# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 14:30:03 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[B-](O)(OCC)[C@@H](N)CCCCN
#
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
 0A2  0A2  '[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)'  L-peptide  39  15  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0A2
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
 0A2  C01   C  CH2    0  -0.133  -3.1331   0.0767   1.0215
 0A2  C02   C  CH3    0  -0.687  -4.6407  -0.0832   1.1141
 0A2  N03   N  NH2    0  -0.832  -1.1072  -2.7087   0.0188
 0A2  C04   C  CH1    0  -0.276  -0.4543  -1.3904   0.2387
 0A2  C05   C  CH2    0  -0.434   1.0272  -1.5705  -0.1110
 0A2  C06   C  CH2    0  -0.420   1.9705  -0.4889   0.4001
 0A2  C07   C  CH2    0  -0.422   3.4302  -0.7655   0.0606
 0A2  C08   C  CH2    0  -0.271   4.3682   0.3213   0.5616
 0A2  N09   N  NH2    0  -0.801   5.7526   0.0261   0.2147
 0A2  B10   B  B     -1   0.593  -1.2479  -0.1718  -0.5497
 0A2  O11   O  OC2    0  -0.549  -2.7021  -0.2039  -0.2708
 0A2  O12   O  OC2    0  -0.550  -0.6539   1.1094  -0.1076
 0A2  C18   C  CH2    0  -0.110  -1.1412   2.2935  -0.6526
 0A2  C19   C  CH3    0  -0.685  -0.4201   3.4824  -0.0409
 0A2  OXT   O  OB     0  -0.735  -1.1914  -0.3508  -2.0103
 0A2  H011  H  HCH2   0   0.163  -2.8717   1.1003   1.3322
 0A2  H012  H  HCH2   0   0.158  -2.6644  -0.5850   1.7686
 0A2  H021  H  HCH3   0   0.211  -5.1508   0.5949   0.4268
 0A2  H022  H  HCH3   0   0.211  -4.9480  -1.1021   0.8698
 0A2  H023  H  HCH3   0   0.208  -4.9946   0.1382   2.1224
 0A2  H032  H  HNH2   0   0.312  -1.1086  -2.8718  -0.9843
 0A2  H04   H  HCH1   0   0.139  -0.4890  -1.2267   1.3285
 0A2  H051  H  HCH2   0   0.180   1.3648  -2.5368   0.2878
 0A2  H052  H  HCH2   0   0.170   1.1520  -1.6596  -1.2011
 0A2  H061  H  HCH2   0   0.226   1.6731   0.4799  -0.0019
 0A2  H062  H  HCH2   0   0.187   1.8641  -0.4067   1.4887
 0A2  H071  H  HCH2   0   0.203   3.7411  -1.7266   0.4834
 0A2  H072  H  HCH2   0   0.201   3.5372  -0.8604  -1.0270
 0A2  H081  H  HCH2   0   0.183   4.0203   1.2925   0.1792
 0A2  H082  H  HCH2   0   0.207   4.2941   0.3808   1.6515
 0A2  H091  H  HNH2   0   0.335   5.8540   0.0627  -0.7926
 0A2  H092  H  HNH2   0   0.343   6.3536   0.7588   0.5706
 0A2  HXT   H  H      0   0.417  -0.2834  -0.5227  -2.2690
 0A2  H181  H  HCH2   0   0.154  -1.0114   2.3268  -1.7455
 0A2  H182  H  HCH2   0   0.155  -2.2227   2.4156  -0.4813
 0A2  H191  H  HCH3   0   0.206  -0.7879   4.4206  -0.4601
 0A2  H192  H  HCH3   0   0.209  -0.5690   3.5206   1.0404
 0A2  H193  H  HCH3   0   0.210   0.6545   3.4317  -0.2277
 0A2  H031  H  HNH2   0   0.325  -2.0927  -2.5962   0.2314

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
 0A2  C01  C02   single  1.519  0.020  1.519
 0A2  C01  O11   single  1.391  0.020  1.391
 0A2  C01  H011  single  0.970  0.020  1.090
 0A2  C01  H012  single  0.970  0.020  1.090
 0A2  C02  H021  single  0.970  0.020  1.090
 0A2  C02  H022  single  0.970  0.020  1.090
 0A2  C02  H023  single  0.970  0.020  1.090
 0A2  N03  C04   single  1.487  0.020  1.487
 0A2  N03  H031  single  0.890  0.020  1.040
 0A2  N03  H032  single  0.890  0.020  1.040
 0A2  C04  C05   single  1.533  0.020  1.533
 0A2  C04  B10   single  1.654  0.020  1.654
 0A2  C04  H04   single  0.970  0.020  1.090
 0A2  C05  C06   single  1.524  0.020  1.524
 0A2  C05  H051  single  0.970  0.020  1.090
 0A2  C05  H052  single  0.970  0.020  1.090
 0A2  C06  C07   single  1.524  0.020  1.524
 0A2  C06  H061  single  0.970  0.020  1.090
 0A2  C06  H062  single  0.970  0.020  1.090
 0A2  C07  C08   single  1.521  0.020  1.521
 0A2  C07  H071  single  0.970  0.020  1.090
 0A2  C07  H072  single  0.970  0.020  1.090
 0A2  C08  N09   single  1.457  0.020  1.457
 0A2  C08  H081  single  0.970  0.020  1.090
