# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:11:14 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CC(O)=O)Cc1c[nH]c2ccccc12
#
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
 HT7  HT7  '(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid'  L-peptide  30  16  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HT7
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
 HT7  N    N  NH2   0  -0.790   1.4113   0.9091   0.4914
 HT7  CB   C  CH1   0  -0.088   1.6811  -0.3752  -0.1324
 HT7  CG   C  CH2   0  -0.536   0.6067  -0.8639  -1.1183
 HT7  CD   C  CR5   0   0.012  -0.7419  -0.9885  -0.4893
 HT7  CE2  C  CR56  0   0.015  -1.7481   0.0274  -0.3759
 HT7  CZ3  C  CR16  0  -0.376  -1.8420   1.3540  -0.8158
 HT7  CH3  C  CR16  0  -0.268  -2.9872   2.0738  -0.5378
 HT7  CT2  C  CR16  0  -0.286  -4.0500   1.4967   0.1782
 HT7  CH2  C  CR16  0  -0.305  -3.9889   0.1905   0.6234
 HT7  CZ2  C  CR56  0   0.353  -2.8315  -0.5335   0.3379
 HT7  NZ1  N  NR15  0  -0.685  -2.4943  -1.8190   0.6402
 HT7  CE1  C  CR15  0  -0.080  -1.2488  -2.0883   0.1463
 HT7  CA   C  CH2   0  -0.561   3.0387  -0.2970  -0.8285
 HT7  C    C  C     0   0.543   4.1122   0.0856   0.1526
 HT7  O    O  O     0  -0.455   4.3669  -0.5402   1.1531
 HT7  OXT  O  OH1   0  -0.590   4.7712   1.1847  -0.1969
 HT7  HN1  H  HNH2  0   0.338   1.2998   1.6235  -0.2200
 HT7  HA2  H  HNH2  0   0.356   0.5324   0.8718   0.9933
 HT7  HA   H  HCH1  0   0.238   1.7507  -1.1157   0.6699
 HT7  HA1  H  HCH2  0   0.233   0.5644  -0.1739  -1.9687
 HT7  HB2  H  HCH2  0   0.243   0.9174  -1.8315  -1.5225
 HT7  HB1  H  HCH2  0   0.282   3.2955  -1.2722  -1.2504
 HT7  HC2  H  HCH2  0   0.257   2.9968   0.4146  -1.6558
 HT7  HE1  H  HCR5  0   0.279  -0.8066  -3.0633   0.2821
 HT7  HZ3  H  HCR6  0   0.237  -1.0305   1.8126  -1.3679
 HT7  HH3  H  HCR6  0   0.245  -3.0721   3.0993  -0.8736
 HT7  HT2  H  HCR6  0   0.248  -4.9333   2.0875   0.3846
 HT7  HH2  H  HCR6  0   0.258  -4.8091  -0.2538   1.1730
 HT7  HZ1  H  HNR5  0   0.408  -3.0688  -2.4744   1.1425
 HT7  HXT  H  HOH1  0   0.477   5.4536   1.3812   0.4627

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
 HT7  N    CB   single    1.453  0.020  1.453
 HT7  CB   CG   single    1.538  0.020  1.538
 HT7  CB   CA   single    1.530  0.020  1.530
 HT7  CG   CD   single    1.493  0.020  1.493
 HT7  CD   CE2  aromatic  1.434  0.020  1.434
 HT7  CD   CE1  aromatic  1.368  0.020  1.368
 HT7  CE2  CZ3  aromatic  1.401  0.020  1.401
 HT7  CE2  CZ2  aromatic  1.414  0.020  1.414
