X90  H31A  H  HCH2   0   0.206    4.9906  -1.1178  -0.8777
 X90  H32   H  HCH2   0   0.206    6.2281   1.0612  -0.8709
 X90  H32A  H  HCH2   0   0.206    6.2377   1.0485   0.8796
 X90  H33   H  HCH2   0   0.206    7.5469  -1.0861   0.8578
 X90  H33A  H  HCH2   0   0.206    7.5370  -1.0745  -0.8930
 X90  H34   H  HCH2   0   0.205    8.7708   1.1043  -0.8865
 X90  H34A  H  HCH2   0   0.205    8.7790   1.0956   0.8639
 X90  H35   H  HCH2   0   0.210   10.0949  -1.0332   0.8465
 X90  H35A  H  HCH2   0   0.210   10.0869  -1.0248  -0.9023
 X90  H36   H  HCH3   0   0.216   11.3458   1.1530  -0.9050
 X90  H36A  H  HCH3   0   0.215   11.3512   1.1481   0.8562
 X90  H36B  H  HCH3   0   0.225   12.2364  -0.0897  -0.0305
 X90  H39   H  HCH2   0   0.206    2.4494  -1.1611   0.8790
 X90  H39A  H  HCH2   0   0.206    2.4429  -1.1500  -0.8716

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
 X90  C21  O19   deloc   1.250  0.020  1.250
 X90  C22  C21   single  1.539  0.020  1.539
 X90  C21  O21   deloc   1.247  0.020  1.247
 X90  C23  C22   single  1.520  0.020  1.520
 X90  C22  H22   single  0.970  0.020  1.090
 X90  C22  H22A  single  0.970  0.020  1.090
 X90  C24  C23   single  1.524  0.020  1.524
 X90  C23  H23   single  0.970  0.020  1.090
 X90  C23  H23A  single  0.970  0.020  1.090
 X90  C25  C24   single  1.524  0.020  1.524
 X90  C24  H24   single  0.970  0.020  1.090
 X90  C24  H24A  single  0.970  0.020  1.090
 X90  C26  C25   single  1.524  0.020  1.524
 X90  C25  H25   single  0.970  0.020  1.090
 X90  C25  H25A  single  0.970  0.020  1.090
 X90  C27  C26   single  1.524  0.020  1.524
 X90  C26  H26   single  0.970  0.020  1.090
 X90  C26  H26A  single  0.970  0.020  1.090
 X90  C28  C27   single  1.524  0.020  1.524
 X90  C27  H27   single  0.970  0.020  1.090
 X90  C27  H27A  single  0.970  0.020  1.090
 X90  C29  C28   single  1.524  0.020  1.524
 X90  C28  H28   single  0.970  0.020  1.090
 X90  C28  H28A  single  0.970  0.020  1.090
 X90  C39  C29   single  1.524  0.020  1.524
 X90  C29  H29   single  0.970  0.020  1.090
 X90  C29  H29A  single  0.970  0.020  1.090
 X90  C31  C30   single  1.524  0.020  1.524
 X90  C30  C39   single  1.524  0.020  1.524
 X90  C30  H30   single  0.970  0.020  1.090
 X90  C30  H30A  single  0.970  0.020  1.090
 X90  C32  C31   single  1.524  0.020  1.524
 X90  C31  H31   single  0.970  0.020  1.090
 X90  C31  H31A  single  0.970  0.020  1.090
 X90  C33  C32   single  1.524  0.020  1.524
 X90  C32  H32   single  0.970  0.020  1.090
 X90  C32  H32A  single  0.970  0.020  1.090
 X90  C34  C33   single  1.524  0.020  1.524
 X90  C33  H33   single  0.970  0.020  1.090
 X90  C33  H33A  single  0.970  0.020  1.090
 X90  C35  C34   single  1.524  0.020  1.524
 X90  C34  H34   single  0.970  0.020  1.090
 X90  C34  H34A  single  0.970  0.020  1.090
 X90  C36  C35   single  1.523  0.020  1.523
 X90  C35  H35   single  0.970  0.020  1.090
 X90  C35  H35A  single  0.970  0.020  1.090
 X90  C36  H36   single  0.970  0.020  1.090
 X90  C36  H36A  single  0.970  0.020  1.090
 X90  C36  H36B  single  0.970  0.020  1.090
 X90  C39  H39   single  0.970  0.020  1.090
 X90  C39  H39A  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
 X90  C22   C21  O21   117.98  3.000
 X90  O21   C21  O19   126.09  3.000
 X90  C22   C21  O19   115.93  3.000
 X90  H22A  C22  H22   104.77  3.000
 X90  H22A  C22  C23   109.64  3.000
 X90  H22   C22  C23   109.44  3.000
 X90  H22A  C22  C21   108.26  3.000
 X90  H22   C22  C21   107.90  3.000
 X90  C23   C22  C21   116.21  3.000
 X90  H23A  C23  H23   105.87  3.000
 X90  H23A  C23  C24   109.22  3.000
 X90  H23   C23  C24   109.07  3.000
 X90  H23A  C23  C22   109.83  3.000
 X90  H23   C23  C22   109.78  3.000
 X90  C24   C23  C22   112.83  3.000
 X90  H24A  C24  H24   105.86  3.000
 X90  H24A  C24  C25   109.20  3.000
 X90  H24   C24  C25   109.30  3.000
 X90  H24A  C24  C23   109.48  3.000
 X90  H24   C24  C23   109.50  3.000
