# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:27:17 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: [(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)OC[C@H](N)C=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
 K4Q  K4Q  '[(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate'  ligand  36  15  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K4Q
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
 K4Q  C01  C  CH3   0  -0.659  -63.6010   5.6946  -28.3244
 K4Q  C02  C  CH2   0  -0.417  -62.8700   6.8398  -27.6378
 K4Q  C03  C  CH2   0  -0.405  -61.3549   6.7144  -27.7299
 K4Q  C04  C  CH2   0  -0.411  -60.6136   7.8646  -27.0611
 K4Q  C05  C  CH2   0  -0.412  -59.1005   7.7514  -27.1857
 K4Q  C06  C  CH2   0  -0.414  -58.3635   8.9179  -26.5401
 K4Q  C07  C  CH2   0  -0.637  -56.8605   8.8068  -26.7406
 K4Q  C08  C  C     0   0.580  -56.0854   9.9516  -26.1450
 K4Q  C11  C  CH2   0  -0.168  -54.0631   8.9317  -26.9970
 K4Q  C12  C  CH1   0  -0.246  -52.5990   9.3149  -27.0118
 K4Q  C14  C  C1    0   0.163  -52.3379  10.5716  -27.8236
 K4Q  N13  N  NH2   0  -0.787  -52.0476   9.3805  -25.6724
 K4Q  O09  O  O     0  -0.431  -56.5873  10.8657  -25.5432
 K4Q  O10  O  O2    0  -0.447  -54.7588   9.9601  -26.2921
 K4Q  O15  O  O     0  -0.365  -53.0964  11.0502  -28.6260
 K4Q  H1   H  HCH3  0   0.224  -64.6833   5.8037  -28.2456
 K4Q  H2   H  HCH3  0   0.215  -63.3502   5.6475  -29.3857
 K4Q  H3   H  HCH3  0   0.215  -63.3332   4.7338  -27.8810
 K4Q  H4   H  HCH2  0   0.209  -63.1806   7.7910  -28.0809
 K4Q  H5   H  HCH2  0   0.209  -63.1667   6.8854  -26.5853
 K4Q  H6   H  HCH2  0   0.206  -61.0413   5.7667  -27.2783
 K4Q  H7   H  HCH2  0   0.205  -61.0597   6.6593  -28.7838
 K4Q  H8   H  HCH2  0   0.208  -60.9412   8.8120  -27.5026
 K4Q  H9   H  HCH2  0   0.208  -60.8919   7.9107  -26.0025
 K4Q  H10  H  HCH2  0   0.213  -58.7658   6.8112  -26.7346
 K4Q  H11  H  HCH2  0   0.211  -58.8286   7.6930  -28.2454
 K4Q  H12  H  HCH2  0   0.225  -58.7231   9.8567  -26.9691
 K4Q  H13  H  HCH2  0   0.226  -58.5979   8.9531  -25.4731
 K4Q  H14  H  HCH2  0   0.281  -56.4908   7.8682  -26.3127
 K4Q  H15  H  HCH2  0   0.278  -56.6342   8.7436  -27.8104
 K4Q  H16  H  HCH2  0   0.248  -54.4373   8.8317  -28.0175
 K4Q  H17  H  HCH2  0   0.260  -54.1788   7.9712  -26.4906
 K4Q  H18  H  HCH1  0   0.296  -52.0764   8.5099  -27.5450
 K4Q  H19  H  H     0   0.203  -51.3507  11.0307  -27.6210
 K4Q  H20  H  HNH2  0   0.364  -51.0378   9.4276  -25.7055
 K4Q  H21  H  HNH2  0   0.354  -52.3646  10.2109  -25.1882

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
 K4Q  C01  C02  single  1.522  0.020  1.522
 K4Q  O15  C14  double  1.203  0.020  1.203
 K4Q  C03  C02  single  1.523  0.020  1.523
 K4Q  C03  C04  single  1.523  0.020  1.523
 K4Q  C04  C05  single  1.522  0.020  1.522
 K4Q  C11  C12  single  1.513  0.020  1.513
 K4Q  C11  O10  single  1.428  0.020  1.428
 K4Q  C06  C05  single  1.523  0.020  1.523
 K4Q  C06  C07  single  1.520  0.020  1.520
 K4Q  C12  C14  single  1.519  0.020  1.519
 K4Q  C12  N13  single  1.450  0.020  1.450
 K4Q  O09  C08  double  1.204  0.020  1.204
 K4Q  C07  C08  single  1.505  0.020  1.505
 K4Q  C08  O10  single  1.335  0.020  1.335
 K4Q  C01  H1   single  0.970  0.020  1.090
 K4Q  C01  H2   single  0.970  0.020  1.090
 K4Q  C01  H3   single  0.970  0.020  1.090
 K4Q  C02  H4   single  0.970  0.020  1.090
 K4Q  C02  H5   single  0.970  0.020  1.090
 K4Q  C03  H6   single  0.970  0.020  1.090
 K4Q  C03  H7   single  0.970  0.020  1.090
 K4Q  C04  H8   single  0.970  0.020  1.090
 K4Q  C04  H9   single  0.970  0.020  1.090