 HT7  CZ3  CH3  aromatic  1.381  0.020  1.381
 HT7  CH3  CT2  aromatic  1.406  0.020  1.406
 HT7  CT2  CH2  aromatic  1.381  0.020  1.381
 HT7  CH2  CZ2  aromatic  1.395  0.020  1.395
 HT7  CZ2  NZ1  aromatic  1.363  0.020  1.363
 HT7  NZ1  CE1  aromatic  1.367  0.020  1.367
 HT7  CA   C    single    1.525  0.021  1.525
 HT7  C    O    double    1.231  0.020  1.231
 HT7  C    OXT  single    1.328  0.020  1.328
 HT7  N    HN1  single    0.890  0.020  1.040
 HT7  N    HA2  single    0.890  0.020  1.040
 HT7  CB   HA   single    0.970  0.020  1.090
 HT7  CG   HA1  single    0.970  0.020  1.090
 HT7  CG   HB2  single    0.970  0.020  1.090
 HT7  CA   HB1  single    0.970  0.020  1.090
 HT7  CA   HC2  single    0.970  0.020  1.090
 HT7  CE1  HE1  single    0.930  0.020  1.080
 HT7  CZ3  HZ3  single    0.930  0.020  1.080
 HT7  CH3  HH3  single    0.930  0.020  1.080
 HT7  CT2  HT2  single    0.930  0.020  1.080
 HT7  CH2  HH2  single    0.930  0.020  1.080
 HT7  NZ1  HZ1  single    0.860  0.020  1.020
 HT7  OXT  HXT  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
 HT7  HA2  N    HN1  106.14  3.000
 HT7  HA2  N    CB   109.96  3.000
 HT7  HN1  N    CB   109.99  3.000
 HT7  HA   CB   CA   109.00  3.000
 HT7  HA   CB   CG   107.43  3.000
 HT7  CA   CB   CG   110.18  3.000
 HT7  HA   CB   N    107.17  3.000
 HT7  CA   CB   N    110.50  1.700
 HT7  CG   CB   N    115.24  3.000
 HT7  HB2  CG   HA1  106.34  3.000
 HT7  HB2  CG   CD   109.78  3.000
 HT7  HA1  CG   CD   110.15  3.000
 HT7  HB2  CG   CB   108.63  3.000
 HT7  HA1  CG   CB   108.92  3.000
 HT7  CD   CG   CB   112.79  3.000
 HT7  CE1  CD   CE2  105.83  3.000
 HT7  CE1  CD   CG   126.70  3.000
 HT7  CE2  CD   CG   127.43  3.000
 HT7  CZ2  CE2  CZ3  118.88  3.000
 HT7  CZ2  CE2  CD   107.25  3.000
 HT7  CZ3  CE2  CD   133.87  3.000
 HT7  HZ3  CZ3  CH3  120.21  3.000
 HT7  HZ3  CZ3  CE2  120.70  3.000
 HT7  CH3  CZ3  CE2  119.08  3.000
 HT7  HH3  CH3  CT2  119.19  3.000
 HT7  HH3  CH3  CZ3  119.77  3.000
 HT7  CT2  CH3  CZ3  121.04  3.000
 HT7  HT2  CT2  CH2  119.39  3.000
 HT7  HT2  CT2  CH3  119.34  3.000
 HT7  CH2  CT2  CH3  121.26  3.000
 HT7  HH2  CH2  CZ2  121.30  3.000
 HT7  HH2  CH2  CT2  121.20  3.000
 HT7  CZ2  CH2  CT2  117.49  3.000
 HT7  NZ1  CZ2  CH2  130.50  3.000
 HT7  NZ1  CZ2  CE2  107.26  3.000
 HT7  CH2  CZ2  CE2  122.24  3.000
 HT7  HZ1  NZ1  CE1  124.93  3.000
 HT7  HZ1  NZ1  CZ2  125.73  3.000
 HT7  CE1  NZ1  CZ2  109.34  3.000
 HT7  HE1  CE1  NZ1  120.40  3.000
 HT7  HE1  CE1  CD   129.28  3.000
 HT7  NZ1  CE1  CD   110.32  3.000
