# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:52:52 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 7-amino-N-hydroxyheptanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCC(=O)NO
#
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
 7XA  7XA  7-amino-N-hydroxyheptanamide  ligand  27  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7XA
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
 7XA  O10   O  OH1   0  -0.547   5.2122   0.2506  -0.0317
 7XA  N9    N  NH1   0  -0.381   3.9265   0.6340  -0.2808
 7XA  C8    C  C     0   0.533   2.9122   0.0088   0.3546
 7XA  O11   O  O     0  -0.477   3.0520  -1.0384   0.9606
 7XA  C7    C  CH2   0  -0.593   1.5913   0.7318   0.2278
 7XA  C6    C  CH2   0  -0.415   0.4001  -0.2085   0.1008
 7XA  C5    C  CH2   0  -0.414  -0.9217   0.5488   0.0787
 7XA  C4    C  CH2   0  -0.419  -2.1307  -0.3716  -0.0284
 7XA  C3    C  CH2   0  -0.425  -3.4559   0.3790  -0.0073
 7XA  C2    C  CH2   0  -0.272  -4.6584  -0.5457  -0.1179
 7XA  N1    N  NH2   0  -0.801  -5.9046   0.2077  -0.0753
 7XA  H1    H  HOH1  0   0.477   5.4883  -0.2651  -0.7996
 7XA  HN9   H  HNH1  0   0.412   3.8331   1.5854  -0.6082
 7XA  H71   H  HCH2  0   0.271   1.4783   1.3446   1.1294
 7XA  H72   H  HCH2  0   0.255   1.6117   1.4332  -0.6104
 7XA  H62   H  HCH2  0   0.225   0.4954  -0.8037  -0.8128
 7XA  H61   H  HCH2  0   0.226   0.3998  -0.9152   0.9338
 7XA  H52   H  HCH2  0   0.212  -1.0061   1.1535   0.9887
 7XA  H51   H  HCH2  0   0.213  -0.9265   1.2575  -0.7564
 7XA  H41   H  HCH2  0   0.211  -2.0589  -0.9635  -0.9478
 7XA  H42   H  HCH2  0   0.210  -2.1082  -1.0915   0.7971
 7XA  H32   H  HCH2  0   0.210  -3.5275   0.9555   0.9225
 7XA  H31   H  HCH2  0   0.212  -3.4865   1.1066  -0.8246
 7XA  H21   H  HCH2  0   0.210  -4.6127  -1.0767  -1.0730
 7XA  H22   H  HCH2  0   0.186  -4.5867  -1.3156   0.6646
 7XA  HN11  H  HNH2  0   0.344  -6.6855  -0.4268  -0.1848
 7XA  HN13  H  HNH2  0   0.336  -6.0137   0.6122   0.8470

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
 7XA  O10  N9    single  1.365  0.020  1.365
 7XA  O11  C8    double  1.218  0.020  1.218
 7XA  N9   C8    single  1.350  0.020  1.350
 7XA  C8   C7    single  1.511  0.020  1.511
 7XA  C6   C7    single  1.523  0.020  1.523
 7XA  C6   C5    single  1.524  0.020  1.524
 7XA  C4   C5    single  1.523  0.020  1.523
 7XA  C4   C3    single  1.523  0.020  1.523
 7XA  C2   C3    single  1.521  0.020  1.521
 7XA  C2   N1    single  1.457  0.020  1.457
 7XA  O10  H1    single  0.850  0.020  0.980
 7XA  N9   HN9   single  0.890  0.020  1.040
 7XA  C7   H71   single  0.970  0.020  1.090
 7XA  C7   H72   single  0.970  0.020  1.090
 7XA  C6   H62   single  0.970  0.020  1.090
 7XA  C6   H61   single  0.970  0.020  1.090
 7XA  C5   H52   single  0.970  0.020  1.090
 7XA  C5   H51   single  0.970  0.020  1.090
