# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 07:26:22 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2S)-2-amino-3-cyclohexylpropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CO)CC1CCCCC1
#
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
 CHA  CHA  (2S)-2-amino-3-cyclohexylpropan-1-ol  ligand  30  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CHA
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
 CHA  C1    C  CH2   0  -0.122   0.5713  -0.4992   3.1442
 CHA  C2    C  CH1   0  -0.141  -0.0906   0.0126   1.8757
 CHA  C3    C  CH2   0  -0.415   0.7926  -0.3540   0.6759
 CHA  C1'   C  CH1   0  -0.232   0.2910   0.1256  -0.6841
 CHA  C2'   C  CH2   0  -0.408   1.3222  -0.1800  -1.7709
 CHA  C3'   C  CH2   0  -0.431   0.8641   0.2852  -3.1486
 CHA  C4'   C  CH2   0  -0.428  -0.4902  -0.3134  -3.5148
 CHA  C5'   C  CH2   0  -0.427  -1.5297  -0.0155  -2.4401
 CHA  C6'   C  CH2   0  -0.422  -1.0624  -0.4785  -1.0635
 CHA  N2    N  NH2   0  -0.787  -0.3865   1.4323   2.0079
 CHA  O1    O  OH1   0  -0.671  -0.2906  -0.3338   4.2458
 CHA  H11   H  HCH2  0   0.193   0.8341  -1.5553   2.9971
 CHA  H12   H  HCH2  0   0.181   1.5192   0.0405   3.2921
 CHA  H2    H  HCH1  0   0.223  -1.0501  -0.5071   1.7740
 CHA  H31   H  HCH2  0   0.212   1.7965   0.0573   0.8442
 CHA  H32   H  HCH2  0   0.208   0.9130  -1.4430   0.6419
 CHA  H1'   H  HCH1  0   0.196   0.1745   1.2173  -0.6434
 CHA  H2'1  H  HCH2  0   0.221   2.2778   0.2863  -1.5129
 CHA  H2'2  H  HCH2  0   0.203   1.5033  -1.2615  -1.7944
 CHA  H3'1  H  HCH2  0   0.206   0.7883   1.3783  -3.1552
 CHA  H3'2  H  HCH2  0   0.224   1.6111   0.0233  -3.9024
 CHA  H4'1  H  HCH2  0   0.224  -0.8250   0.0691  -4.4824
 CHA  H4'2  H  HCH2  0   0.206  -0.3884  -1.3985  -3.6294
 CHA  H5'1  H  HCH2  0   0.207  -1.7213   1.0628  -2.4125
 CHA  H5'2  H  HCH2  0   0.224  -2.4812  -0.4906  -2.6923
 CHA  H6'1  H  HCH2  0   0.204  -0.9761  -1.5723  -1.0576
 CHA  H6'2  H  HCH2  0   0.227  -1.8199  -0.2278  -0.3155
 CHA  HN21  H  HNH2  0   0.332   0.4785   1.9630   1.9989
 CHA  HN22  H  HNH2  0   0.346  -0.9092   1.7512   1.2014
 CHA  HO1   H  HOH1  0   0.450   0.1446  -0.7039   5.0188

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
 CHA  C1   C2    single  1.520  0.020  1.520
 CHA  C1   O1    single  1.408  0.020  1.408
 CHA  C1   H11   single  0.970  0.020  1.090
 CHA  C1   H12   single  0.970  0.020  1.090
 CHA  C2   C3    single  1.534  0.020  1.534
 CHA  C2   N2    single  1.456  0.020  1.456
 CHA  C2   H2    single  0.970  0.020  1.090
 CHA  C3   C1'   single  1.527  0.020  1.527
 CHA  C3   H31   single  0.970  0.020  1.090
 CHA  C3   H32   single  0.970  0.020  1.090
 CHA  C1'  C2'   single  1.529  0.020  1.529
 CHA  C1'  C6'   single  1.530  0.020  1.530
 CHA  C1'  H1'   single  0.970  0.020  1.090
 CHA  C2'  C3'   single  1.525  0.020  1.525
 CHA  C2'  H2'1  single  0.970  0.020  1.090
 CHA  C2'  H2'2  single  0.970  0.020  1.090
 CHA  C3'  C4'   single  1.525  0.020  1.525
 CHA  C3'  H3'1  single  0.970  0.020  1.090
 CHA  C3'  H3'2  single  0.970  0.020  1.090
 CHA  C4'  C5'   single  1.525  0.020  1.525
 CHA  C4'  H4'1  single  0.970  0.020  1.090
 CHA  C4'  H4'2  single  0.970  0.020  1.090
 CHA  C5'  C6'   single  1.526  0.020  1.526
 CHA  C5'  H5'1  single  0.970  0.020  1.090
 CHA  C5'  H5'2  single  0.970  0.020  1.090
 CHA  C6'  H6'1  single  0.970  0.020  1.090
 CHA  C6'  H6'2  single  0.970  0.020  1.090
 CHA  N2   HN21  single  0.890  0.020  1.040
 CHA  N2   HN22  single  0.890  0.020  1.040
 CHA  O1   HO1   single  0.850  0.020  0.980

