# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 02:29:55 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: (3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(C[C@@H](N)CC(O)=O)cc1
#
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
 KBV  KBV  '(3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid'  peptide  38  17  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KBV
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
 KBV  N2   N  NH2   0  -0.787  -2.2669   0.8180  -0.9230
 KBV  C18  C  CH1   0  -0.092  -2.3776  -0.2633   0.0402
 KBV  C20  C  CH2   0  -0.519  -1.4163  -1.4433  -0.1959
 KBV  C21  C  CH2   0  -0.559  -3.8206  -0.7599   0.0430
 KBV  C22  C  CR6   0   0.116   0.0208  -1.0129  -0.1517
 KBV  C23  C  CR16  0  -0.291   0.6947  -0.8905   1.0630
 KBV  C24  C  CR16  0  -0.297   2.0027  -0.4389   1.1142
 KBV  C25  C  CR6   0   0.183   2.7027  -0.0845  -0.0433
 KBV  C26  C  CR16  0  -0.326   2.0257  -0.2085  -1.2526
 KBV  C27  C  CR16  0  -0.300   0.7117  -0.6628  -1.3050
 KBV  C28  C  CT    0  -0.171   4.1416   0.4106   0.0594
 KBV  C29  C  CH3   0  -0.630   5.0087  -0.6724   0.7160
 KBV  C30  C  CH3   0  -0.665   4.7412   0.7419  -1.3077
 KBV  C31  C  CH3   0  -0.630   4.1787   1.6784   0.9235
 KBV  C32  C  C     0   0.547  -4.7711   0.3472   0.4092
 KBV  O5   O  O     0  -0.454  -4.6582   1.0389   1.3918
 KBV  H14  H  HNH2  0   0.354  -1.3420   1.2284  -0.8825
 KBV  H22  H  HCH1  0   0.244  -2.1572   0.1537   1.0271
 KBV  H24  H  HCH2  0   0.244  -1.6002  -2.2084   0.5632
 KBV  H25  H  HCH2  0   0.241  -1.6447  -1.8952  -1.1663
 KBV  H26  H  HCH2  0   0.258  -4.0750  -1.1815  -0.9315
 KBV  H27  H  HCH2  0   0.283  -3.9391  -1.5591   0.7803
 KBV  H28  H  HCR6  0   0.242   0.1899  -1.1553   1.9853
 KBV  H29  H  HCR6  0   0.242   2.4834  -0.3642   2.0827
 KBV  H30  H  HCR6  0   0.246   2.5117   0.0480  -2.1841
 KBV  H31  H  HCR6  0   0.243   0.2230  -0.7528  -2.2685
 KBV  H32  H  HCH3  0   0.227   5.0225  -1.5845   0.1165
 KBV  H33  H  HCH3  0   0.226   6.0383  -0.3223   0.8169
 KBV  H34  H  HCH3  0   0.227   4.6509  -0.9311   1.7132
 KBV  H35  H  HCH3  0   0.229   4.1957   1.5422  -1.8114
 KBV  H36  H  HCH3  0   0.236   5.7727   1.0764  -1.1855
 KBV  H37  H  HCH3  0   0.229   4.7561  -0.1264  -1.9686
 KBV  H38  H  HCH3  0   0.227   3.8081   1.4960   1.9333
 KBV  H39  H  HCH3  0   0.226   5.2026   2.0480   1.0125
 KBV  H40  H  HCH3  0   0.228   3.5740   2.4737   0.4837
 KBV  H2   H  HNH2  0   0.339  -2.3687   0.4519  -1.8637
 KBV  OXT  O  OH1   0  -0.591  -5.7755   0.4744  -0.4507
 KBV  HXT  H  HOH1  0   0.477  -6.3733   1.1779  -0.1554

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
 KBV  N2   C18  single    1.452  0.020  1.452
 KBV  C18  C20  single    1.540  0.020  1.540
 KBV  C18  C21  single    1.526  0.020  1.526