 0A2  C08  H082  single  0.970  0.020  1.090
 0A2  N09  H091  single  0.890  0.020  1.040
 0A2  N09  H092  single  0.890  0.020  1.040
 0A2  B10  O11   single  1.481  0.020  1.481
 0A2  B10  O12   single  1.480  0.020  1.480
 0A2  B10  OXT   single  1.473  0.020  1.473
 0A2  O12  C18   single  1.392  0.020  1.392
 0A2  C18  C19   single  1.519  0.020  1.519
 0A2  C18  H181  single  0.970  0.020  1.090
 0A2  C18  H182  single  0.970  0.020  1.090
 0A2  C19  H191  single  0.970  0.020  1.090
 0A2  C19  H192  single  0.970  0.020  1.090
 0A2  C19  H193  single  0.970  0.020  1.090
 0A2  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
 0A2  H012  C01  H011  105.41  3.000
 0A2  H012  C01  O11   112.14  3.000
 0A2  H011  C01  O11   112.09  3.000
 0A2  H012  C01  C02   108.51  3.000
 0A2  H011  C01  C02   108.43  3.000
 0A2  O11   C01  C02   110.06  3.000
 0A2  H023  C02  H022  107.74  3.000
 0A2  H023  C02  H021  107.70  3.000
 0A2  H022  C02  H021  107.88  3.000
 0A2  H023  C02  C01   110.91  3.000
 0A2  H022  C02  C01   111.34  3.000
 0A2  H021  C02  C01   111.10  3.000
 0A2  H032  N03  H031  102.90  3.000
 0A2  H032  N03  C04   106.79  3.000
 0A2  H031  N03  C04   107.28  3.000
 0A2  H04   C04  B10   110.28  3.000
 0A2  H04   C04  C05   105.87  3.000
 0A2  B10   C04  C05   116.20  3.000
 0A2  H04   C04  N03   105.30  3.000
 0A2  B10   C04  N03   111.83  3.000
 0A2  C05   C04  N03   106.64  3.000
 0A2  H052  C05  H051  104.68  3.000
 0A2  H052  C05  C06   108.63  3.000
 0A2  H051  C05  C06   108.20  3.000
 0A2  H052  C05  C04   110.18  3.000
 0A2  H051  C05  C04   108.52  3.000
 0A2  C06   C05  C04   116.01  3.000
 0A2  H062  C06  H061  105.84  3.000
 0A2  H062  C06  C07   109.12  3.000
 0A2  H061  C06  C07   109.90  3.000
 0A2  H062  C06  C05   109.03  3.000
 0A2  H061  C06  C05   109.77  3.000
 0A2  C07   C06  C05   112.92  3.000
 0A2  H072  C07  H071  106.21  3.000
 0A2  H072  C07  C08   109.17  3.000
 0A2  H071  C07  C08   108.96  3.000
 0A2  H072  C07  C06   109.27  3.000
 0A2  H071  C07  C06   110.20  3.000
 0A2  C08   C07  C06   112.81  3.000
 0A2  H082  C08  H081  106.07  3.000
 0A2  H082  C08  N09   108.21  3.000
 0A2  H081  C08  N09   113.36  3.000
 0A2  H082  C08  C07   108.98  3.000
 0A2  H081  C08  C07   108.74  3.000
 0A2  N09   C08  C07   111.27  3.000
 0A2  H092  N09  H091  105.31  3.000
 0A2  H092  N09  C08   109.49  3.000
 0A2  H091  N09  C08   108.93  3.000
 0A2  OXT   B10  O12   112.72  3.000
 0A2  OXT   B10  O11   102.82  3.000
 0A2  O12   B10  O11   110.89  3.000
 0A2  OXT   B10  C04   111.39  3.000
 0A2  O12   B10  C04   107.63  3.000
 0A2  O11   B10  C04   111.43  3.000
 0A2  B10   O11  C01   118.35  3.000
 0A2  C18   O12  B10   118.63  3.000
 0A2  H182  C18  H181  105.47  3.000
 0A2  H182  C18  C19   108.46  3.000
 0A2  H181  C18  C19   108.67  3.000
 0A2  H182  C18  O12   112.15  3.000
 0A2  H181  C18  O12   111.91  3.000
 0A2  C19   C18  O12   110.00  3.000
 0A2  H193  C19  H192  107.77  3.000
 0A2  H193  C19  H191  107.81  3.000
 0A2  H192  C19  H191  107.72  3.000
 0A2  H193  C19  C18   111.21  3.000
 0A2  H192  C19  C18   111.18  3.000
 0A2  H191  C19  C18   110.98  3.000
 0A2  HXT   OXT  B10   109.00  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
 0A2  Var_01  C04   B10  O11  C01    67.08  30.0  1
 0A2  Var_02  C07   C06  C05  C04   177.73  30.0  3
 0A2  Var_03  C08   C07  C06  C05   179.51  30.0  3
 0A2  Var_04  N09   C08  C07  C06  -179.77  30.0  3
 0A2  Var_05  C19   C18  O12  B10   178.67  30.0  3
 0A2  Var_06  H091  N09  C08  C07    66.05  30.0  3
 0A2  Var_07  H011  C01  O11  B10    62.33  30.0  1
 0A2  Var_08  H021  C02  C01  O11   -59.99  30.0  3
 0A2  Var_09  H191  C19  C18  O12   179.80  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
 0A2  chir_01  C04  N03  C05  B10  negativ