 7XA  C4   H41   single  0.970  0.020  1.090
 7XA  C4   H42   single  0.970  0.020  1.090
 7XA  C3   H32   single  0.970  0.020  1.090
 7XA  C3   H31   single  0.970  0.020  1.090
 7XA  C2   H21   single  0.970  0.020  1.090
 7XA  C2   H22   single  0.970  0.020  1.090
 7XA  N1   HN11  single  0.890  0.020  1.040
 7XA  N1   HN13  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
 7XA  H1    O10  N9    105.93  3.000
 7XA  HN9   N9   C8    121.26  3.000
 7XA  HN9   N9   O10   114.26  3.000
 7XA  C8    N9   O10   119.45  3.000
 7XA  C7    C8   O11   123.60  3.000
 7XA  C7    C8   N9    113.30  3.000
 7XA  O11   C8   N9    123.10  3.000
 7XA  H72   C7   H71   105.90  3.000
 7XA  H72   C7   C6    110.29  3.000
 7XA  H71   C7   C6    109.46  3.000
 7XA  H72   C7   C8    110.80  3.000
 7XA  H71   C7   C8    106.78  3.000
 7XA  C6    C7   C8    113.29  3.000
 7XA  H61   C6   H62   106.54  3.000
 7XA  H61   C6   C5    109.41  3.000
 7XA  H62   C6   C5    109.50  3.000
 7XA  H61   C6   C7    109.63  3.000
 7XA  H62   C6   C7    109.72  3.000
 7XA  C5    C6   C7    111.90  3.000
 7XA  H51   C5   H52   106.01  3.000
 7XA  H51   C5   C4    109.51  3.000
 7XA  H52   C5   C4    109.31  3.000
 7XA  H51   C5   C6    109.66  3.000
 7XA  H52   C5   C6    109.21  3.000
 7XA  C4    C5   C6    112.91  3.000
 7XA  H42   C4   H41   106.01  3.000
 7XA  H42   C4   C3    109.34  3.000
 7XA  H41   C4   C3    109.56  3.000
 7XA  H42   C4   C5    109.13  3.000
 7XA  H41   C4   C5    109.48  3.000
 7XA  C3    C4   C5    113.07  3.000
 7XA  H31   C3   H32   106.38  3.000
 7XA  H31   C3   C2    109.13  3.000
 7XA  H32   C3   C2    109.25  3.000
 7XA  H31   C3   C4    109.97  3.000
 7XA  H32   C3   C4    109.13  3.000
 7XA  C2    C3   C4    112.78  3.000
 7XA  H22   C2   H21   106.18  3.000
 7XA  H22   C2   N1    113.39  3.000
 7XA  H21   C2   N1    108.20  3.000
 7XA  H22   C2   C3    108.80  3.000
 7XA  H21   C2   C3    109.00  3.000
 7XA  N1    C2   C3    111.08  3.000
 7XA  HN13  N1   HN11  105.41  3.000
 7XA  HN13  N1   C2    108.98  3.000
 7XA  HN11  N1   C2    109.43  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
 7XA  CONST_01  O11   C8  N9  O10     0.00   0.0  0
 7XA  CONST_02  C7    C8  N9  O10   180.00   0.0  0
 7XA  CONST_03  HN9   N9  C8  O11   180.00   0.0  0
 7XA  Var_01    C6    C7  C8  N9    143.46  30.0  3
 7XA  Var_02    C5    C6  C7  C8    175.78  30.0  1
 7XA  Var_03    C4    C5  C6  C7   -179.20  30.0  3
 7XA  Var_04    C3    C4  C5  C6    178.22  30.0  1
 7XA  Var_05    C2    C3  C4  C5    179.87  30.0  3
 7XA  Var_06    N1    C2  C3  C4    179.21  30.0  1
 7XA  Var_07    HN11  N1  C2  C3    177.94  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
 7XA  plan-1  O10  0.020
 7XA  plan-1  N9   0.020
 7XA  plan-1  C8   0.020
 7XA  plan-1  O11  0.020
 7XA  plan-1  C7   0.020
 7XA  plan-1  HN9  0.020