 K4Q  C05  H10  single  0.970  0.020  1.090
 K4Q  C05  H11  single  0.970  0.020  1.090
 K4Q  C06  H12  single  0.970  0.020  1.090
 K4Q  C06  H13  single  0.970  0.020  1.090
 K4Q  C07  H14  single  0.970  0.020  1.090
 K4Q  C07  H15  single  0.970  0.020  1.090
 K4Q  C11  H16  single  0.970  0.020  1.090
 K4Q  C11  H17  single  0.970  0.020  1.090
 K4Q  C12  H18  single  0.970  0.020  1.090
 K4Q  C14  H19  single  0.930  0.020  1.080
 K4Q  N13  H20  single  0.890  0.020  1.040
 K4Q  N13  H21  single  0.890  0.020  1.040

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
 K4Q  H3   C01  H2   107.49  3.000
 K4Q  H3   C01  H1   107.58  3.000
 K4Q  H2   C01  H1   107.61  3.000
 K4Q  H3   C01  C02  111.17  3.000
 K4Q  H2   C01  C02  111.14  3.000
 K4Q  H1   C01  C02  111.64  3.000
 K4Q  H5   C02  H4   106.03  3.000
 K4Q  H5   C02  C03  109.34  3.000
 K4Q  H4   C02  C03  109.24  3.000
 K4Q  H5   C02  C01  109.57  3.000
 K4Q  H4   C02  C01  109.57  3.000
 K4Q  C03  C02  C01  112.86  3.000
 K4Q  H7   C03  H6   106.02  3.000
 K4Q  H7   C03  C04  109.22  3.000
 K4Q  H6   C03  C04  109.44  3.000
 K4Q  H7   C03  C02  109.28  3.000
 K4Q  H6   C03  C02  109.33  3.000
 K4Q  C04  C03  C02  113.29  3.000
 K4Q  H9   C04  H8   106.09  3.000
 K4Q  H9   C04  C05  109.56  3.000
 K4Q  H8   C04  C05  109.18  3.000
 K4Q  H9   C04  C03  109.42  3.000
 K4Q  H8   C04  C03  109.30  3.000
 K4Q  C05  C04  C03  113.06  3.000
 K4Q  H11  C05  H10  106.07  3.000
 K4Q  H11  C05  C06  109.31  3.000
 K4Q  H10  C05  C06  109.57  3.000
 K4Q  H11  C05  C04  109.25  3.000
 K4Q  H10  C05  C04  109.50  3.000
 K4Q  C06  C05  C04  112.90  3.000
 K4Q  H13  C06  H12  106.56  3.000
 K4Q  H13  C06  C07  110.06  3.000
 K4Q  H12  C06  C07  109.65  3.000
 K4Q  H13  C06  C05  109.55  3.000
 K4Q  H12  C06  C05  109.40  3.000
 K4Q  C07  C06  C05  111.49  3.000
 K4Q  H15  C07  H14  105.21  3.000
 K4Q  H15  C07  C08  108.90  3.000
 K4Q  H14  C07  C08  108.85  3.000
 K4Q  H15  C07  C06  109.71  3.000
 K4Q  H14  C07  C06  110.16  3.000
 K4Q  C08  C07  C06  113.66  3.000
 K4Q  O10  C08  O09  117.69  3.000
 K4Q  O10  C08  C07  118.23  3.000
 K4Q  O09  C08  C07  124.09  3.000
 K4Q  H17  C11  H16  108.46  3.000
 K4Q  H17  C11  O10  110.67  3.000
 K4Q  H16  C11  O10  111.13  3.000
 K4Q  H17  C11  C12  109.25  3.000
 K4Q  H16  C11  C12  110.23  3.000
 K4Q  O10  C11  C12  107.09  3.000
 K4Q  H18  C12  N13  107.51  3.000
 K4Q  H18  C12  C14  105.38  3.000
 K4Q  N13  C12  C14  113.01  3.000
 K4Q  H18  C12  C11  106.23  3.000
 K4Q  N13  C12  C11  111.74  3.000
 K4Q  C14  C12  C11  112.40  3.000
 K4Q  H19  C14  O15  121.27  3.000
 K4Q  H19  C14  C12  113.48  3.000
 K4Q  O15  C14  C12  125.25  3.000
 K4Q  H21  N13  H20  106.87  3.000
 K4Q  H21  N13  C12  111.10  3.000
 K4Q  H20  N13  C12  110.58  3.000
 K4Q  C11  O10  C08  122.29  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
 K4Q  Var_01  C04  C03  C02  C01   179.28  30.0  1
 K4Q  Var_02  C05  C04  C03  C02  -178.60  30.0  3
 K4Q  Var_03  C06  C05  C04  C03   178.84  30.0  3
 K4Q  Var_04  C07  C06  C05  C04  -177.29  30.0  1
 K4Q  Var_05  C08  C07  C06  C05   178.82  30.0  3
 K4Q  Var_06  O09  C08  C07  C06     1.24  30.0  3
 K4Q  Var_07  C12  C11  O10  C08   177.32  30.0  1
 K4Q  Var_08  H1   C01  C02  C03   179.94  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
 K4Q  chir_01  C12  C11  C14  N13  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
 K4Q  plan-1  C12  0.020
 K4Q  plan-1  C14  0.020
 K4Q  plan-1  O15  0.020
 K4Q  plan-1  H19  0.020
 K4Q  plan-2  C07  0.020
 K4Q  plan-2  C08  0.020
 K4Q  plan-2  O09  0.020
 K4Q  plan-2  O10  0.020

