# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:46:12 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 3-cyclohexyl-N-methyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](CC1CCCCC1)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
 H7V  H7V  3-cyclohexyl-N-methyl-L-alanine  ligand  31  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H7V
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
 H7V  N    N  NH1    0  -0.579   1.4630   1.4235  -0.6325
 H7V  CA   C  CH1    0  -0.203   1.3856   0.1923   0.1316
 H7V  C    C  C      0   0.396   2.6885  -0.6462   0.1340
 H7V  O    O  O      0  -0.612   3.4636  -0.4960  -0.8328
 H7V  CB   C  CH2    0  -0.416   0.2481  -0.6891  -0.3964
 H7V  C01  C  CH1    0  -0.206  -1.1459  -0.0660  -0.3472
 H7V  C02  C  CH2    0  -0.422  -1.6183   0.1958   1.0827
 H7V  C03  C  CH2    0  -0.426  -3.0363   0.7597   1.1315
 H7V  C04  C  CH2    0  -0.427  -4.0227  -0.1374   0.3929
 H7V  C05  C  CH2    0  -0.429  -3.5675  -0.3882  -1.0399
 H7V  C06  C  CH2    0  -0.413  -2.1522  -0.9550  -1.0801
 H7V  C07  C  CH3    0  -0.520   2.2883   2.4299   0.0046
 H7V  OXT  O  OC    -1  -0.621   2.8348  -1.4412   1.0857
 H7V  H    H  HNH1   0   0.324   1.8794   1.1933  -1.5278
 H7V  HA   H  HCH1   0   0.205   1.1605   0.4617   1.1695
 H7V  HB2  H  HCH2   0   0.208   0.4782  -0.9630  -1.4339
 H7V  HB1  H  HCH2   0   0.209   0.2398  -1.6253   0.1713
 H7V  H07  H  HCH1   0   0.199  -1.1044   0.8969  -0.8700
 H7V  H09  H  HCH2   0   0.198  -1.5837  -0.7432   1.6498
 H7V  H10  H  HCH2   0   0.224  -0.9384   0.8849   1.5900
 H7V  H11  H  HCH2   0   0.221  -3.3485   0.8916   2.1710
 H7V  H12  H  HCH2   0   0.204  -3.0437   1.7576   0.6798
 H7V  H14  H  HCH2   0   0.204  -4.1009  -1.0957   0.9187
 H7V  H13  H  HCH2   0   0.222  -5.0225   0.3041   0.4035
 H7V  H16  H  HCH2   0   0.221  -4.2591  -1.0678  -1.5447
 H7V  H15  H  HCH2   0   0.204  -3.5952   0.5524  -1.6013
 H7V  H17  H  HCH2   0   0.218  -1.8326  -1.0926  -2.1178
 H7V  H18  H  HCH2   0   0.198  -2.1507  -1.9531  -0.6249
 H7V  H04  H  HCH3   0   0.187   3.3120   2.1062   0.2346
 H7V  H03  H  HCH3   0   0.221   2.3579   3.3120  -0.6339
 H7V  H02  H  HCH3   0   0.213   1.8260   2.7438   0.9431

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
 H7V  O    C    deloc   1.248  0.020  1.248
 H7V  C    CA   single  1.549  0.020  1.549
 H7V  CB   CA   single  1.533  0.020  1.533
 H7V  CB   C01  single  1.528  0.020  1.528
 H7V  C06  C01  single  1.530  0.020  1.530
 H7V  C06  C05  single  1.525  0.020  1.525
 H7V  CA   N    single  1.451  0.020  1.451
 H7V  C01  C02  single  1.529  0.020  1.529
 H7V  C05  C04  single  1.524  0.020  1.524
 H7V  C02  C03  single  1.527  0.020  1.527
 H7V  C07  N    single  1.449  0.020  1.449
 H7V  C04  C03  single  1.524  0.020  1.524
 H7V  C    OXT  deloc   1.249  0.020  1.249
 H7V  N    H    single  0.860  0.020  1.020
 H7V  CA   HA   single  0.970  0.020  1.090
 H7V  CB   HB2  single  0.970  0.020  1.090
 H7V  CB   HB1  single  0.970  0.020  1.090
 H7V  C01  H07  single  0.970  0.020  1.090
 H7V  C02  H09  single  0.970  0.020  1.090
 H7V  C02  H10  single  0.970  0.020  1.090
