# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 05:24:27 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  34  18  .  2022-07-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.527  -1.6534  -2.5936   0.2444
 O77  C03   C  CH1   0  -0.189  -1.6230  -1.0687   0.2401
 O77  C04   C  CH2   0  -0.549  -2.8560  -0.5731  -0.5453
 O77  C05   C  CR5   0   0.351  -2.9490   0.9077  -0.5932
 O77  C06   C  CR15  0  -0.276  -2.8556   1.7888  -1.6339
 O77  C08   C  CR15  0   0.075  -3.1813   2.9810   0.0961
 O77  C12   C  CH2   0  -0.457   1.9244   0.0909  -0.1153
 O77  C13   C  CH1   0  -0.210   3.2409  -0.1231   0.6412
 O77  C15   C  C     0   0.522   4.3545   0.6396  -0.0655
 O77  N07   N  N     0  -0.444  -3.0024   3.0760  -1.1954
 O77  N09   N  NR15  0  -0.615  -3.1586   1.6948   0.5046
 O77  N10   N  NH1   0  -0.575  -0.4224  -0.5112  -0.3082
 O77  N14   N  NH2   0  -0.776   3.0951   0.2293   2.0324
 O77  O01   O  OH1   0  -0.591  -2.5136  -3.0752   1.1325
 O77  O16   O  OH1   0  -0.594   4.6660   0.0999  -1.2386
 O77  O17   O  O     0  -0.440   4.8923   1.6258   0.3723
 O77  O18   O  O     0  -0.437  -1.0005  -3.2858  -0.4955
 O77  H031  H  HCH1  0   0.269  -1.7163  -0.7322   1.2780
 O77  H041  H  HCH2  0   0.269  -2.8012  -0.9421  -1.5722
 O77  H042  H  HCH2  0   0.275  -3.7622  -0.9987  -0.1074
 O77  H061  H  HCR5  0   0.248  -2.6897   1.5532  -2.6747
 O77  H081  H  HCR5  0   0.274  -3.3347   3.8002   0.7815
 O77  H112  H  HCH2  0   0.195   1.0813  -1.7635   0.5670
 O77  H111  H  HCH2  0   0.229   0.5778  -0.3616   1.4974
 O77  H121  H  HCH2  0   0.244   2.0579  -0.1990  -1.1604
 O77  H122  H  HCH2  0   0.235   1.6641   1.1541  -0.1128
 O77  H131  H  HCH1  0   0.268   3.4941  -1.1874   0.5842
 O77  H091  H  HNR5  0   0.415  -3.2854   1.3799   1.4538
 O77  H2    H  HNH1  0   0.341  -0.2809  -0.8366  -1.2573
 O77  H3    H  HNH2  0   0.354   3.9495   0.0348   2.5383
 O77  H141  H  HNH2  0   0.343   2.9272   1.2237   2.1260
 O77  H4    H  HOH1  0   0.482  -2.5501  -4.0423   1.0753
 O77  H5    H  HOH1  0   0.481   5.3575   0.6213  -1.6733
 O77  C11   C  CH2   0  -0.246   0.7764  -0.7094   0.4820

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   double    1.205  0.020  1.205
 O77  C04  C05   single    1.485  0.020  1.485
 O77  C04  C03   single    1.544  0.020  1.544
 O77  C05  C06   aromatic  1.367  0.020  1.367
 O77  C02  O01   single    1.327  0.020  1.327
 O77  C02  C03   single    1.525  0.020  1.525
 O77  N07  C06   aromatic  1.368  0.020  1.368
 O77  C03  N10   single    1.433  0.020  1.433
 O77  N10  C11   single    1.449  0.020  1.449
 O77  C11  C12   single    1.522  0.020  1.522
 O77  C12  C13   single    1.533  0.020  1.533
 O77  N14  C13   single    1.443  0.020  1.443
 O77  C13  C15   single    1.524  0.020  1.524
 O77  C15  O17   double    1.206  0.020  1.206
 O77  C15  O16   single    1.328  0.020  1.328
 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
 O77  O01  H4    single    0.850  0.020  0.980
 O77  O16  H5    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
 O77  O18   C02  O01   123.61  3.000
 O77  O01   C02  C03   112.19  3.000
 O77  O18   C02  C03   124.17  3.000
 O77  H031  C03  N10   108.33  3.000
 O77  H031  C03  C04   108.40  3.000
 O77  N10   C03  C04   110.47  3.000
 O77  H031  C03  C02   107.62  3.000
 O77  N10   C03  C02   114.00  3.000
 O77  C04   C03  C02   107.85  3.000
 O77  H042  C04  H041  106.66  3.000
 O77  H042  C04  C05   110.45  3.000
 O77  H041  C04  C05   108.04  3.000
 O77  H042  C04  C03   109.48  3.000
 O77  H041  C04  C03   109.25  3.000
 O77  C05   C04  C03   112.75  3.000
 O77  N09   C05  C06   104.52  3.000
 O77  C06   C05  C04   131.55  3.000
 O77  N09   C05  C04   123.92  3.000
 O77  H061  C06  N07   122.06  3.000
 O77  H061  C06  C05   127.13  3.000
 O77  N07   C06  C05   110.81  3.000
 O77  H081  C08  N09   122.25  3.000
 O77  H081  C08  N07   126.28  3.000
 O77  N09   C08  N07   111.47  3.000
 O77  H122  C12  H121  106.80  3.000
 O77  H122  C12  C13   109.79  3.000
 O77  H121  C12  C13   109.27  3.000
 O77  H122  C12  C11   109.30  3.000
 O77  H121  C12  C11   109.15  3.000
 O77  C13   C12  C11   112.37  3.000
 O77  H131  C13  N14   108.11  3.000
 O77  H131  C13  C15   107.06  3.000
 O77  N14   C13  C15   113.51  3.000
 O77  H131  C13  C12   107.96  3.000
 O77  C15   C13  C12   109.20  3.000
 O77  N14   C13  C12   110.79  3.000
 O77  O17   C15  O16   123.26  3.000
 O77  O16   C15  C13   112.19  3.000
 O77  O17   C15  C13   124.55  3.000
 O77  C08   N07  C06   105.25  3.000
 O77  H091  N09  C08   125.49  3.000
 O77  H091  N09  C05   126.56  3.000
 O77  C08   N09  C05   107.95  3.000
 O77  H2    N10  C11   110.57  3.000
 O77  H2    N10  C03   110.52  3.000
 O77  C11   N10  C03   115.55  3.000
 O77  H141  N14  H3    106.41  3.000
 O77  H141  N14  C13   110.23  3.000
 O77  H3    N14  C13   110.48  3.000
 O77  H4    O01  C02   110.30  3.000
 O77  H5    O16  C15   110.17  3.000
 O77  H111  C11  H112  106.48  3.000
 O77  H111  C11  N10   108.25  3.000
 O77  H112  C11  N10   113.71  3.000
 O77  H111  C11  C12   109.57  3.000
 O77  H112  C11  C12   108.97  3.000
 O77  N10   C11  C12   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
 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  CONST_11  H4    O01  C02  C03   180.00   0.0  0
 O77  CONST_12  H5    O16  C15  C13   180.00   0.0  0
 O77  Var_01    N09   C05  C04  C03   -65.52  30.0  2
 O77  Var_02    C12   C11  N10  C03  -172.23  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-2  H4    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
 O77  plan-3  H5    0.020

