# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:34:08 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CC1CCCCC1)Nn2cnnc2
#
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
 O2D  O2D  2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide  ligand  31  15  .  2021-08-17  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O2D
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
 O2D  N1   N  NC1   0  -0.531   1.3125   0.7389   0.5274
 O2D  N3   N  N     0  -0.316   4.0265  -1.4126   0.2128
 O2D  C4   C  CH2   0  -0.425  -1.9164  -0.6277   0.4664
 O2D  C5   C  CH2   0  -0.428  -3.1090  -1.5639   0.2950
 O2D  C6   C  CH2   0  -0.431  -4.4288  -0.8209   0.4667
 O2D  C7   C  CH2   0  -0.434  -4.5109   0.3669  -0.4855
 O2D  C8   C  CH2   0  -0.415  -3.3193   1.3032  -0.3087
 O2D  C10  C  CR15  0   0.108   3.7100   0.7132   0.1416
 O2D  C1   C  C     0   0.549   0.5018   0.8830  -0.5629
 O2D  C2   C  CH2   0  -0.559  -0.8217   1.5356  -0.2700
 O2D  C3   C  CH1   0  -0.236  -1.9907   0.5680  -0.4835
 O2D  C9   C  CR15  0   0.106   2.7654  -1.2054   0.4268
 O2D  N2   N  NR5   0  -0.261   2.5150   0.1273   0.4020
 O2D  N4   N  N     0  -0.317   4.6243  -0.1991   0.0333
 O2D  O1   O  O     0  -0.445   0.8409   0.4941  -1.6602
 O2D  H1   H  HNC1  0   0.438   1.0352   1.0136   1.4579
 O2D  H3   H  HCH2  0   0.229  -0.9903  -1.1900   0.3141
 O2D  H4   H  HCH2  0   0.211  -3.0749  -2.0149  -0.7029
 O2D  H5   H  HCH2  0   0.229  -3.0390  -2.3877   1.0092
 O2D  H6   H  HCH2  0   0.227  -5.2692  -1.4997   0.3018
 O2D  H7   H  HCH2  0   0.209  -4.5147  -0.4658   1.4996
 O2D  H8   H  HCH2  0   0.211  -4.5305  -0.0001  -1.5174
 O2D  H9   H  HCH2  0   0.228  -5.4430   0.9162  -0.3338
 O2D  H10  H  HCH2  0   0.231  -3.3809   2.1313  -1.0204
 O2D  H11  H  HCH2  0   0.210  -3.3514   1.7498   0.6925
 O2D  H12  H  HCR5  0   0.317   3.8400   1.7802   0.0548
 O2D  H13  H  HCH2  0   0.254  -0.8502   1.9315   0.7490
 O2D  H14  H  HCH2  0   0.284  -0.9181   2.3884  -0.9469
 O2D  H15  H  HCH1  0   0.230  -1.9415   0.1961  -1.5139
 O2D  H16  H  HCR5  0   0.315   2.0054  -1.9490   0.6081
 O2D  H2   H  HCH2  0   0.213  -1.8902  -0.2576   1.4984

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
 O2D  N4   C10  aromatic  1.296  0.020  1.296
 O2D  N4   N3   aromatic  1.365  0.020  1.365
 O2D  C10  N2   aromatic  1.356  0.020  1.356
 O2D  N3   C9   aromatic  1.296  0.020  1.296
 O2D  N2   C9   aromatic  1.356  0.020  1.356
 O2D  N2   N1   single    1.355  0.020  1.355
 O2D  N1   C1   single    1.366  0.020  1.366
 O2D  C1   C2   single    1.504  0.020  1.504
 O2D  C1   O1   double    1.213  0.020  1.213
 O2D  C2   C3   single    1.532  0.020  1.532
 O2D  C3   C8   single    1.528  0.020  1.528
 O2D  C3   C4   single    1.529  0.020  1.529
 O2D  C8   C7   single    1.526  0.020  1.526
 O2D  C4   C5   single    1.526  0.020  1.526
 O2D  C7   C6   single    1.525  0.020  1.525
 O2D  C5   C6   single    1.524  0.020  1.524
 O2D  N1   H1   single    0.860  0.020  1.020
 O2D  C4   H2   single    0.970  0.020  1.090
 O2D  C4   H3   single    0.970  0.020  1.090
 O2D  C5   H4   single    0.970  0.020  1.090
 O2D  C5   H5   single    0.970  0.020  1.090
 O2D  C6   H6   single    0.970  0.020  1.090
 O2D  C6   H7   single    0.970  0.020  1.090
 O2D  C7   H8   single    0.970  0.020  1.090
 O2D  C7   H9   single    0.970  0.020  1.090
 O2D  C8   H10  single    0.970  0.020  1.090
 O2D  C8   H11  single    0.970  0.020  1.090
 O2D  C10  H12  single    0.930  0.020  1.080
 O2D  C2   H13  single    0.970  0.020  1.090
 O2D  C2   H14  single    0.970  0.020  1.090
 O2D  C3   H15  single    0.970  0.020  1.090
 O2D  C9   H16  single    0.930  0.020  1.080

