# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 10:51:39 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: cycloheptanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1CCCCCC1
#
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
 SZ1  SZ1  'cycloheptanamine         '  ligand  23  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SZ1
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
 SZ1  N    N  NH2   0  -0.813   2.6227   0.0569   0.0600
 SZ1  C1   C  CH1   0  -0.054   1.1761   0.0274   0.2679
 SZ1  C2   C  CH2   0  -0.424   0.6673  -1.3312  -0.2164
 SZ1  C3   C  CH2   0  -0.434  -0.7816  -1.6701   0.1133
 SZ1  C4   C  CH2   0  -0.432  -1.8323  -0.6519  -0.3248
 SZ1  C5   C  CH2   0  -0.440  -1.7855   0.6452   0.4834
 SZ1  C6   C  CH2   0  -0.432  -0.7917   1.6974  -0.0117
 SZ1  C7   C  CH2   0  -0.445   0.5522   1.1789  -0.5258
 SZ1  HN   H  HNH2  0   0.338   2.9961   0.9336   0.4039
 SZ1  HNA  H  HNH2  0   0.338   3.0603  -0.6645   0.6207
 SZ1  H1   H  HCH1  0   0.192   0.9124   0.1443   1.3327
 SZ1  H2   H  HCH2  0   0.207   0.8168  -1.3771  -1.3011
 SZ1  H2A  H  HCH2  0   0.218   1.2980  -2.1174   0.2125
 SZ1  H3   H  HCH2  0   0.223  -1.0113  -2.6377  -0.3421
 SZ1  H3A  H  HCH2  0   0.208  -0.8813  -1.8191   1.1943
 SZ1  H4   H  HCH2  0   0.213  -1.7388  -0.4419  -1.3961
 SZ1  H4A  H  HCH2  0   0.225  -2.8169  -1.1092  -0.1964
 SZ1  H5   H  HCH2  0   0.226  -2.7781   1.1023   0.5055
 SZ1  H5A  H  HCH2  0   0.212  -1.5621   0.3899   1.5241
 SZ1  H6   H  HCH2  0   0.218  -1.2555   2.2772  -0.8146
 SZ1  H6A  H  HCH2  0   0.217  -0.6168   2.4094   0.8000
 SZ1  H7   H  HCH2  0   0.225   1.2484   2.0231  -0.5360
 SZ1  H7A  H  HCH2  0   0.214   0.4592   0.8629  -1.5696

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
 SZ1  N   C1   single  1.462  0.020  1.462
 SZ1  C1  C2   single  1.529  0.020  1.529
 SZ1  C1  C7   single  1.531  0.020  1.531
 SZ1  C2  C3   single  1.524  0.020  1.524
 SZ1  C3  C4   single  1.527  0.020  1.527
 SZ1  C4  C5   single  1.529  0.020  1.529
 SZ1  C5  C6   single  1.530  0.020  1.530
 SZ1  C6  C7   single  1.529  0.020  1.529
 SZ1  N   HN   single  0.890  0.020  1.040
 SZ1  N   HNA  single  0.890  0.020  1.040
 SZ1  C1  H1   single  0.970  0.020  1.090
 SZ1  C2  H2   single  0.970  0.020  1.090
 SZ1  C2  H2A  single  0.970  0.020  1.090
 SZ1  C3  H3   single  0.970  0.020  1.090
 SZ1  C3  H3A  single  0.970  0.020  1.090
 SZ1  C4  H4   single  0.970  0.020  1.090
 SZ1  C4  H4A  single  0.970  0.020  1.090
 SZ1  C5  H5   single  0.970  0.020  1.090
 SZ1  C5  H5A  single  0.970  0.020  1.090
 SZ1  C6  H6   single  0.970  0.020  1.090
 SZ1  C6  H6A  single  0.970  0.020  1.090
 SZ1  C7  H7   single  0.970  0.020  1.090
 SZ1  C7  H7A  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
 SZ1  HNA  N   HN  105.62  3.000
 SZ1  HNA  N   C1  109.54  3.000
 SZ1  HN   N   C1  109.50  3.000
 SZ1  H1   C1  C7  108.86  3.000
 SZ1  H1   C1  C2  108.67  3.000
 SZ1  C7   C1  C2  111.61  3.000
 SZ1  H1   C1  N   111.82  3.000
 SZ1  C7   C1  N   108.32  3.000
 SZ1  C2   C1  N   107.58  3.000
 SZ1  H2A  C2  H2  106.20  3.000
 SZ1  H2A  C2  C3  107.64  3.000
 SZ1  H2   C2  C3  109.54  3.000
 SZ1  H2A  C2  C1  108.79  3.000
 SZ1  H2   C2  C1  107.77  3.000
 SZ1  C3   C2  C1  116.44  3.000
 SZ1  H3A  C3  H3  105.75  3.000
 SZ1  H3A  C3  C4  108.12  3.000
 SZ1  H3   C3  C4  109.02  3.000
 SZ1  H3A  C3  C2  109.28  3.000
 SZ1  H3   C3  C2  107.83  3.000
 SZ1  C4   C3  C2  116.34  3.000
 SZ1  H4A  C4  H4  105.78  3.000
 SZ1  H4A  C4  C5  108.69  3.000
 SZ1  H4   C4  C5  110.59  3.000
 SZ1  H4A  C4  C3  107.88  3.000
 SZ1  H4   C4  C3  110.46  3.000
 SZ1  C5   C4  C3  113.13  3.000
 SZ1  H5A  C5  H5  105.29  3.000
 SZ1  H5A  C5  C6  109.60  3.000
 SZ1  H5   C5  C6  107.99  3.000
 SZ1  H5A  C5  C4  108.12  3.000
 SZ1  H5   C5  C4  109.74  3.000
 SZ1  C6   C5  C4  115.62  3.000
 SZ1  H6A  C6  H6  105.52  3.000
 SZ1  H6A  C6  C7  109.25  3.000
 SZ1  H6   C6  C7  107.80  3.000
 SZ1  H6A  C6  C5  108.14  3.000
 SZ1  H6   C6  C5  109.07  3.000
 SZ1  C7   C6  C5  116.52  3.000
 SZ1  H7A  C7  H7  105.54  3.000
 SZ1  H7A  C7  C6  110.11  3.000
 SZ1  H7   C7  C6  107.49  3.000
 SZ1  H7A  C7  C1  108.17  3.000
 SZ1  H7   C7  C1  109.01  3.000
 SZ1  C6   C7  C1  116.02  3.000

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
 SZ1  chir_01  C1  N  C2  C7  positiv

