# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:59:51 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: methyl (3S)-hexahydropyridazine-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H]1CCCNN1
#
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
 UM7  UM7  'methyl (3S)-hexahydropyridazine-3-carboxylate'  ligand  22  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UM7
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
 UM7  C21  C  CH2   0  -0.299  20.5549  12.7541  50.2543
 UM7  N22  N  NH1   0  -0.472  22.2607  11.1718  49.7395
 UM7  C23  C  CH1   0  -0.212  23.0544  12.1569  49.0286
 UM7  C27  C  CH3   0  -0.425  26.6634  12.2969  48.3059
 UM7  C19  C  CH2   0  -0.449  22.8143  13.5854  49.5482
 UM7  C20  C  CH2   0  -0.438  21.3172  13.8837  49.5766
 UM7  C24  C  C     0   0.597  24.5159  11.7876  49.1280
 UM7  N18  N  NH1   0  -0.477  20.8969  11.5062  49.5915
 UM7  O26  O  O2    0  -0.453  25.2507  12.5065  48.2932
 UM7  H1   H  HCH2  0   0.238  19.4778  12.9084  50.1640
 UM7  H2   H  HCH2  0   0.197  20.7933  12.7351  51.3302
 UM7  H8   H  HNH1  0   0.331  22.5228  11.1985  50.7263
 UM7  H9   H  HCH1  0   0.273  22.7601  12.1142  47.9742
 UM7  H10  H  HCH3  0   0.253  27.0703  12.9663  47.5540
 UM7  H11  H  HCH3  0   0.240  27.0930  12.5403  49.2773
 UM7  H12  H  HCH3  0   0.240  26.9159  11.2687  48.0483
 UM7  H26  H  HCH2  0   0.228  23.2215  13.6677  50.5620
 UM7  H27  H  HCH2  0   0.249  23.3389  14.3169  48.9318
 UM7  H28  H  HCH2  0   0.224  20.9457  14.0008  48.5547
 UM7  H29  H  HCH2  0   0.239  21.1340  14.8268  50.0948
 UM7  H3   H  HNH1  0   0.363  20.3549  10.7366  49.9590
 UM7  O25  O  O     0  -0.447  24.9695  10.9642  49.8822

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
 UM7  C21  N18  single  1.454  0.020  1.454
 UM7  C21  C20  single  1.522  0.020  1.522
 UM7  N22  N18  single  1.412  0.020  1.412
 UM7  N22  C23  single  1.451  0.020  1.451
 UM7  C23  C19  single  1.539  0.020  1.539
 UM7  C23  C24  single  1.511  0.020  1.511
 UM7  O25  C24  double  1.205  0.020  1.205
 UM7  C27  O26  single  1.428  0.020  1.428
 UM7  C19  C20  single  1.527  0.020  1.527
 UM7  C24  O26  single  1.324  0.020  1.324
 UM7  C21  H1   single  0.970  0.020  1.090
 UM7  C21  H2   single  0.970  0.020  1.090
 UM7  N22  H8   single  0.890  0.020  1.040
 UM7  C23  H9   single  0.970  0.020  1.090
 UM7  C27  H10  single  0.970  0.020  1.090
 UM7  C27  H11  single  0.970  0.020  1.090
 UM7  C27  H12  single  0.970  0.020  1.090
 UM7  C19  H26  single  0.970  0.020  1.090
 UM7  C19  H27  single  0.970  0.020  1.090
 UM7  C20  H28  single  0.970  0.020  1.090
 UM7  C20  H29  single  0.970  0.020  1.090
 UM7  N18  H3   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
 UM7  H2   C21  H1   107.25  3.000
 UM7  H2   C21  N18  112.30  3.000
 UM7  H1   C21  N18  108.40  3.000
 UM7  H2   C21  C20  109.82  3.000
 UM7  H1   C21  C20  110.63  3.000
 UM7  N18  C21  C20  108.44  3.000
 UM7  H8   N22  N18  110.06  3.000
 UM7  H8   N22  C23  108.37  3.000
 UM7  N18  N22  C23  108.43  3.000
 UM7  H9   C23  C24  108.28  3.000
 UM7  H9   C23  C19  108.61  3.000
 UM7  C24  C23  C19  110.83  3.000
 UM7  H9   C23  N22  107.35  3.000
 UM7  C24  C23  N22  109.33  3.000
 UM7  C19  C23  N22  112.30  3.000
 UM7  H12  C27  H11  109.27  3.000
 UM7  H12  C27  H10  109.34  3.000
 UM7  H11  C27  H10  109.38  3.000
 UM7  H12  C27  O26  111.45  3.000
 UM7  H11  C27  O26  111.41  3.000
 UM7  H10  C27  O26  105.90  3.000
 UM7  H27  C19  H26  107.08  3.000
 UM7  H27  C19  C20  110.55  3.000
 UM7  H26  C19  C20  109.42  3.000
 UM7  H27  C19  C23  110.90  3.000
 UM7  H26  C19  C23  108.91  3.000
 UM7  C20  C19  C23  109.92  3.000
 UM7  H29  C20  H28  107.11  3.000
 UM7  H29  C20  C19  110.01  3.000
 UM7  H28  C20  C19  109.67  3.000
 UM7  H29  C20  C21  110.23  3.000
 UM7  H28  C20  C21  108.99  3.000
 UM7  C19  C20  C21  110.75  3.000
 UM7  O26  C24  O25  123.82  3.000
 UM7  O26  C24  C23  111.26  3.000
 UM7  O25  C24  C23  124.91  3.000
 UM7  H3   N18  N22  107.44  3.000
 UM7  H3   N18  C21  111.21  3.000
 UM7  N22  N18  C21  112.51  3.000
 UM7  C24  O26  C27  117.62  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
 UM7  Var_01  C23  N22  N18  C21  -66.34  30.0  1
 UM7  Var_02  C23  C19  C20  C21   48.62  30.0  1
 UM7  Var_03  C20  C21  N18  N22   64.14  30.0  1
 UM7  Var_04  N18  C21  C20  C19  -54.20  30.0  1
 UM7  Var_05  H10  C27  O26  C24  179.46  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
 UM7  chir_01  C23  N22  C19  C24  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
 UM7  plan-1  C23  0.020
 UM7  plan-1  C24  0.020
 UM7  plan-1  O26  0.020
 UM7  plan-1  O25  0.020

