# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:16:11 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 4-phenylbutan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCc1ccccc1
#
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
 PBN  PBN  '4-phenylbutan-1-amine    '  ligand  26  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PBN
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
 PBN  C1   C  CH2   0  -0.273   0.0376   0.6840   3.7384
 PBN  C2   C  CH2   0  -0.427   0.0072  -0.4300   2.7045
 PBN  C3   C  CH2   0  -0.415   0.0186   0.0935   1.2744
 PBN  C4   C  CH2   0  -0.504   0.0121  -1.0313   0.2389
 PBN  C1'  C  CR6   0   0.139   0.0213  -0.5142  -1.1721
 PBN  C2'  C  CR16  0  -0.313   1.2223  -0.2438  -1.8255
 PBN  C3'  C  CR16  0  -0.240   1.2343   0.2700  -3.1155
 PBN  C4'  C  CR16  0  -0.275   0.0394   0.5248  -3.7764
 PBN  C5'  C  CR16  0  -0.240  -1.1646   0.2598  -3.1365
 PBN  C6'  C  CR16  0  -0.314  -1.1703  -0.2541  -1.8462
 PBN  N    N  NH2   0  -0.801   0.0298   0.1453   5.0916
 PBN  H11  H  HCH2  0   0.187  -0.7918   1.3790   3.5401
 PBN  H12  H  HCH2  0   0.212   0.9556   1.2643   3.6094
 PBN  H21  H  HCH2  0   0.214   0.8648  -1.0913   2.8639
 PBN  H22  H  HCH2  0   0.212  -0.8875  -1.0448   2.8558
 PBN  H31  H  HCH2  0   0.221  -0.8492   0.7414   1.1123
 PBN  H32  H  HCH2  0   0.220   0.9011   0.7236   1.1206
 PBN  H41  H  HCH2  0   0.236   0.8812  -1.6748   0.4014
 PBN  H42  H  HCH2  0   0.236  -0.8703  -1.6582   0.3960
 PBN  H2'  H  HCR6  0   0.244   2.1608  -0.4434  -1.3210
 PBN  H3'  H  HCR6  0   0.252   2.1788   0.4684  -3.6063
 PBN  H4'  H  HCR6  0   0.252   0.0465   0.9227  -4.7832
 PBN  H5'  H  HCR6  0   0.252  -2.1020   0.4496  -3.6438
 PBN  H6'  H  HCR6  0   0.244  -2.1157  -0.4615  -1.3578
 PBN  HN1  H  HNH2  0   0.345   0.1204   0.9034   5.7560
 PBN  HN2  H  HNH2  0   0.336  -0.8743  -0.2709   5.2790

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
 PBN  C1   C2   single    1.520  0.020  1.520
 PBN  C1   N    single    1.456  0.020  1.456
 PBN  C1   H11  single    0.970  0.020  1.090
 PBN  C1   H12  single    0.970  0.020  1.090
 PBN  C2   C3   single    1.523  0.020  1.523
 PBN  C2   H21  single    0.970  0.020  1.090
 PBN  C2   H22  single    0.970  0.020  1.090
 PBN  C3   C4   single    1.529  0.020  1.529
 PBN  C3   H31  single    0.970  0.020  1.090
 PBN  C3   H32  single    0.970  0.020  1.090
 PBN  C4   C1'  single    1.503  0.020  1.503
 PBN  C4   H41  single    0.970  0.020  1.090
 PBN  C4   H42  single    0.970  0.020  1.090
 PBN  C1'  C2'  aromatic  1.394  0.020  1.394
 PBN  C1'  C6'  aromatic  1.394  0.020  1.394
 PBN  C2'  C3'  aromatic  1.389  0.020  1.389
 PBN  C2'  H2'  single    0.930  0.020  1.080
 PBN  C3'  C4'  aromatic  1.389  0.020  1.389
 PBN  C3'  H3'  single    0.930  0.020  1.080
 PBN  C4'  C5'  aromatic  1.389  0.020  1.389
 PBN  C4'  H4'  single    0.930  0.020  1.080
 PBN  C5'  C6'  aromatic  1.389  0.020  1.389
 PBN  C5'  H5'  single    0.930  0.020  1.080
 PBN  C6'  H6'  single    0.930  0.020  1.080
