# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:17:10 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: N-[(2S)-heptan-2-yl]formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@H](C)NC=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
 NWH  NWH  N-[(2S)-heptan-2-yl]formamide  ligand  27  10  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NWH
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
 NWH  C7   C  CH3   0  -0.663   4.8938  -0.3091   0.1133
 NWH  C6   C  CH2   0  -0.418   3.4595  -0.7159  -0.1935
 NWH  C5   C  CH2   0  -0.407   2.4546   0.3953   0.0868
 NWH  C4   C  CH2   0  -0.410   1.0160  -0.0141  -0.2012
 NWH  C3   C  CH2   0  -0.433   0.0158   1.1036   0.0677
 NWH  C2   C  CH1   0  -0.086  -1.4346   0.7129  -0.2000
 NWH  C1   C  CH3   0  -0.644  -2.3796   1.9034  -0.0808
 NWH  N    N  NH1   0  -0.579  -1.8281  -0.3548   0.7061
 NWH  C    C  C1    0   0.251  -2.6777  -1.3390   0.4027
 NWH  O    O  O     0  -0.504  -3.2189  -1.5070  -0.6789
 NWH  H1   H  HCH3  0   0.216   5.0118  -0.0368   1.1638
 NWH  H2   H  HCH3  0   0.226   5.5943  -1.1175  -0.0992
 NWH  H3   H  HCH3  0   0.216   5.1960   0.5529  -0.4847
 NWH  H4   H  HCH2  0   0.211   3.3805  -1.0178  -1.2424
 NWH  H5   H  HCH2  0   0.210   3.1926  -1.5988   0.3958
 NWH  H6   H  HCH2  0   0.208   2.5418   0.7051   1.1341
 NWH  H7   H  HCH2  0   0.208   2.7148   1.2759  -0.5112
 NWH  H8   H  HCH2  0   0.212   0.9280  -0.3290  -1.2467
 NWH  H9   H  HCH2  0   0.214   0.7627  -0.8909   0.4027
 NWH  H10  H  HCH2  0   0.218   0.1122   1.4505   1.1036
 NWH  H11  H  HCH2  0   0.232   0.2573   1.9647  -0.5617
 NWH  H12  H  HCH1  0   0.241  -1.5027   0.3127  -1.2143
 NWH  H13  H  HCH3  0   0.221  -2.3484   2.3290   0.9238
 NWH  H14  H  HCH3  0   0.228  -2.1014   2.6869  -0.7868
 NWH  H15  H  HCH3  0   0.235  -3.4075   1.6084  -0.2933
 NWH  H16  H  HNH1  0   0.400  -1.4931  -0.3123   1.6568
 NWH  H17  H  H     0   0.199  -2.8440  -2.0147   1.2558

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
 NWH  O   C    double  1.221  0.020  1.221
 NWH  C   N    single  1.335  0.020  1.335
 NWH  N   C2   single  1.455  0.020  1.455
 NWH  C2  C1   single  1.525  0.020  1.525
 NWH  C2  C3   single  1.526  0.020  1.526
 NWH  C3  C4   single  1.524  0.020  1.524
 NWH  C4  C5   single  1.523  0.020  1.523
 NWH  C5  C6   single  1.524  0.020  1.524
 NWH  C6  C7   single  1.522  0.020  1.522
 NWH  C7  H1   single  0.970  0.020  1.090
 NWH  C7  H2   single  0.970  0.020  1.090
 NWH  C7  H3   single  0.970  0.020  1.090
 NWH  C6  H4   single  0.970  0.020  1.090
 NWH  C6  H5   single  0.970  0.020  1.090
 NWH  C5  H6   single  0.970  0.020  1.090
 NWH  C5  H7   single  0.970  0.020  1.090
 NWH  C4  H8   single  0.970  0.020  1.090
 NWH  C4  H9   single  0.970  0.020  1.090
 NWH  C3  H10  single  0.970  0.020  1.090
 NWH  C3  H11  single  0.970  0.020  1.090
 NWH  C2  H12  single  0.970  0.020  1.090
 NWH  C1  H13  single  0.970  0.020  1.090
 NWH  C1  H14  single  0.970  0.020  1.090
 NWH  C1  H15  single  0.970  0.020  1.090
 NWH  N   H16  single  0.860  0.020  1.020
 NWH  C   H17  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
 NWH  H3   C7  H2   107.50  3.000
 NWH  H3   C7  H1   107.47  3.000
 NWH  H2   C7  H1   107.63  3.000
 NWH  H3   C7  C6   111.19  3.000
 NWH  H2   C7  C6   111.59  3.000
 NWH  H1   C7  C6   111.25  3.000
 NWH  H5   C6  H4   106.02  3.000
 NWH  H5   C6  C5   109.16  3.000
 NWH  H4   C6  C5   109.26  3.000
 NWH  H5   C6  C7   109.69  3.000
 NWH  H4   C6  C7   109.57  3.000
 NWH  C5   C6  C7   112.91  3.000
 NWH  H7   C5  H6   105.99  3.000
 NWH  H7   C5  C4   109.70  3.000
 NWH  H6   C5  C4   109.38  3.000
 NWH  H7   C5  C6   109.21  3.000
 NWH  H6   C5  C6   109.24  3.000
 NWH  C4   C5  C6   113.08  3.000
 NWH  H9   C4  H8   106.12  3.000
 NWH  H9   C4  C3   109.77  3.000
 NWH  H8   C4  C3   109.06  3.000
 NWH  H9   C4  C5   109.25  3.000
 NWH  H8   C4  C5   109.49  3.000
 NWH  C3   C4  C5   112.92  3.000
 NWH  H11  C3  H10  105.98  3.000
 NWH  H11  C3  C2   108.09  3.000
 NWH  H10  C3  C2   109.29  3.000
 NWH  H11  C3  C4   109.33  3.000
 NWH  H10  C3  C4   109.94  3.000
 NWH  C2   C3  C4   113.91  3.000
 NWH  H12  C2  N    107.01  3.000
 NWH  H12  C2  C1   108.66  3.000
 NWH  N    C2  C1   110.90  3.000
 NWH  H12  C2  C3   108.42  3.000
 NWH  C1   C2  C3   112.06  3.000
 NWH  N    C2  C3   109.62  3.000
 NWH  H15  C1  H14  107.98  3.000
 NWH  H15  C1  H13  108.17  3.000
 NWH  H14  C1  H13  107.96  3.000
 NWH  H15  C1  C2   110.97  3.000
 NWH  H14  C1  C2   110.62  3.000
 NWH  H13  C1  C2   111.02  3.000
 NWH  H16  N   C    117.16  3.000
 NWH  H16  N   C2   117.79  3.000
 NWH  C    N   C2   124.87  3.000
 NWH  H17  C   O    122.35  3.000
 NWH  H17  C   N    111.87  3.000
 NWH  O    C   N    125.79  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
 NWH  CONST_01  O    C   N   C2     0.00   0.0  0
 NWH  CONST_02  H16  N   C   O    180.00   0.0  0
 NWH  Var_01    C4   C5  C6  C7  -179.23  30.0  1
 NWH  Var_02    C3   C4  C5  C6  -179.46  30.0  1
 NWH  Var_03    C2   C3  C4  C5  -179.41  30.0  1
 NWH  Var_04    H1   C7  C6  C5    60.05  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
 NWH  chir_01  C2  N  C1  C3  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
 NWH  plan-1  C2   0.020
 NWH  plan-1  N    0.020
 NWH  plan-1  C    0.020
 NWH  plan-1  O    0.020
 NWH  plan-1  H16  0.020
 NWH  plan-1  H17  0.020