 X90  C25   C24  C23   113.24  3.000
 X90  H25A  C25  H25   105.96  3.000
 X90  H25A  C25  C26   109.35  3.000
 X90  H25   C25  C26   109.27  3.000
 X90  H25A  C25  C24   109.34  3.000
 X90  H25   C25  C24   109.26  3.000
 X90  C26   C25  C24   113.39  3.000
 X90  H26A  C26  H26   106.00  3.000
 X90  H26A  C26  C27   109.28  3.000
 X90  H26   C26  C27   109.36  3.000
 X90  H26A  C26  C25   109.30  3.000
 X90  H26   C26  C25   109.37  3.000
 X90  C27   C26  C25   113.27  3.000
 X90  H27A  C27  H27   106.00  3.000
 X90  H27A  C27  C28   109.36  3.000
 X90  H27   C27  C28   109.27  3.000
 X90  H27A  C27  C26   109.36  3.000
 X90  H27   C27  C26   109.26  3.000
 X90  C28   C27  C26   113.34  3.000
 X90  H28A  C28  H28   106.00  3.000
 X90  H28A  C28  C29   109.31  3.000
 X90  H28   C28  C29   109.36  3.000
 X90  H28A  C28  C27   109.30  3.000
 X90  H28   C28  C27   109.38  3.000
 X90  C29   C28  C27   113.24  3.000
 X90  H29A  C29  H29   105.99  3.000
 X90  H29A  C29  C39   109.33  3.000
 X90  H29   C29  C39   109.31  3.000
 X90  H29A  C29  C28   109.33  3.000
 X90  H29   C29  C28   109.29  3.000
 X90  C39   C29  C28   113.34  3.000
 X90  H30A  C30  H30   105.99  3.000
 X90  H30A  C30  C39   109.28  3.000
 X90  H30   C30  C39   109.32  3.000
 X90  H30A  C30  C31   109.31  3.000
 X90  H30   C30  C31   109.33  3.000
 X90  C39   C30  C31   113.35  3.000
 X90  H31A  C31  H31   106.01  3.000
 X90  H31A  C31  C32   109.34  3.000
 X90  H31   C31  C32   109.33  3.000
 X90  H31A  C31  C30   109.35  3.000
 X90  H31   C31  C30   109.35  3.000
 X90  C32   C31  C30   113.20  3.000
 X90  H32A  C32  H32   106.00  3.000
 X90  H32A  C32  C33   109.31  3.000
 X90  H32   C32  C33   109.32  3.000
 X90  H32A  C32  C31   109.29  3.000
 X90  H32   C32  C31   109.30  3.000
 X90  C33   C32  C31   113.36  3.000
 X90  H33A  C33  H33   106.02  3.000
 X90  H33A  C33  C34   109.34  3.000
 X90  H33   C33  C34   109.34  3.000
 X90  H33A  C33  C32   109.35  3.000
 X90  H33   C33  C32   109.35  3.000
 X90  C34   C33  C32   113.18  3.000
 X90  H34A  C34  H34   105.97  3.000
 X90  H34A  C34  C35   109.25  3.000
 X90  H34   C34  C35   109.26  3.000
 X90  H34A  C34  C33   109.34  3.000
 X90  H34   C34  C33   109.33  3.000
 X90  C35   C34  C33   113.44  3.000
 X90  H35A  C35  H35   106.04  3.000
 X90  H35A  C35  C36   109.64  3.000
 X90  H35   C35  C36   109.63  3.000
 X90  H35A  C35  C34   109.31  3.000
 X90  H35   C35  C34   109.29  3.000
 X90  C36   C35  C34   112.71  3.000
 X90  H36B  C36  H36A  107.60  3.000
 X90  H36B  C36  H36   107.61  3.000
 X90  H36A  C36  H36   107.53  3.000
 X90  H36B  C36  C35   111.77  3.000
 X90  H36A  C36  C35   111.06  3.000
 X90  H36   C36  C35   111.07  3.000
 X90  H39A  C39  H39   106.01  3.000
 X90  H39A  C39  C30   109.32  3.000
 X90  H39   C39  C30   109.34  3.000
 X90  H39A  C39  C29   109.35  3.000
 X90  H39   C39  C29   109.35  3.000
 X90  C30   C39  C29   113.22  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
 X90  Var_01  C23  C22  C21  O19   174.92  30.0  2
 X90  Var_02  C24  C23  C22  C21  -179.54  30.0  1
 X90  Var_03  C25  C24  C23  C22   179.41  30.0  1
 X90  Var_04  C26  C25  C24  C23  -179.77  30.0  1
 X90  Var_05  C27  C26  C25  C24   179.51  30.0  1
 X90  Var_06  C28  C27  C26  C25  -179.79  30.0  2
 X90  Var_07  C29  C28  C27  C26  -179.80  30.0  1
 X90  Var_08  C39  C29  C28  C27  -179.77  30.0  1
 X90  Var_09  C30  C39  C29  C28   179.76  30.0  1
 X90  Var_10  C31  C30  C39  C29   179.91  30.0  1
 X90  Var_11  C33  C32  C31  C30  -179.80  30.0  1
 X90  Var_12  C34  C33  C32  C31   179.97  30.0  2
 X90  Var_13  C39  C30  C31  C32   179.95  30.0  3
 X90  Var_14  C35  C34  C33  C32   179.89  30.0  1
 X90  Var_15  C36  C35  C34  C33   180.00  30.0  1
 X90  Var_16  H36  C36  C35  C34   -59.96  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
 X90  plan-1  O19  0.020
 X90  plan-1  C21  0.020
 X90  plan-1  O21  0.020
 X90  plan-1  C22  0.020