 KBV  C20  C22  single    1.501  0.020  1.501
 KBV  C21  C32  single    1.504  0.020  1.504
 KBV  C22  C23  aromatic  1.395  0.020  1.395
 KBV  C22  C27  aromatic  1.389  0.020  1.389
 KBV  C23  C24  aromatic  1.385  0.020  1.385
 KBV  C24  C25  aromatic  1.398  0.020  1.398
 KBV  C25  C28  single    1.525  0.020  1.525
 KBV  C25  C26  aromatic  1.391  0.020  1.391
 KBV  C26  C27  aromatic  1.391  0.020  1.391
 KBV  C28  C29  single    1.535  0.020  1.535
 KBV  C28  C30  single    1.529  0.020  1.529
 KBV  C28  C31  single    1.535  0.020  1.535
 KBV  C32  O5   double    1.207  0.020  1.207
 KBV  N2   H14  single    0.890  0.020  1.040
 KBV  C18  H22  single    0.970  0.020  1.090
 KBV  C20  H24  single    0.970  0.020  1.090
 KBV  C20  H25  single    0.970  0.020  1.090
 KBV  C21  H26  single    0.970  0.020  1.090
 KBV  C21  H27  single    0.970  0.020  1.090
 KBV  C23  H28  single    0.930  0.020  1.080
 KBV  C24  H29  single    0.930  0.020  1.080
 KBV  C26  H30  single    0.930  0.020  1.080
 KBV  C27  H31  single    0.930  0.020  1.080
 KBV  C29  H32  single    0.970  0.020  1.090
 KBV  C29  H33  single    0.970  0.020  1.090
 KBV  C29  H34  single    0.970  0.020  1.090
 KBV  C30  H35  single    0.970  0.020  1.090
 KBV  C30  H36  single    0.970  0.020  1.090
 KBV  C30  H37  single    0.970  0.020  1.090
 KBV  C31  H38  single    0.970  0.020  1.090
 KBV  C31  H39  single    0.970  0.020  1.090
 KBV  C31  H40  single    0.970  0.020  1.090
 KBV  N2   H2   single    0.890  0.020  1.040
 KBV  C32  OXT  single    1.328  0.020  1.328
 KBV  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
 KBV  H2   N2   H14  105.96  3.000
 KBV  H2   N2   C18  109.79  3.000
 KBV  H14  N2   C18  110.17  3.000
 KBV  H22  C18  C21  108.23  3.000
 KBV  H22  C18  C20  107.73  3.000
 KBV  C21  C18  C20  109.95  3.000
 KBV  H22  C18  N2   107.41  3.000
 KBV  C21  C18  N2   108.40  3.000
 KBV  C20  C18  N2   114.91  3.000
 KBV  H25  C20  H24  106.95  3.000
 KBV  H25  C20  C22  110.14  3.000
 KBV  H24  C20  C22  109.95  3.000
 KBV  H25  C20  C18  108.78  3.000
 KBV  H24  C20  C18  108.95  3.000
 KBV  C22  C20  C18  111.93  3.000
 KBV  H27  C21  H26  107.11  3.000
 KBV  H27  C21  C32  107.77  3.000
 KBV  H26  C21  C32  110.75  3.000
 KBV  H27  C21  C18  109.96  3.000
 KBV  H26  C21  C18  110.14  3.000
 KBV  C32  C21  C18  111.00  3.000
 KBV  C27  C22  C23  117.43  3.000
 KBV  C27  C22  C20  121.60  3.000
 KBV  C23  C22  C20  120.91  3.000
 KBV  H28  C23  C24  119.21  3.000
 KBV  H28  C23  C22  119.64  3.000
 KBV  C24  C23  C22  121.15  3.000
 KBV  H29  C24  C25  120.01  3.000
 KBV  H29  C24  C23  118.33  3.000
 KBV  C25  C24  C23  121.66  3.000
 KBV  C28  C25  C26  123.12  3.000
 KBV  C26  C25  C24  116.95  3.000
 KBV  C28  C25  C24  119.92  3.000
 KBV  H30  C26  C27  118.00  3.000
 KBV  H30  C26  C25  120.58  3.000
