# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 19:43:02 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2S)-2-ethylpiperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1CCCCN1
#
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
 2EP  2EP  '(2S)-2-ethylpiperidine   '  ligand  23  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2EP
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
 2EP  N1    N  NH1   0  -0.608   1.0019   0.3030   0.0976
 2EP  C2    C  CH1   0  -0.054  -0.2811  -0.2304   0.5335
 2EP  C3    C  CH2   0  -0.410  -1.3553   0.1856  -0.4669
 2EP  C4    C  CH2   0  -0.442  -1.0010  -0.2569  -1.8825
 2EP  C5    C  CH2   0  -0.427   0.3921   0.2301  -2.2640
 2EP  C6    C  CH2   0  -0.289   1.4021  -0.1926  -1.2090
 2EP  C1'   C  CH2   0  -0.420  -0.6188   0.2572   1.9385
 2EP  C2'   C  CH3   0  -0.679   0.3459  -0.2181   3.0183
 2EP  HN1   H  HNH1  0   0.347   1.7159   0.0527   0.7697
 2EP  H2    H  HCH1  0   0.175  -0.2641  -1.3373   0.5564
 2EP  H31   H  HCH2  0   0.222  -2.3153  -0.2400  -0.1632
 2EP  H32   H  HCH2  0   0.206  -1.4649   1.2753  -0.4350
 2EP  H41   H  HCH2  0   0.208  -1.0243  -1.3513  -1.9332
 2EP  H42   H  HCH2  0   0.228  -1.7465   0.1047  -2.5949
 2EP  H51   H  HCH2  0   0.225   0.6880  -0.1676  -3.2374
 2EP  H52   H  HCH2  0   0.211   0.3945   1.3211  -2.3491
 2EP  H61   H  HCH2  0   0.181   1.4939  -1.2920  -1.2305
 2EP  H62   H  HCH2  0   0.227   2.3890   0.2101  -1.4471
 2EP  H1'1  H  HCH2  0   0.218  -1.6256  -0.0915   2.1839
 2EP  H1'2  H  HCH2  0   0.211  -0.6618   1.3510   1.9335
 2EP  H2'1  H  HCH3  0   0.234   0.0097   0.0973   4.0065
 2EP  H2'2  H  HCH3  0   0.219   0.4222  -1.3071   3.0283
 2EP  H2'3  H  HCH3  0   0.217   1.3519   0.1836   2.8853

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
 2EP  N1   C2    single  1.456  0.020  1.456
 2EP  N1   C6    single  1.454  0.020  1.454
 2EP  N1   HN1   single  0.890  0.020  1.040
 2EP  C2   C3    single  1.526  0.020  1.526
 2EP  C2   C1'   single  1.525  0.020  1.525
 2EP  C2   H2    single  0.970  0.020  1.090
 2EP  C3   C4    single  1.525  0.020  1.525
 2EP  C3   H31   single  0.970  0.020  1.090
 2EP  C3   H32   single  0.970  0.020  1.090
 2EP  C4   C5    single  1.524  0.020  1.524
 2EP  C4   H41   single  0.970  0.020  1.090
 2EP  C4   H42   single  0.970  0.020  1.090
 2EP  C5   C6    single  1.520  0.020  1.520
 2EP  C5   H51   single  0.970  0.020  1.090
 2EP  C5   H52   single  0.970  0.020  1.090
 2EP  C6   H61   single  0.970  0.020  1.090
 2EP  C6   H62   single  0.970  0.020  1.090
 2EP  C1'  C2'   single  1.524  0.020  1.524
 2EP  C1'  H1'1  single  0.970  0.020  1.090
 2EP  C1'  H1'2  single  0.970  0.020  1.090
 2EP  C2'  H2'1  single  0.970  0.020  1.090
 2EP  C2'  H2'2  single  0.970  0.020  1.090
 2EP  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
 2EP  HN1   N1   C6    108.57  3.000
 2EP  HN1   N1   C2    109.40  3.000
 2EP  C6    N1   C2    112.75  3.000
 2EP  H2    C2   C1'   107.70  3.000
 2EP  H2    C2   C3    107.27  3.000
 2EP  C1'   C2   C3    111.16  3.000
 2EP  H2    C2   N1    111.03  3.000
 2EP  C1'   C2   N1    110.72  3.000
 2EP  C3    C2   N1    108.92  3.000
 2EP  H32   C3   H31   106.93  3.000
 2EP  H32   C3   C4    109.81  3.000
 2EP  H31   C3   C4    110.43  3.000
 2EP  H32   C3   C2    108.81  3.000
 2EP  H31   C3   C2    109.27  3.000
 2EP  C4    C3   C2    111.47  3.000
 2EP  H42   C4   H41   106.61  3.000
 2EP  H42   C4   C5    110.77  3.000
 2EP  H41   C4   C5    109.09  3.000
 2EP  H42   C4   C3    110.53  3.000
 2EP  H41   C4   C3    109.13  3.000
 2EP  C5    C4   C3    110.61  3.000
 2EP  H52   C5   H51   107.04  3.000
 2EP  H52   C5   C6    109.25  3.000
 2EP  H51   C5   C6    109.71  3.000
 2EP  H52   C5   C4    109.87  3.000
 2EP  H51   C5   C4    110.74  3.000
 2EP  C6    C5   C4    110.16  3.000
 2EP  H62   C6   H61   106.74  3.000
 2EP  H62   C6   C5    110.27  3.000
 2EP  H61   C6   C5    108.58  3.000
 2EP  H62   C6   N1    108.60  3.000
 2EP  H61   C6   N1    112.34  3.000
 2EP  C5    C6   N1    110.25  3.000
 2EP  H1'2  C1'  H1'1  106.47  3.000
 2EP  H1'2  C1'  C2'   109.86  3.000
 2EP  H1'1  C1'  C2'   108.93  3.000
 2EP  H1'2  C1'  C2    108.90  3.000
 2EP  H1'1  C1'  C2    107.98  3.000
 2EP  C2'   C1'  C2    114.38  3.000
 2EP  H2'3  C2'  H2'2  107.69  3.000
 2EP  H2'3  C2'  H2'1  106.75  3.000
 2EP  H2'2  C2'  H2'1  107.57  3.000
 2EP  H2'3  C2'  C1'   112.48  3.000
 2EP  H2'2  C2'  C1'   111.22  3.000
 2EP  H2'1  C2'  C1'   110.90  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
 2EP  Var_01  C4    C5   C6   N1   -56.44  30.0  1
 2EP  Var_02  C5    C6   N1   C2    61.75  30.0  1
 2EP  Var_03  C5    C4   C3   C2   -53.25  30.0  1
 2EP  Var_04  C6    C5   C4   C3    52.86  30.0  1
 2EP  Var_05  H2'1  C2'  C1'  C2  -175.61  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
 2EP  chir_01  C2  N1  C3  C1'  positiv