 H7V  C03  H11  single  0.970  0.020  1.090
 H7V  C03  H12  single  0.970  0.020  1.090
 H7V  C04  H14  single  0.970  0.020  1.090
 H7V  C04  H13  single  0.970  0.020  1.090
 H7V  C05  H16  single  0.970  0.020  1.090
 H7V  C05  H15  single  0.970  0.020  1.090
 H7V  C06  H17  single  0.970  0.020  1.090
 H7V  C06  H18  single  0.970  0.020  1.090
 H7V  C07  H04  single  0.970  0.020  1.090
 H7V  C07  H03  single  0.970  0.020  1.090
 H7V  C07  H02  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
 H7V  H    N    C07  108.18  3.000
 H7V  H    N    CA   107.11  3.000
 H7V  C07  N    CA   112.84  3.000
 H7V  HA   CA   CB   108.37  3.000
 H7V  HA   CA   C    107.72  3.000
 H7V  CB   CA   C    108.26  3.000
 H7V  HA   CA   N    107.53  3.000
 H7V  CB   CA   N    110.25  3.000
 H7V  C    CA   N    114.53  3.000
 H7V  OXT  C    O    126.46  3.000
 H7V  OXT  C    CA   116.38  3.000
 H7V  O    C    CA   117.12  3.000
 H7V  HB1  CB   HB2  106.16  3.000
 H7V  HB1  CB   C01  108.97  3.000
 H7V  HB2  CB   C01  108.88  3.000
 H7V  HB1  CB   CA   108.58  3.000
 H7V  HB2  CB   CA   108.27  3.000
 H7V  C01  CB   CA   115.57  3.000
 H7V  H07  C01  C06  107.87  3.000
 H7V  H07  C01  C02  107.90  3.000
 H7V  C06  C01  C02  110.15  3.000
 H7V  H07  C01  CB   107.96  3.000
 H7V  C02  C01  CB   112.46  3.000
 H7V  C06  C01  CB   110.35  3.000
 H7V  H10  C02  H09  106.26  3.000
 H7V  H10  C02  C03  109.27  3.000
 H7V  H09  C02  C03  109.19  3.000
 H7V  H10  C02  C01  110.49  3.000
 H7V  H09  C02  C01  109.09  3.000
 H7V  C03  C02  C01  112.35  3.000
 H7V  H12  C03  H11  106.27  3.000
 H7V  H12  C03  C04  109.38  3.000
 H7V  H11  C03  C04  110.30  3.000
 H7V  H12  C03  C02  109.24  3.000
 H7V  H11  C03  C02  109.89  3.000
 H7V  C04  C03  C02  111.60  3.000
 H7V  H13  C04  H14  106.46  3.000
 H7V  H13  C04  C05  110.41  3.000
 H7V  H14  C04  C05  109.18  3.000
 H7V  H13  C04  C03  110.46  3.000
 H7V  H14  C04  C03  109.17  3.000
 H7V  C05  C04  C03  111.04  3.000
 H7V  H15  C05  H16  106.32  3.000
 H7V  H15  C05  C06  109.20  3.000
 H7V  H16  C05  C06  110.11  3.000
 H7V  H15  C05  C04  109.44  3.000
 H7V  H16  C05  C04  110.34  3.000
 H7V  C06  C05  C04  111.29  3.000
 H7V  H18  C06  H17  106.17  3.000
 H7V  H18  C06  C05  109.18  3.000
 H7V  H17  C06  C05  110.04  3.000
 H7V  H18  C06  C01  109.21  3.000
 H7V  H17  C06  C01  109.59  3.000
 H7V  C05  C06  C01  112.45  3.000
 H7V  H02  C07  H03  107.30  3.000
 H7V  H02  C07  H04  107.42  3.000
 H7V  H03  C07  H04  107.54  3.000
 H7V  H02  C07  N    109.65  3.000
 H7V  H03  C07  N    109.91  3.000
 H7V  H04  C07  N    114.73  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
 H7V  Var_01  C04  C05  C06  C01  -55.46  30.0  1
 H7V  Var_02  C04  C03  C02  C01   54.93  30.0  1
 H7V  Var_03  C05  C04  C03  C02  -54.78  30.0  1
 H7V  Var_04  C06  C05  C04  C03   54.95  30.0  1
 H7V  Var_05  H04  C07  N    CA    55.59  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
 H7V  chir_01  CA   C   CB   N    positiv
 H7V  chir_02  C01  CB  C06  C02  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
 H7V  plan-1  CA   0.020
 H7V  plan-1  C    0.020
 H7V  plan-1  O    0.020
 H7V  plan-1  OXT  0.020