 KBV  C27  C26  C25  121.42  3.000
 KBV  H31  C27  C26  119.10  3.000
 KBV  H31  C27  C22  119.52  3.000
 KBV  C26  C27  C22  121.38  3.000
 KBV  C31  C28  C30  108.36  3.000
 KBV  C31  C28  C29  109.17  3.000
 KBV  C30  C28  C29  108.29  3.000
 KBV  C31  C28  C25  109.20  3.000
 KBV  C30  C28  C25  112.34  3.000
 KBV  C29  C28  C25  109.44  3.000
 KBV  H34  C29  H33  107.51  3.000
 KBV  H34  C29  H32  107.94  3.000
 KBV  H33  C29  H32  107.87  3.000
 KBV  H34  C29  C28  111.91  3.000
 KBV  H33  C29  C28  110.24  3.000
 KBV  H32  C29  C28  111.21  3.000
 KBV  H37  C30  H36  107.38  3.000
 KBV  H37  C30  H35  108.10  3.000
 KBV  H36  C30  H35  107.41  3.000
 KBV  H37  C30  C28  111.99  3.000
 KBV  H36  C30  C28  109.70  3.000
 KBV  H35  C30  C28  112.05  3.000
 KBV  H40  C31  H39  107.80  3.000
 KBV  H40  C31  H38  107.85  3.000
 KBV  H39  C31  H38  107.43  3.000
 KBV  H40  C31  C28  111.20  3.000
 KBV  H39  C31  C28  110.37  3.000
 KBV  H38  C31  C28  112.02  3.000
 KBV  OXT  C32  O5   122.88  3.000
 KBV  OXT  C32  C21  112.99  3.000
 KBV  O5   C32  C21  124.11  3.000
 KBV  HXT  OXT  C32  109.79  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
 KBV  CONST_01  C25  C24  C23  C22    0.00   0.0  0
 KBV  CONST_02  C25  C26  C27  C22    0.00   0.0  0
 KBV  CONST_03  C26  C27  C22  C23    0.00   0.0  0
 KBV  CONST_04  C26  C25  C24  C23    0.00   0.0  0
 KBV  CONST_05  C27  C22  C23  C24    0.00   0.0  0
 KBV  CONST_06  C27  C26  C25  C24    0.00   0.0  0
 KBV  CONST_07  C24  C23  C22  C20  180.00   0.0  0
 KBV  CONST_08  C26  C27  C22  C20  180.00   0.0  0
 KBV  CONST_09  C28  C25  C24  C23  180.00   0.0  0
 KBV  CONST_10  C28  C25  C26  C27  180.00   0.0  0
 KBV  CONST_11  H29  C24  C23  C22  180.00   0.0  0
 KBV  CONST_12  H30  C26  C27  C22  180.00   0.0  0
 KBV  CONST_13  H31  C27  C22  C23  180.00   0.0  0
 KBV  CONST_14  H28  C23  C24  C25  180.00   0.0  0
 KBV  CONST_15  HXT  OXT  C32  C21  180.00   0.0  0
 KBV  Var_01    C23  C22  C20  C18   83.44  30.0  2
 KBV  Var_02    C29  C28  C25  C24   59.40  30.0  2
 KBV  Var_03    H32  C29  C28  C25   61.71  30.0  3
 KBV  Var_04    H35  C30  C28  C25   61.64  30.0  3
 KBV  Var_05    H38  C31  C28  C25   60.16  30.0  3
 KBV  Var_06    O5   C32  C21  C18  -52.14  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
 KBV  chir_01  C18  N2  C20  C21  positiv

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
 KBV  plan-1  C20  0.020
 KBV  plan-1  C22  0.020
 KBV  plan-1  C23  0.020
 KBV  plan-1  C24  0.020
 KBV  plan-1  C25  0.020
 KBV  plan-1  C26  0.020
 KBV  plan-1  C27  0.020
 KBV  plan-1  C28  0.020
 KBV  plan-1  H28  0.020
 KBV  plan-1  H29  0.020
 KBV  plan-1  H30  0.020
 KBV  plan-1  H31  0.020
 KBV  plan-2  C21  0.020
 KBV  plan-2  C32  0.020
 KBV  plan-2  O5   0.020
 KBV  plan-2  OXT  0.020
 KBV  plan-2  HXT  0.020