 PBN  N    HN1  single    0.890  0.020  1.040
 PBN  N    HN2  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
 PBN  H12  C1   H11  106.04  3.000
 PBN  H12  C1   N    108.08  3.000
 PBN  H11  C1   N    113.40  3.000
 PBN  H12  C1   C2   108.99  3.000
 PBN  H11  C1   C2   108.98  3.000
 PBN  N    C1   C2   111.15  3.000
 PBN  H22  C2   H21  106.29  3.000
 PBN  H22  C2   C3   109.18  3.000
 PBN  H21  C2   C3   109.79  3.000
 PBN  H22  C2   C1   109.48  3.000
 PBN  H21  C2   C1   109.15  3.000
 PBN  C3   C2   C1   112.75  3.000
 PBN  H32  C3   H31  106.11  3.000
 PBN  H32  C3   C4   109.37  3.000
 PBN  H31  C3   C4   109.37  3.000
 PBN  H32  C3   C2   109.61  3.000
 PBN  H31  C3   C2   109.66  3.000
 PBN  C4   C3   C2   112.52  3.000
 PBN  H42  C4   H41  106.41  3.000
 PBN  H42  C4   C1'  109.70  3.000
 PBN  H41  C4   C1'  109.70  3.000
 PBN  H42  C4   C3   109.14  3.000
 PBN  H41  C4   C3   109.20  3.000
 PBN  C1'  C4   C3   112.50  3.000
 PBN  C6'  C1'  C2'  118.29  3.000
 PBN  C6'  C1'  C4   120.87  3.000
 PBN  C2'  C1'  C4   120.81  3.000
 PBN  H2'  C2'  C3'  119.54  3.000
 PBN  H2'  C2'  C1'  119.48  3.000
 PBN  C3'  C2'  C1'  120.98  3.000
 PBN  H3'  C3'  C4'  120.08  3.000
 PBN  H3'  C3'  C2'  119.76  3.000
 PBN  C4'  C3'  C2'  120.16  3.000
 PBN  H4'  C4'  C5'  120.29  3.000
 PBN  H4'  C4'  C3'  120.28  3.000
 PBN  C5'  C4'  C3'  119.44  3.000
 PBN  H5'  C5'  C6'  119.78  3.000
 PBN  H5'  C5'  C4'  120.08  3.000
 PBN  C6'  C5'  C4'  120.15  3.000
 PBN  H6'  C6'  C5'  119.53  3.000
 PBN  H6'  C6'  C1'  119.47  3.000
 PBN  C5'  C6'  C1'  120.99  3.000
 PBN  HN2  N    HN1  105.44  3.000
 PBN  HN2  N    C1   109.19  3.000
 PBN  HN1  N    C1   109.41  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
 PBN  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 PBN  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 PBN  CONST_03  C5'  C6'  C1'  C2'     0.00   0.0  0
 PBN  CONST_04  C5'  C4'  C3'  C2'     0.00   0.0  0
 PBN  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 PBN  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 PBN  CONST_07  C3'  C2'  C1'  C4    180.00   0.0  0
 PBN  CONST_08  C5'  C6'  C1'  C4    180.00   0.0  0
 PBN  CONST_09  H3'  C3'  C2'  C1'   180.00   0.0  0
 PBN  CONST_10  H5'  C5'  C6'  C1'   180.00   0.0  0
 PBN  CONST_11  H6'  C6'  C1'  C2'   180.00   0.0  0
 PBN  CONST_12  H4'  C4'  C3'  C2'   180.00   0.0  0
 PBN  CONST_13  H2'  C2'  C3'  C4'   180.00   0.0  0
 PBN  Var_01    C2'  C1'  C4   C3     88.20  30.0  2
 PBN  Var_02    C1'  C4   C3   C2    179.92  30.0  3
 PBN  Var_03    C4   C3   C2   C1    179.02  30.0  3
 PBN  Var_04    N    C1   C2   C3   -179.83  30.0  1
 PBN  Var_05    HN1  N    C1   C2    175.79  30.0  3

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
 PBN  plan-1  C4   0.020
 PBN  plan-1  C1'  0.020
 PBN  plan-1  C2'  0.020
 PBN  plan-1  C3'  0.020
 PBN  plan-1  C4'  0.020
 PBN  plan-1  C5'  0.020
 PBN  plan-1  C6'  0.020
 PBN  plan-1  H2'  0.020
 PBN  plan-1  H3'  0.020
 PBN  plan-1  H4'  0.020
 PBN  plan-1  H5'  0.020
 PBN  plan-1  H6'  0.020

