# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:31:40 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)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
 O77  O77  N-[(3S)-3-amino-3-carboxypropyl]-L-histidine  ligand  32  18  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O77
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
 O77  C02   C  C      0   0.393  -1.5950  -2.5975   0.2758
 O77  C03   C  CH1    0  -0.183  -1.5848  -1.0478   0.2548
 O77  C04   C  CH2    0  -0.544  -2.8378  -0.5816  -0.5059
 O77  C05   C  CR5    0   0.349  -2.9918   0.8951  -0.5593
 O77  C06   C  CR15   0  -0.291  -3.0230   1.7741  -1.6063
 O77  C08   C  CR15   0   0.071  -3.2503   2.9651   0.1401
 O77  C12   C  CH2    0  -0.447   1.9662   0.1148  -0.1644
 O77  C13   C  CH1    0  -0.215   3.2816  -0.0552   0.5957
 O77  C15   C  C      0   0.385   4.4332   0.6074  -0.2019
 O77  N07   N  N      0  -0.445  -3.1846   3.0593  -1.1617
 O77  N09   N  NR15   0  -0.614  -3.1417   1.6825   0.5480
 O77  N10   N  NH1    0  -0.583  -0.4088  -0.4416  -0.3266
 O77  N14   N  NH2    0  -0.785   3.1267   0.4040   1.9681
 O77  O01   O  OC    -1  -0.616  -2.2958  -3.1358   1.1569
 O77  O16   O  OC    -1  -0.625   4.6702   0.1185  -1.3272
 O77  O17   O  O      0  -0.609   5.0252   1.5695   0.3260
 O77  O18   O  O      0  -0.606  -0.9439  -3.1760  -0.6166
 O77  H031  H  HCH1   0   0.205  -1.6666  -0.6948   1.2895
 O77  H041  H  HCH2   0   0.243  -2.7944  -0.9514  -1.5340
 O77  H042  H  HCH2   0   0.252  -3.7195  -1.0393  -0.0486
 O77  H061  H  HCR5   0   0.244  -2.9341   1.5398  -2.6569
 O77  H081  H  HCR5   0   0.271  -3.3786   3.7819   0.8340
 O77  H112  H  HCH2   0   0.177   1.0589  -1.6539   0.6505
 O77  H111  H  HCH2   0   0.203   0.5954  -0.1701   1.4650
 O77  H121  H  HCH2   0   0.217   2.1075  -0.2602  -1.1810
 O77  H122  H  HCH2   0   0.206   1.7301   1.1819  -0.2578
 O77  H131  H  HCH1   0   0.209   3.4979  -1.1308   0.6366
 O77  H091  H  HNR5   0   0.413  -3.1608   1.3677   1.5055
 O77  H2    H  HNH1   0   0.320  -0.2475  -0.8802  -1.2276
 O77  H3    H  HNH2   0   0.333   4.0171   0.3087   2.4415
 O77  H141  H  HNH2   0   0.319   2.9627   1.4047   1.9489
 O77  C11   C  CH2    0  -0.248   0.7876  -0.5996   0.4786

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
 O77  N09  C08   aromatic  1.350  0.020  1.350
 O77  N09  C05   aromatic  1.367  0.020  1.367
 O77  C08  N07   aromatic  1.307  0.020  1.307
 O77  O18  C02   deloc     1.247  0.020  1.247
 O77  C04  C05   single    1.486  0.020  1.486
 O77  C04  C03   single    1.538  0.020  1.538
 O77  C05  C06   aromatic  1.367  0.020  1.367
 O77  C02  O01   deloc     1.248  0.020  1.248
 O77  C02  C03   single    1.550  0.020  1.550
 O77  N07  C06   aromatic  1.369  0.020  1.369
 O77  C03  N10   single    1.445  0.020  1.445
 O77  N10  C11   single    1.451  0.020  1.451
 O77  C11  C12   single    1.521  0.020  1.521
 O77  C12  C13   single    1.529  0.020  1.529
 O77  N14  C13   single    1.455  0.020  1.455
 O77  C13  C15   single    1.550  0.020  1.550
 O77  C15  O17   deloc     1.247  0.020  1.247
 O77  C15  O16   deloc     1.250  0.020  1.250
 O77  C03  H031  single    0.970  0.020  1.090
 O77  C04  H041  single    0.970  0.020  1.090
 O77  C04  H042  single    0.970  0.020  1.090
 O77  C06  H061  single    0.930  0.020  1.080
 O77  C08  H081  single    0.930  0.020  1.080
 O77  C11  H112  single    0.970  0.020  1.090
 O77  C11  H111  single    0.970  0.020  1.090
 O77  C12  H121  single    0.970  0.020  1.090
 O77  C12  H122  single    0.970  0.020  1.090
 O77  C13  H131  single    0.970  0.020  1.090
