# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:10:47 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (3R)-3-aminocyclohex-1-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CCCC(=C1)C(O)=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
 GBC  GBC  '(3R)-3-aminocyclohex-1-ene-1-carboxylic acid'  ligand  21  10  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GBC
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
 GBC  C1    C  C     0  -0.079  -0.0912  -0.0696   0.5744
 GBC  C2    C  C1    0  -0.200   0.8455  -0.2316  -0.3642
 GBC  C3    C  CH1   0  -0.104   0.5653  -0.3005  -1.8351
 GBC  C4    C  CH2   0  -0.446  -0.8139   0.2629  -2.1465
 GBC  C5    C  CH2   0  -0.455  -1.8468  -0.3284  -1.1994
 GBC  C6    C  CH2   0  -0.474  -1.5547   0.0600   0.2468
 GBC  C7    C  C     0   0.519   0.3601   0.0110   1.9862
 GBC  N3    N  NH2   0  -0.803   1.5970   0.4404  -2.5528
 GBC  O1    O  O     0  -0.449   1.4930  -0.1755   2.3682
 GBC  O2    O  OH1   0  -0.595  -0.6298   0.3261   2.8148
 GBC  H2    H  H     0   0.261   1.8842  -0.3299  -0.0640
 GBC  H3    H  HCH1  0   0.225   0.5590  -1.3707  -2.1048
 GBC  H41   H  HCH2  0   0.222  -0.7843   1.3518  -2.0366
 GBC  H42   H  HCH2  0   0.239  -1.0728   0.0515  -3.1868
 GBC  H51   H  HCH2  0   0.242  -2.8506   0.0021  -1.4706
 GBC  H52   H  HCH2  0   0.226  -1.8417  -1.4187  -1.2931
 GBC  H61   H  HCH2  0   0.245  -1.8783   1.0901   0.4291
 GBC  H62   H  HCH2  0   0.250  -2.1491  -0.5625   0.9192
 GBC  HN31  H  HNH2  0   0.346   2.4949  -0.0085  -2.4134
 GBC  HN32  H  HNH2  0   0.348   1.4153   0.3689  -3.5471
 GBC  HO2   H  HOH1  0   0.482  -0.2945   0.3720   3.7225

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
 GBC  C1  C2    double  1.336  0.020  1.336
 GBC  C1  C6    single  1.505  0.020  1.505
 GBC  C1  C7    single  1.484  0.020  1.484
 GBC  C2  C3    single  1.499  0.020  1.499
 GBC  C2  H2    single  0.930  0.020  1.080
 GBC  C3  C4    single  1.522  0.020  1.522
 GBC  C3  N3    single  1.459  0.020  1.459
 GBC  C3  H3    single  0.970  0.020  1.090
 GBC  C4  C5    single  1.521  0.020  1.521
 GBC  C4  H41   single  0.970  0.020  1.090
 GBC  C4  H42   single  0.970  0.020  1.090
 GBC  C5  C6    single  1.526  0.020  1.526
 GBC  C5  H51   single  0.970  0.020  1.090
 GBC  C5  H52   single  0.970  0.020  1.090
 GBC  C6  H61   single  0.970  0.020  1.090
 GBC  C6  H62   single  0.970  0.020  1.090
 GBC  C7  O1    double  1.210  0.020  1.210
 GBC  C7  O2    single  1.329  0.020  1.329
 GBC  N3  HN31  single  0.890  0.020  1.040
 GBC  N3  HN32  single  0.890  0.020  1.040
 GBC  O2  HO2   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
 GBC  C7    C1  C6    119.86  3.000
 GBC  C7    C1  C2    117.49  3.000
 GBC  C6    C1  C2    122.63  3.000
 GBC  H2    C2  C3    116.48  3.000
 GBC  H2    C2  C1    119.18  3.000
 GBC  C3    C2  C1    124.33  3.000
 GBC  H3    C3  N3    112.10  3.000
 GBC  H3    C3  C4    107.68  3.000
 GBC  N3    C3  C4    110.62  3.000
 GBC  H3    C3  C2    106.59  3.000
 GBC  N3    C3  C2    109.10  3.000
 GBC  C4    C3  C2    110.68  3.000
 GBC  H42   C4  H41   107.12  3.000
 GBC  H42   C4  C5    110.89  3.000
 GBC  H41   C4  C5    110.02  3.000
 GBC  H42   C4  C3    109.75  3.000
 GBC  H41   C4  C3    108.85  3.000
 GBC  C5    C4  C3    110.13  3.000
 GBC  H52   C5  H51   106.55  3.000
 GBC  H52   C5  C6    109.50  3.000
 GBC  H51   C5  C6    109.55  3.000
 GBC  H52   C5  C4    109.32  3.000
 GBC  H51   C5  C4    110.63  3.000
 GBC  C6    C5  C4    111.18  3.000
 GBC  H62   C6  H61   105.84  3.000
 GBC  H62   C6  C5    109.53  3.000
 GBC  H61   C6  C5    109.92  3.000
 GBC  H62   C6  C1    110.24  3.000
 GBC  H61   C6  C1    109.39  3.000
 GBC  C5    C6  C1    111.75  3.000
 GBC  O2    C7  O1    122.49  3.000
 GBC  O2    C7  C1    112.30  3.000
 GBC  O1    C7  C1    125.21  3.000
 GBC  HN32  N3  HN31  105.23  3.000
 GBC  HN32  N3  C3    108.67  3.000
 GBC  HN31  N3  C3    109.51  3.000
 GBC  HO2   O2  C7    109.73  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
 GBC  CONST_01  HO2  O2  C7  C1  180.00   0.0  0
 GBC  Var_01    C4   C5  C6  C1  -43.80  30.0  1
 GBC  Var_02    C5   C6  C1  C2   12.92  30.0  1
 GBC  Var_03    C6   C1  C2  C3    0.14  30.0  1
 GBC  Var_04    C6   C5  C4  C3   63.00  30.0  1
 GBC  Var_05    O1   C7  C1  C2   -6.90  30.0  2

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
 GBC  chir_01  C3  C2  C4  N3  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
 GBC  plan-1  C1   0.020
 GBC  plan-1  C7   0.020
 GBC  plan-1  O1   0.020
 GBC  plan-1  O2   0.020
 GBC  plan-1  HO2  0.020

