# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:26:10 2020
#   Inital geometry file: a 60 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1NCCc2c(O)noc12
#
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
 HA7  HA7  'None                     '  ligand  21  13  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HA7
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
 HA7  C1   C  CR5   0   0.422  63.2293  66.4794  50.8263
 HA7  N1   N  N     0  -0.225  62.0632  66.1502  51.3056
 HA7  O1   O  O     0  -0.350  61.8591  66.9802  52.3839
 HA7  C2   C  CR56  0  -0.174  63.8382  67.5265  51.5669
 HA7  N2   N  NR16  0  -0.578  64.1019  69.7607  53.2030
 HA7  C3   C  C     0  -0.508  65.1181  68.2743  51.4417
 HA7  C4   C  C     0  -0.339  65.3083  69.1033  52.7203
 HA7  O4   O  OH1   0  -0.604  63.7781  65.8976  49.7703
 HA7  C5   C  CR16  0  -0.348  63.0279  68.8548  53.5450
 HA7  C6   C  CR56  0   0.439  62.9161  67.7783  52.5165
 HA7  C7   C  C     0   0.575  63.1934  68.2556  54.9393
 HA7  HN2  H  HNR6  0   0.370  63.7715  70.4375  52.5282
 HA7  H3   H  H     0   0.257  65.9663  67.5985  51.3123
 HA7  H3A  H  H     0   0.253  65.0949  68.9231  50.5612
 HA7  HO3  H  HOH1  0   0.485  63.6912  68.7316  56.6912
 HA7  H4   H  H     0   0.243  65.6888  68.4564  53.5161
 HA7  H4A  H  H     0   0.259  66.0669  69.8687  52.5583
 HA7  H5   H  HCR6  0   0.339  62.0942  69.4308  53.5791
 HA7  H8   H  HOH1  0   0.486  63.1998  65.2068  49.4204
 HA7  O2   O  O     0  -0.429  62.9052  67.1186  55.2102
 HA7  O3   O  OH1   0  -0.574  63.6413  69.1375  55.8120

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
 HA7  C1  N1   double  1.303  0.020  1.303
 HA7  C1  C2   single  1.420  0.020  1.420
 HA7  N1  O1   single  1.376  0.020  1.376
 HA7  O1  C6   single  1.331  0.020  1.331
 HA7  C2  C6   double  1.347  0.020  1.347
 HA7  N2  C5   single  1.446  0.020  1.446
 HA7  N2  HN2  single  0.890  0.020  1.040
 HA7  C3  C2   single  1.488  0.020  1.488
 HA7  C3  C4   single  1.536  0.020  1.536
 HA7  C3  H3   single  0.970  0.020  1.090
 HA7  C3  H3A  single  0.970  0.020  1.090
 HA7  O3  HO3  single  0.850  0.020  0.980
 HA7  C4  N2   single  1.456  0.020  1.456
 HA7  C4  H4   single  0.970  0.020  1.090
 HA7  C4  H4A  single  0.970  0.020  1.090
 HA7  O4  C1   single  1.325  0.020  1.325
 HA7  C5  C7   single  1.527  0.020  1.527
 HA7  C5  H5   single  0.970  0.020  1.090
 HA7  C6  C5   single  1.493  0.020  1.493
 HA7  C7  O2   double  1.204  0.020  1.204
 HA7  C7  O3   single  1.319  0.020  1.319
 HA7  O4  H8   single  0.850  0.020  0.980

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
 HA7  O4   C1  C2  124.20  3.000
 HA7  O4   C1  N1  123.57  3.000
 HA7  C2   C1  N1  112.23  3.000
 HA7  O1   N1  C1  105.58  3.000
 HA7  C6   O1  N1  108.78  3.000
 HA7  C6   C2  C3  123.65  3.000
 HA7  C3   C2  C1  134.10  3.000
 HA7  C6   C2  C1  102.23  3.000
 HA7  HN2  N2  C5  109.54  3.000
 HA7  HN2  N2  C4  110.58  3.000
 HA7  C5   N2  C4  114.26  3.000
 HA7  H3A  C3  H3  106.74  3.000
 HA7  H3A  C3  C4  110.65  3.000
 HA7  H3   C3  C4  109.67  3.000
 HA7  H3A  C3  C2  110.34  3.000
 HA7  H3   C3  C2  111.53  3.000
 HA7  C4   C3  C2  107.93  3.000
 HA7  H4A  C4  H4  106.34  3.000
 HA7  H4A  C4  C3  109.97  3.000
 HA7  H4   C4  C3  109.24  3.000
 HA7  H4A  C4  N2  108.00  3.000
 HA7  H4   C4  N2  108.30  3.000
 HA7  C3   C4  N2  114.65  3.000
 HA7  H8   O4  C1  110.77  3.000
 HA7  H5   C5  C7  105.66  3.000
 HA7  H5   C5  C6  109.64  3.000
 HA7  C7   C5  C6  110.75  3.000
 HA7  C6   C5  N2  110.14  3.000
 HA7  H5   C5  N2  108.08  3.000
 HA7  C7   C5  N2  112.42  3.000
 HA7  C5   C6  C2  124.68  3.000
 HA7  C5   C6  O1  124.08  3.000
 HA7  C2   C6  O1  111.18  3.000
 HA7  C5   C7  O3  112.25  3.000
 HA7  O3   C7  O2  124.32  3.000
 HA7  C5   C7  O2  123.38  3.000
 HA7  HO3  O3  C7  109.72  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
 HA7  CONST_01  HO3  O3  C7  C5   180.00   0.0  0
 HA7  Var_01    C4   C3  C2  C1  -169.27  30.0  1
 HA7  Var_02    N2   C4  C3  C2   -42.04  30.0  1
 HA7  Var_03    C5   N2  C4  C3    60.76  30.0  1

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
 HA7  chir_01  C5  N2  C7  C6  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
 HA7  plan-1  C5   0.020
 HA7  plan-1  C7   0.020
 HA7  plan-1  HO3  0.020
 HA7  plan-1  O2   0.020
 HA7  plan-1  O3   0.020
 HA7  plan-2  C1   0.020
 HA7  plan-2  N1   0.020
 HA7  plan-2  O1   0.020
 HA7  plan-2  C2   0.020
 HA7  plan-2  C3   0.020
 HA7  plan-2  O4   0.020
 HA7  plan-2  C5   0.020
 HA7  plan-2  C6   0.020