 O77  N09  H091  single    0.860  0.020  1.020
 O77  N10  H2    single    0.890  0.020  1.040
 O77  N14  H3    single    0.890  0.020  1.040
 O77  N14  H141  single    0.890  0.020  1.040

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
 O77  O18   C02  O01   126.76  3.000
 O77  O01   C02  C03   116.40  3.000
 O77  O18   C02  C03   116.79  3.000
 O77  H031  C03  N10   107.78  3.000
 O77  H031  C03  C04   107.96  3.000
 O77  N10   C03  C04   109.68  3.000
 O77  H031  C03  C02   107.98  3.000
 O77  N10   C03  C02   115.48  3.000
 O77  C04   C03  C02   107.72  3.000
 O77  H042  C04  H041  106.48  3.000
 O77  H042  C04  C05   110.33  3.000
 O77  H041  C04  C05   107.85  3.000
 O77  H042  C04  C03   108.85  3.000
 O77  H041  C04  C03   109.28  3.000
 O77  C05   C04  C03   113.79  3.000
 O77  N09   C05  C06   104.32  3.000
 O77  C06   C05  C04   131.98  3.000
 O77  N09   C05  C04   123.70  3.000
 O77  H061  C06  N07   121.94  3.000
 O77  H061  C06  C05   127.12  3.000
 O77  N07   C06  C05   110.94  3.000
 O77  H081  C08  N09   122.29  3.000
 O77  H081  C08  N07   126.29  3.000
 O77  N09   C08  N07   111.43  3.000
 O77  H122  C12  H121  106.41  3.000
 O77  H122  C12  C13   109.61  3.000
 O77  H121  C12  C13   108.25  3.000
 O77  H122  C12  C11   109.04  3.000
 O77  H121  C12  C11   109.42  3.000
 O77  C13   C12  C11   113.85  3.000
 O77  H131  C13  N14   107.16  3.000
 O77  H131  C13  C15   106.96  3.000
 O77  N14   C13  C15   115.44  3.000
 O77  H131  C13  C12   107.28  3.000
 O77  C15   C13  C12   109.63  3.000
 O77  N14   C13  C12   110.01  3.000
 O77  O17   C15  O16   126.38  3.000
 O77  O16   C15  C13   115.92  3.000
 O77  O17   C15  C13   117.70  3.000
 O77  C08   N07  C06   105.17  3.000
 O77  H091  N09  C08   125.59  3.000
 O77  H091  N09  C05   126.27  3.000
 O77  C08   N09  C05   108.14  3.000
 O77  H2    N10  C11   108.34  3.000
 O77  H2    N10  C03   107.77  3.000
 O77  C11   N10  C03   113.71  3.000
 O77  H141  N14  H3    104.11  3.000
 O77  H141  N14  C13   108.10  3.000
 O77  H3    N14  C13   108.51  3.000
 O77  H111  C11  H112  106.17  3.000
 O77  H111  C11  N10   108.25  3.000
 O77  H112  C11  N10   113.19  3.000
 O77  H111  C11  C12   109.47  3.000
 O77  H112  C11  C12   108.94  3.000
 O77  N10   C11  C12   110.69  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
 O77  CONST_01  N07   C08  N09  C05     0.00   0.0  0
 O77  CONST_02  C08   N07  C06  C05     0.00   0.0  0
 O77  CONST_03  C08   N09  C05  C06     0.00   0.0  0
 O77  CONST_04  N09   C08  N07  C06     0.00   0.0  0
 O77  CONST_05  N09   C05  C06  N07     0.00   0.0  0
 O77  CONST_06  C08   N09  C05  C04   180.00   0.0  0
 O77  CONST_07  N07   C06  C05  C04   180.00   0.0  0
 O77  CONST_08  H081  C08  N09  C05   180.00   0.0  0
 O77  CONST_09  H091  N09  C05  C06   180.00   0.0  0
 O77  CONST_10  H061  C06  N07  C08   180.00   0.0  0
 O77  Var_01    N09   C05  C04  C03   -61.73  30.0  2
 O77  Var_02    C12   C11  N10  C03  -177.47  30.0  3
 O77  Var_03    N10   C11  C12  C13  -177.54  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
 O77  chir_01  C03  C04  C02  N10  negativ
 O77  chir_02  C13  N14  C12  C15  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
 O77  plan-1  C04   0.020
 O77  plan-1  C05   0.020
 O77  plan-1  C06   0.020
 O77  plan-1  C08   0.020
 O77  plan-1  N07   0.020
 O77  plan-1  N09   0.020
 O77  plan-1  H061  0.020
 O77  plan-1  H081  0.020
 O77  plan-1  H091  0.020
 O77  plan-2  C02   0.020
 O77  plan-2  C03   0.020
 O77  plan-2  O01   0.020
 O77  plan-2  O18   0.020
 O77  plan-3  C13   0.020
 O77  plan-3  C15   0.020
 O77  plan-3  O16   0.020
 O77  plan-3  O17   0.020

