# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 03:24:04 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-ethylpiperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1CCNCC1
#
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
 EPI  EPI  '4-ethylpiperidine        '  ligand  23  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EPI
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
 EPI  N1    N  NH1   0  -0.595   0.3165   0.2045  -2.2183
 EPI  C2    C  CH2   0  -0.293  -0.9604  -0.3598  -1.8193
 EPI  C3    C  CH2   0  -0.410  -1.3225   0.1138  -0.4197
 EPI  C4    C  CH1   0  -0.227  -0.2375  -0.2512   0.5927
 EPI  C5    C  CH2   0  -0.418   1.1146   0.2513   0.0884
 EPI  C6    C  CH2   0  -0.288   1.3865  -0.2207  -1.3336
 EPI  C1'   C  CH2   0  -0.407  -0.5831   0.2713   1.9859
 EPI  C2'   C  CH3   0  -0.670   0.3751  -0.1799   3.0806
 EPI  HN1   H  HNH1  0   0.348   0.5293  -0.0788  -3.1658
 EPI  H21   H  HCH2  0   0.181  -0.9522  -1.4636  -1.8283
 EPI  H22   H  HCH2  0   0.226  -1.7253  -0.0443  -2.5329
 EPI  H31   H  HCH2  0   0.222  -2.2792  -0.3225  -0.1192
 EPI  H32   H  HCH2  0   0.206  -1.4572   1.2010  -0.4317
 EPI  H4    H  HCH1  0   0.200  -0.1884  -1.3484   0.6458
 EPI  H51   H  HCH2  0   0.205   1.1263   1.3472   0.1138
 EPI  H52   H  HCH2  0   0.227   1.9243  -0.0911   0.7372
 EPI  H61   H  HCH2  0   0.181   1.5116  -1.3172  -1.3230
 EPI  H62   H  HCH2  0   0.226   2.3286   0.1994  -1.6929
 EPI  H1'1  H  HCH2  0   0.216  -1.5953  -0.0578   2.2414
 EPI  H1'2  H  HCH2  0   0.206  -0.6196   1.3658   1.9580
 EPI  H2'1  H  HCH3  0   0.228   0.0607   0.1935   4.0558
 EPI  H2'2  H  HCH3  0   0.215   0.4166  -1.2692   3.1433
 EPI  H2'3  H  HCH3  0   0.221   1.3912   0.1778   2.9096

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
 EPI  N1   C2    single  1.452  0.020  1.452
 EPI  N1   C6    single  1.452  0.020  1.452
 EPI  N1   HN1   single  0.890  0.020  1.040
 EPI  C2   C3    single  1.521  0.020  1.521
 EPI  C2   H21   single  0.970  0.020  1.090
 EPI  C2   H22   single  0.970  0.020  1.090
 EPI  C3   C4    single  1.528  0.020  1.528
 EPI  C3   H31   single  0.970  0.020  1.090
 EPI  C3   H32   single  0.970  0.020  1.090
 EPI  C4   C5    single  1.528  0.020  1.528
 EPI  C4   C1'   single  1.527  0.020  1.527
 EPI  C4   H4    single  0.970  0.020  1.090
 EPI  C5   C6    single  1.523  0.020  1.523
 EPI  C5   H51   single  0.970  0.020  1.090
 EPI  C5   H52   single  0.970  0.020  1.090
 EPI  C6   H61   single  0.970  0.020  1.090
 EPI  C6   H62   single  0.970  0.020  1.090
 EPI  C1'  C2'   single  1.523  0.020  1.523
 EPI  C1'  H1'1  single  0.970  0.020  1.090
 EPI  C1'  H1'2  single  0.970  0.020  1.090
 EPI  C2'  H2'1  single  0.970  0.020  1.090
 EPI  C2'  H2'2  single  0.970  0.020  1.090
 EPI  C2'  H2'3  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
 EPI  HN1   N1   C6    109.49  3.000
 EPI  HN1   N1   C2    109.48  3.000
 EPI  C6    N1   C2    111.52  3.000
 EPI  H22   C2   H21   106.78  3.000
 EPI  H22   C2   C3    110.15  3.000
 EPI  H21   C2   C3    108.70  3.000
 EPI  H22   C2   N1    108.90  3.000
 EPI  H21   C2   N1    112.32  3.000
 EPI  C3    C2   N1    109.95  3.000
 EPI  H32   C3   H31   106.94  3.000
 EPI  H32   C3   C4    109.36  3.000
 EPI  H31   C3   C4    110.11  3.000
 EPI  H32   C3   C2    109.15  3.000
 EPI  H31   C3   C2    109.69  3.000
 EPI  C4    C3   C2    111.48  3.000
 EPI  H4    C4   C1'   107.90  3.000
 EPI  H4    C4   C5    107.73  3.000
 EPI  C1'   C4   C5    112.88  3.000
 EPI  H4    C4   C3    107.58  3.000
 EPI  C1'   C4   C3    111.22  3.000
 EPI  C5    C4   C3    109.33  3.000
 EPI  H52   C5   H51   106.95  3.000
 EPI  H52   C5   C6    108.97  3.000
 EPI  H51   C5   C6    109.25  3.000
 EPI  H52   C5   C4    110.89  3.000
 EPI  H51   C5   C4    109.30  3.000
 EPI  C6    C5   C4    111.36  3.000
 EPI  H62   C6   H61   106.71  3.000
 EPI  H62   C6   C5    110.00  3.000
 EPI  H61   C6   C5    108.62  3.000
 EPI  H62   C6   N1    108.81  3.000
 EPI  H61   C6   N1    112.35  3.000
 EPI  C5    C6   N1    110.28  3.000
 EPI  H1'2  C1'  H1'1  105.99  3.000
 EPI  H1'2  C1'  C2'   109.58  3.000
 EPI  H1'1  C1'  C2'   108.96  3.000
 EPI  H1'2  C1'  C4    109.03  3.000
 EPI  H1'1  C1'  C4    108.62  3.000
 EPI  C2'   C1'  C4    114.32  3.000
 EPI  H2'3  C2'  H2'2  107.50  3.000
 EPI  H2'3  C2'  H2'1  107.25  3.000
 EPI  H2'2  C2'  H2'1  107.53  3.000
 EPI  H2'3  C2'  C1'   112.10  3.000
 EPI  H2'2  C2'  C1'   111.14  3.000
 EPI  H2'1  C2'  C1'   111.10  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
 EPI  Var_01  C4    C3   C2   N1   -57.15  30.0  1
 EPI  Var_02  C4    C5   C6   N1    56.60  30.0  1
 EPI  Var_03  C5    C6   N1   C2   -61.21  30.0  1
 EPI  Var_04  C6    N1   C2   C3    61.36  30.0  1
 EPI  Var_05  H2'1  C2'  C1'  C4  -178.04  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
 EPI  chir_01  C4  C3  C5  C1'  negativ