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
 O2D  H1   N1   N2   116.89  3.000
 O2D  H1   N1   C1   122.96  3.000
 O2D  N2   N1   C1   120.02  3.000
 O2D  N4   N3   C9   107.81  3.000
 O2D  H3   C4   H2   106.51  3.000
 O2D  H3   C4   C3   110.89  3.000
 O2D  H2   C4   C3   108.78  3.000
 O2D  H3   C4   C5   109.31  3.000
 O2D  H2   C4   C5   109.36  3.000
 O2D  C3   C4   C5   111.85  3.000
 O2D  H5   C5   H4   106.44  3.000
 O2D  H5   C5   C6   110.45  3.000
 O2D  H4   C5   C6   109.28  3.000
 O2D  H5   C5   C4   109.83  3.000
 O2D  H4   C5   C4   109.30  3.000
 O2D  C6   C5   C4   111.41  3.000
 O2D  H7   C6   H6   106.46  3.000
 O2D  H7   C6   C7   109.40  3.000
 O2D  H6   C6   C7   110.38  3.000
 O2D  H7   C6   C5   109.39  3.000
 O2D  H6   C6   C5   110.25  3.000
 O2D  C7   C6   C5   110.86  3.000
 O2D  H9   C7   H8   106.50  3.000
 O2D  H9   C7   C8   109.98  3.000
 O2D  H8   C7   C8   109.20  3.000
 O2D  H9   C7   C6   110.54  3.000
 O2D  H8   C7   C6   109.17  3.000
 O2D  C8   C7   C6   111.32  3.000
 O2D  H11  C8   H10  106.51  3.000
 O2D  H11  C8   C3   109.01  3.000
 O2D  H10  C8   C3   109.80  3.000
 O2D  H11  C8   C7   109.44  3.000
 O2D  H10  C8   C7   110.20  3.000
 O2D  C3   C8   C7   111.74  3.000
 O2D  H12  C10  N4   127.21  3.000
 O2D  H12  C10  N2   123.31  3.000
 O2D  N4   C10  N2   109.48  3.000
 O2D  O1   C1   C2   124.15  3.000
 O2D  O1   C1   N1   121.49  3.000
 O2D  C2   C1   N1   114.35  3.000
 O2D  H14  C2   H13  107.00  3.000
 O2D  H14  C2   C3   109.81  3.000
 O2D  H13  C2   C3   109.78  3.000
 O2D  H14  C2   C1   107.18  3.000
 O2D  H13  C2   C1   111.19  3.000
 O2D  C3   C2   C1   111.72  3.000
 O2D  H15  C3   C2   108.11  3.000
 O2D  H15  C3   C8   108.04  3.000
 O2D  C2   C3   C8   110.09  3.000
 O2D  H15  C3   C4   108.44  3.000
 O2D  C8   C3   C4   110.33  3.000
 O2D  C2   C3   C4   111.72  3.000
 O2D  H16  C9   N2   123.40  3.000
 O2D  H16  C9   N3   127.10  3.000
 O2D  N2   C9   N3   109.50  3.000
 O2D  C9   N2   C10  105.39  3.000
 O2D  C9   N2   N1   127.28  3.000
 O2D  C10  N2   N1   127.22  3.000
 O2D  C10  N4   N3   107.82  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
 O2D  CONST_01  N2   C10  N4  N3      0.00   0.0  0
 O2D  CONST_02  C10  N2   C9  N3      0.00   0.0  0
 O2D  CONST_03  C9   N3   N4  C10     0.00   0.0  0
 O2D  CONST_04  N4   C10  N2  C9      0.00   0.0  0
 O2D  CONST_05  N4   N3   C9  N2      0.00   0.0  0
 O2D  CONST_06  N4   C10  N2  N1    180.00   0.0  0
 O2D  CONST_07  N3   C9   N2  N1    180.00   0.0  0
 O2D  CONST_08  H12  C10  N4  N3    180.00   0.0  0
 O2D  CONST_09  H16  C9   N2  C10   180.00   0.0  0
 O2D  CONST_13  N2   N1   C1  C2    180.00   0.0  0
 O2D  CONST_14  O1   C1   N1  N2      0.00   0.0  0
 O2D  Var_01    C7   C6   C5  C4     55.26  30.0  1
 O2D  Var_02    C8   C7   C6  C5    -55.46  30.0  1
 O2D  Var_03    C3   C8   C7  C6     55.92  30.0  1
 O2D  Var_04    C3   C4   C5  C6    -55.53  30.0  1
 O2D  Var_05    C3   C2   C1  N1   -114.03  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
 O2D  chir_01  C3  C2  C8  C4  positiv

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
 O2D  plan-1  N1   0.020
 O2D  plan-1  N3   0.020
 O2D  plan-1  C10  0.020
 O2D  plan-1  C9   0.020
 O2D  plan-1  N2   0.020
 O2D  plan-1  N4   0.020
 O2D  plan-1  H12  0.020
 O2D  plan-1  H16  0.020
 O2D  plan-2  N1   0.020
 O2D  plan-2  C1   0.020
 O2D  plan-2  C2   0.020
 O2D  plan-2  N2   0.020
 O2D  plan-2  O1   0.020
 O2D  plan-2  H1   0.020

