# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:37:02 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: heptanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC(N)=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
 HPN  HPN  'heptanamide              '  ligand  24  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HPN
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
 HPN  N1    N  NH2   0  -0.806   0.6423   0.0344  -3.9467
 HPN  C1    C  C     0   0.523  -0.1314  -0.0403  -2.8507
 HPN  O1    O  O     0  -0.496  -1.3513  -0.1039  -2.9091
 HPN  C2    C  CH2   0  -0.581   0.6306  -0.0458  -1.5405
 HPN  C3    C  CH2   0  -0.412  -0.2532  -0.0169  -0.3047
 HPN  C4    C  CH2   0  -0.414   0.5656  -0.0208   0.9805
 HPN  C5    C  CH2   0  -0.407  -0.2986   0.0005   2.2348
 HPN  C6    C  CH2   0  -0.419   0.5108  -0.0036   3.5257
 HPN  C7    C  CH3   0  -0.662  -0.3671   0.0172   4.7697
 HPN  HN11  H  HNH2  0   0.396   0.2325   0.0260  -4.8661
 HPN  HN12  H  HNH2  0   0.404   1.6445   0.0813  -3.8854
 HPN  H21   H  HCH2  0   0.260   1.3174   0.8068  -1.5319
 HPN  H22   H  HCH2  0   0.264   1.2708  -0.9347  -1.5227
 HPN  H31   H  HCH2  0   0.219  -0.9258  -0.8787  -0.3083
 HPN  H32   H  HCH2  0   0.219  -0.8913   0.8709  -0.3250
 HPN  H41   H  HCH2  0   0.210   1.2367   0.8454   0.9890
 HPN  H42   H  HCH2  0   0.210   1.2125  -0.9051   0.9998
 HPN  H51   H  HCH2  0   0.207  -0.9718  -0.8642   2.2269
 HPN  H52   H  HCH2  0   0.207  -0.9444   0.8859   2.2154
 HPN  H61   H  HCH2  0   0.210   1.1815   0.8613   3.5350
 HPN  H62   H  HCH2  0   0.210   1.1558  -0.8876   3.5456
 HPN  H71   H  HCH3  0   0.226   0.2272   0.0184   5.6842
 HPN  H72   H  HCH3  0   0.216  -1.0014   0.9055   4.7872
 HPN  H73   H  HCH3  0   0.216  -1.0223  -0.8554   4.8023

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
 HPN  N1  C1    single  1.344  0.020  1.344
 HPN  N1  HN11  single  0.860  0.020  1.020
 HPN  N1  HN12  single  0.860  0.020  1.020
 HPN  C1  O1    double  1.223  0.020  1.223
 HPN  C1  C2    single  1.516  0.020  1.516
 HPN  C2  C3    single  1.520  0.020  1.520
 HPN  C2  H21   single  0.970  0.020  1.090
 HPN  C2  H22   single  0.970  0.020  1.090
 HPN  C3  C4    single  1.524  0.020  1.524
 HPN  C3  H31   single  0.970  0.020  1.090
 HPN  C3  H32   single  0.970  0.020  1.090
 HPN  C4  C5    single  1.523  0.020  1.523
 HPN  C4  H41   single  0.970  0.020  1.090
 HPN  C4  H42   single  0.970  0.020  1.090
 HPN  C5  C6    single  1.524  0.020  1.524
 HPN  C5  H51   single  0.970  0.020  1.090
 HPN  C5  H52   single  0.970  0.020  1.090
 HPN  C6  C7    single  1.523  0.020  1.523
 HPN  C6  H61   single  0.970  0.020  1.090
 HPN  C6  H62   single  0.970  0.020  1.090
 HPN  C7  H71   single  0.970  0.020  1.090
 HPN  C7  H72   single  0.970  0.020  1.090
 HPN  C7  H73   single  0.970  0.020  1.090

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
 HPN  HN12  N1  HN11  117.51  3.000
 HPN  HN12  N1  C1    121.80  3.000
 HPN  HN11  N1  C1    120.67  3.000
 HPN  C2    C1  O1    122.86  3.000
 HPN  C2    C1  N1    114.57  3.000
 HPN  O1    C1  N1    122.57  3.000
 HPN  H22   C2  H21   105.38  3.000
 HPN  H22   C2  C3    110.00  3.000
 HPN  H21   C2  C3    110.10  3.000
 HPN  H22   C2  C1    108.11  3.000
 HPN  H21   C2  C1    108.62  3.000
 HPN  C3    C2  C1    114.23  3.000
 HPN  H32   C3  H31   106.32  3.000
 HPN  H32   C3  C4    109.35  3.000
 HPN  H31   C3  C4    109.35  3.000
 HPN  H32   C3  C2    109.86  3.000
 HPN  H31   C3  C2    109.88  3.000
 HPN  C4    C3  C2    111.91  3.000
 HPN  H42   C4  H41   106.04  3.000
 HPN  H42   C4  C5    109.36  3.000
 HPN  H41   C4  C5    109.27  3.000
 HPN  H42   C4  C3    109.52  3.000
 HPN  H41   C4  C3    109.49  3.000
 HPN  C5    C4  C3    112.92  3.000
 HPN  H52   C5  H51   105.98  3.000
 HPN  H52   C5  C6    109.28  3.000
 HPN  H51   C5  C6    109.29  3.000
 HPN  H52   C5  C4    109.33  3.000
 HPN  H51   C5  C4    109.36  3.000
 HPN  C6    C5  C4    113.34  3.000
 HPN  H62   C6  H61   106.08  3.000
 HPN  H62   C6  C7    109.63  3.000
 HPN  H61   C6  C7    109.61  3.000
 HPN  H62   C6  C5    109.30  3.000
 HPN  H61   C6  C5    109.30  3.000
 HPN  C7    C6  C5    112.69  3.000
 HPN  H73   C7  H72   107.53  3.000
 HPN  H73   C7  H71   107.63  3.000
 HPN  H72   C7  H71   107.59  3.000
 HPN  H73   C7  C6    111.07  3.000
 HPN  H72   C7  C6    111.05  3.000
 HPN  H71   C7  C6    111.77  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
 HPN  CONST_01  HN11  N1  C1  O1     0.00   0.0  0
 HPN  CONST_02  HN12  N1  C1  O1   180.00   0.0  0
 HPN  Var_01    C3    C2  C1  N1   175.30  30.0  3
 HPN  Var_02    C4    C3  C2  C1  -179.88  30.0  3
 HPN  Var_03    C5    C4  C3  C2  -179.70  30.0  3
 HPN  Var_04    C6    C5  C4  C3   179.98  30.0  3
 HPN  Var_05    C7    C6  C5  C4  -179.97  30.0  3
 HPN  Var_06    H71   C7  C6  C5  -179.75  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
 HPN  plan-1  N1    0.020
 HPN  plan-1  C1    0.020
 HPN  plan-1  O1    0.020
 HPN  plan-1  C2    0.020
 HPN  plan-1  HN11  0.020
 HPN  plan-1  HN12  0.020