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
 CHA  H12   C1   H11   106.47  3.000
 CHA  H12   C1   O1    111.37  3.000
 CHA  H11   C1   O1    111.35  3.000
 CHA  H12   C1   C2    108.79  3.000
 CHA  H11   C1   C2    108.43  3.000
 CHA  O1    C1   C2    110.29  3.000
 CHA  H2    C2   N2    107.03  3.000
 CHA  H2    C2   C3    108.55  3.000
 CHA  N2    C2   C3    114.89  3.000
 CHA  H2    C2   C1    107.41  3.000
 CHA  N2    C2   C1    109.94  3.000
 CHA  C3    C2   C1    108.76  3.000
 CHA  H32   C3   H31   106.05  3.000
 CHA  H32   C3   C1'   108.69  3.000
 CHA  H31   C3   C1'   108.62  3.000
 CHA  H32   C3   C2    108.96  3.000
 CHA  H31   C3   C2    108.48  3.000
 CHA  C1'   C3   C2    115.62  3.000
 CHA  H1'   C1'  C6'   107.92  3.000
 CHA  H1'   C1'  C2'   107.25  3.000
 CHA  C6'   C1'  C2'   109.96  3.000
 CHA  H1'   C1'  C3    108.30  3.000
 CHA  C6'   C1'  C3    112.80  3.000
 CHA  C2'   C1'  C3    110.41  3.000
 CHA  H2'2  C2'  H2'1  106.33  3.000
 CHA  H2'2  C2'  C3'   109.34  3.000
 CHA  H2'1  C2'  C3'   110.21  3.000
 CHA  H2'2  C2'  C1'   108.89  3.000
 CHA  H2'1  C2'  C1'   109.65  3.000
 CHA  C3'   C2'  C1'   112.25  3.000
 CHA  H3'2  C3'  H3'1  106.39  3.000
 CHA  H3'2  C3'  C4'   110.31  3.000
 CHA  H3'1  C3'  C4'   109.19  3.000
 CHA  H3'2  C3'  C2'   110.16  3.000
 CHA  H3'1  C3'  C2'   109.31  3.000
 CHA  C4'   C3'  C2'   111.35  3.000
 CHA  H4'2  C4'  H4'1  106.41  3.000
 CHA  H4'2  C4'  C5'   109.30  3.000
 CHA  H4'1  C4'  C5'   110.29  3.000
 CHA  H4'2  C4'  C3'   109.34  3.000
 CHA  H4'1  C4'  C3'   110.32  3.000
 CHA  C5'   C4'  C3'   111.06  3.000
 CHA  H5'2  C5'  H5'1  106.34  3.000
 CHA  H5'2  C5'  C6'   110.05  3.000
 CHA  H5'1  C5'  C6'   109.24  3.000
 CHA  H5'2  C5'  C4'   110.24  3.000
 CHA  H5'1  C5'  C4'   109.23  3.000
 CHA  C6'   C5'  C4'   111.59  3.000
 CHA  H6'2  C6'  H6'1  106.22  3.000
 CHA  H6'2  C6'  C5'   109.59  3.000
 CHA  H6'1  C6'  C5'   109.36  3.000
 CHA  H6'2  C6'  C1'   110.65  3.000
 CHA  H6'1  C6'  C1'   108.83  3.000
 CHA  C5'   C6'  C1'   112.01  3.000
 CHA  HN22  N2   HN21  105.56  3.000
 CHA  HN22  N2   C2    109.85  3.000
 CHA  HN21  N2   C2    109.62  3.000
 CHA  HO1   O1   C1    107.86  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
 CHA  Var_01  C4'  C3'  C2'  C1'  -55.56  30.0  1
 CHA  Var_02  C4'  C5'  C6'  C1'   55.44  30.0  1
 CHA  Var_03  C5'  C4'  C3'  C2'   54.61  30.0  1
 CHA  Var_04  C6'  C5'  C4'  C3'  -54.68  30.0  1

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
 CHA  chir_01  C2   C1  C3   N2   positiv
 CHA  chir_02  C1'  C3  C2'  C6'  negativ