 HT7  HC2  CA   HB1  107.33  3.000
 HT7  HC2  CA   C    110.85  3.000
 HT7  HB1  CA   C    108.12  3.000
 HT7  HC2  CA   CB   110.15  3.000
 HT7  HB1  CA   CB   109.81  3.000
 HT7  C    CA   CB   110.10  1.900
 HT7  OXT  C    O    122.84  3.000
 HT7  OXT  C    CA   113.15  3.000
 HT7  O    C    CA   120.80  1.700
 HT7  HXT  OXT  C    109.76  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
 HT7  CONST_01  CH3  CZ3  CE2  CD   180.00   0.0  0
 HT7  CONST_02  CH2  CZ2  CE2  CD   180.00   0.0  0
 HT7  CONST_03  NZ1  CZ2  CE2  CD     0.00   0.0  0
 HT7  CONST_04  CZ2  NZ1  CE1  CD     0.00   0.0  0
 HT7  CONST_05  NZ1  CE1  CD   CE2    0.00   0.0  0
 HT7  CONST_06  CT2  CH3  CZ3  CE2    0.00   0.0  0
 HT7  CONST_07  CT2  CH2  CZ2  CE2    0.00   0.0  0
 HT7  CONST_08  CE1  NZ1  CZ2  CE2    0.00   0.0  0
 HT7  CONST_09  CE1  CD   CE2  CZ3  180.00   0.0  0
 HT7  CONST_10  CH2  CZ2  CE2  CZ3    0.00   0.0  0
 HT7  CONST_11  NZ1  CZ2  CE2  CZ3  180.00   0.0  0
 HT7  CONST_12  CH2  CT2  CH3  CZ3    0.00   0.0  0
 HT7  CONST_13  CZ2  CE2  CZ3  CH3    0.00   0.0  0
 HT7  CONST_14  CZ2  CH2  CT2  CH3    0.00   0.0  0
 HT7  CONST_15  NZ1  CZ2  CH2  CT2  180.00   0.0  0
 HT7  CONST_16  CE1  NZ1  CZ2  CH2  180.00   0.0  0
 HT7  CONST_17  CE1  CD   CE2  CZ2    0.00   0.0  0
 HT7  CONST_18  CZ3  CE2  CD   CG     0.00   0.0  0
 HT7  CONST_19  CZ2  CE2  CD   CG   180.00   0.0  0
 HT7  CONST_20  NZ1  CE1  CD   CG   180.00   0.0  0
 HT7  CONST_21  HZ3  CZ3  CE2  CD     0.00   0.0  0
 HT7  CONST_22  HZ1  NZ1  CE1  CD   180.00   0.0  0
 HT7  CONST_23  HE1  CE1  CD   CE2  180.00   0.0  0
 HT7  CONST_24  HH3  CH3  CZ3  CE2  180.00   0.0  0
 HT7  CONST_25  HH2  CH2  CZ2  CE2  180.00   0.0  0
 HT7  CONST_26  HT2  CT2  CH3  CZ3  180.00   0.0  0
 HT7  CONST_27  HXT  OXT  C    CA   180.00   0.0  0
 HT7  Var_01    CE2  CD   CG   CB    88.35  30.0  2
 HT7  Var_02    O    C    CA   CB    57.91  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
 HT7  chir_01  CB  N  CG  CA  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
 HT7  plan-1  CG   0.020
 HT7  plan-1  CD   0.020
 HT7  plan-1  CE2  0.020
 HT7  plan-1  CZ3  0.020
 HT7  plan-1  CH3  0.020
 HT7  plan-1  CT2  0.020
 HT7  plan-1  CH2  0.020
 HT7  plan-1  CZ2  0.020
 HT7  plan-1  NZ1  0.020
 HT7  plan-1  CE1  0.020
 HT7  plan-1  HE1  0.020
 HT7  plan-1  HZ3  0.020
 HT7  plan-1  HH3  0.020
 HT7  plan-1  HT2  0.020
 HT7  plan-1  HH2  0.020
 HT7  plan-1  HZ1  0.020
 HT7  plan-2  CA   0.020
 HT7  plan-2  C    0.020
 HT7  plan-2  O    0.020
 HT7  plan-2  OXT  0.020
 HT7  plan-2  HXT  0.020

