# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 07:52:23 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: (5E)-5-iminopentanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=CCCCC=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
 ARN  ARN  '(5E)-5-iminopentanal     '  ligand  16  7  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ARN
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
 ARN  N     N  N     0  -0.549  -0.1067  -0.3909   3.4849
 ARN  C1    C  C1    0  -0.017  -0.1495   0.3691   2.4754
 ARN  C2    C  CH2   0  -0.491   0.6492   0.1069   1.2412
 ARN  C3    C  CH2   0  -0.450  -0.2402  -0.0064   0.0039
 ARN  CA    C  CH2   0  -0.546   0.5875  -0.1786  -1.2690
 ARN  C     C  C1    0   0.191  -0.2791  -0.4248  -2.4628
 ARN  O     O  O     0  -0.381  -0.2053   0.1636  -3.5132
 ARN  HN1   H  H     0   0.342  -0.7177  -0.0399   4.2174
 ARN  H11   H  H     0   0.218  -0.7734   1.2677   2.4345
 ARN  H21   H  HCH2  0   0.251   1.3490   0.9378   1.1017
 ARN  H22   H  HCH2  0   0.240   1.2399  -0.8019   1.3743
 ARN  H31   H  HCH2  0   0.244  -0.9208  -0.8547   0.1202
 ARN  H32   H  HCH2  0   0.244  -0.8667   0.8858  -0.0837
 ARN  HCA1  H  HCH2  0   0.255   1.2363   0.6818  -1.4420
 ARN  HCA2  H  HCH2  0   0.267   1.2302  -1.0606  -1.1584
 ARN  HC1   H  H     0   0.183  -1.0265  -1.2270  -2.3193

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
 ARN  N   C1    double  1.264  0.020  1.264
 ARN  N   HN1   single  0.890  0.020  1.040
 ARN  C1  C2    single  1.493  0.020  1.493
 ARN  C1  H11   single  0.930  0.020  1.080
 ARN  C2  C3    single  1.528  0.020  1.528
 ARN  C2  H21   single  0.970  0.020  1.090
 ARN  C2  H22   single  0.970  0.020  1.090
 ARN  C3  CA    single  1.528  0.020  1.528
 ARN  C3  H31   single  0.970  0.020  1.090
 ARN  C3  H32   single  0.970  0.020  1.090
 ARN  CA  C     single  1.496  0.020  1.496
 ARN  CA  HCA1  single  0.970  0.020  1.090
 ARN  CA  HCA2  single  0.970  0.020  1.090
 ARN  C   O     double  1.206  0.020  1.206
 ARN  C   HC1   single  0.930  0.020  1.080

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
 ARN  HN1   N   C1    110.33  3.000
 ARN  H11   C1  C2    114.71  3.000
 ARN  H11   C1  N     122.86  3.000
 ARN  C2    C1  N     122.43  3.000
 ARN  H22   C2  H21   107.53  3.000
 ARN  H22   C2  C3    110.60  3.000
 ARN  H21   C2  C3    108.96  3.000
 ARN  H22   C2  C1    109.56  3.000
 ARN  H21   C2  C1    108.29  3.000
 ARN  C3    C2  C1    111.77  3.000
 ARN  H32   C3  H31   106.55  3.000
 ARN  H32   C3  CA    109.60  3.000
 ARN  H31   C3  CA    109.77  3.000
 ARN  H32   C3  C2    109.74  3.000
 ARN  H31   C3  C2    109.49  3.000
 ARN  CA    C3  C2    111.57  3.000
 ARN  HCA2  CA  HCA1  107.55  3.000
 ARN  HCA2  CA  C     106.72  3.000
 ARN  HCA1  CA  C     110.35  3.000
 ARN  HCA2  CA  C3    108.91  3.000
 ARN  HCA1  CA  C3    111.42  3.000
 ARN  C     CA  C3    111.69  3.000
 ARN  HC1   C   O     120.54  3.000
 ARN  HC1   C   CA    114.05  3.000
 ARN  O     C   CA    125.41  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
 ARN  Var_01  C3  C2  C1  N   122.64  30.0  3
 ARN  Var_02  CA  C3  C2  C1  176.08  30.0  3
 ARN  Var_03  C   CA  C3  C2  174.37  30.0  3
 ARN  Var_04  O   C   CA  C3  130.26  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
 ARN  plan-1  N    0.020
 ARN  plan-1  C1   0.020
 ARN  plan-1  C2   0.020
 ARN  plan-1  HN1  0.020
 ARN  plan-1  H11  0.020
 ARN  plan-2  CA   0.020
 ARN  plan-2  C    0.020
 ARN  plan-2  O    0.020
 ARN  plan-2  HC1  0.020

