# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:55:37 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-(4-methylphenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CN)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
 02N  02N  1-(4-methylphenyl)methanamine  ligand  20  9  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_02N
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
 02N  C20   C  CH2   0  -0.304   2.4373  -0.2765  -0.3795
 02N  C21   C  CR6   0   0.059   0.9417  -0.1829  -0.2031
 02N  C22   C  CR16  0  -0.291   0.1370  -1.2913  -0.4562
 02N  C24   C  CR6   0   0.081  -1.8704  -0.0363   0.0491
 02N  C26   C  CR16  0  -0.282   0.3188   0.9981   0.1879
 02N  N16   N  NH2   0  -0.790   3.1547   0.6961   0.4237
 02N  C23   C  CR16  0  -0.286  -1.2430  -1.2195  -0.3363
 02N  C27   C  CH3   0  -0.723  -3.3656   0.0489   0.1578
 02N  C25   C  CR16  0  -0.286  -1.0629   1.0667   0.3131
 02N  H20   H  HCH2  0   0.202   2.7432  -1.3163  -0.1973
 02N  H20A  H  HCH2  0   0.236   2.6757  -0.0794  -1.4294
 02N  H22   H  HCR6  0   0.240   0.5947  -2.2301  -0.7481
 02N  H26   H  HCR6  0   0.242   0.9215   1.8699   0.4071
 02N  HN16  H  HNH2  0   0.331   3.0827   0.4493   1.4029
 02N  H23   H  HCR6  0   0.241  -1.8402  -2.1016  -0.5384
 02N  H27   H  HCH3  0   0.245  -3.8160   0.3067  -0.8033
 02N  H27A  H  HCH3  0   0.241  -3.8000  -0.9002   0.4716
 02N  H27B  H  HCH3  0   0.241  -3.6720   0.8124   0.8725
 02N  H25   H  HCR6  0   0.240  -1.5194   1.9986   0.6271
 02N  H2    H  HNH2  0   0.363   4.1394   0.6546   0.1956

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
 02N  C20  C21   single    1.509  0.020  1.509
 02N  C20  N16   single    1.451  0.020  1.451
 02N  C20  H20   single    0.970  0.020  1.090
 02N  C20  H20A  single    0.970  0.020  1.090
 02N  C22  C21   aromatic  1.393  0.020  1.393
 02N  C21  C26   aromatic  1.391  0.020  1.391
 02N  C22  C23   aromatic  1.387  0.020  1.387
 02N  C22  H22   single    0.930  0.020  1.080
 02N  C23  C24   aromatic  1.394  0.020  1.394
 02N  C24  C27   single    1.502  0.020  1.502
 02N  C24  C25   aromatic  1.392  0.020  1.392
 02N  C26  C25   aromatic  1.389  0.020  1.389
 02N  C26  H26   single    0.930  0.020  1.080
 02N  N16  HN16  single    0.890  0.020  1.040
 02N  C23  H23   single    0.930  0.020  1.080
 02N  C27  H27   single    0.970  0.020  1.090
 02N  C27  H27A  single    0.970  0.020  1.090
 02N  C27  H27B  single    0.970  0.020  1.090
 02N  C25  H25   single    0.930  0.020  1.080
 02N  N16  H2    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
 02N  H20A  C20  H20   105.59  3.000
 02N  H20A  C20  N16   107.61  3.000
 02N  H20   C20  N16   113.87  3.000
 02N  H20A  C20  C21   108.47  3.000
 02N  H20   C20  C21   108.38  3.000
 02N  N16   C20  C21   112.56  3.000
 02N  C26   C21  C22   117.90  3.000
 02N  C26   C21  C20   121.96  3.000
 02N  C22   C21  C20   120.13  3.000
 02N  H22   C22  C23   119.21  3.000
 02N  H22   C22  C21   119.60  3.000
 02N  C23   C22  C21   121.19  3.000
 02N  C25   C24  C27   121.26  3.000
 02N  C25   C24  C23   117.64  3.000
 02N  C27   C24  C23   121.10  3.000
 02N  H26   C26  C25   119.72  3.000
 02N  H26   C26  C21   119.43  3.000
 02N  C25   C26  C21   120.84  3.000
 02N  H2    N16  HN16  106.10  3.000
 02N  H2    N16  C20   109.20  3.000
 02N  HN16  N16  C20   109.68  3.000
 02N  H23   C23  C24   119.62  3.000
 02N  H23   C23  C22   119.33  3.000
 02N  C24   C23  C22   121.05  3.000
 02N  H27B  C27  H27A  108.00  3.000
 02N  H27B  C27  H27   107.20  3.000
 02N  H27A  C27  H27   107.13  3.000
 02N  H27B  C27  C24   111.54  3.000
 02N  H27A  C27  C24   111.62  3.000
 02N  H27   C27  C24   111.12  3.000
 02N  H25   C25  C26   119.18  3.000
 02N  H25   C25  C24   119.45  3.000
 02N  C26   C25  C24   121.38  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
 02N  CONST_01  C24   C23  C22  C21     0.00   0.0  0
 02N  CONST_02  C24   C25  C26  C21     0.00   0.0  0
 02N  CONST_03  C25   C26  C21  C22     0.00   0.0  0
 02N  CONST_04  C25   C24  C23  C22     0.00   0.0  0
 02N  CONST_05  C23   C22  C21  C26     0.00   0.0  0
 02N  CONST_06  C23   C24  C25  C26     0.00   0.0  0
 02N  CONST_07  C23   C22  C21  C20   180.00   0.0  0
 02N  CONST_08  C25   C26  C21  C20   180.00   0.0  0
 02N  CONST_09  C27   C24  C23  C22   180.00   0.0  0
 02N  CONST_10  C27   C24  C25  C26   180.00   0.0  0
 02N  CONST_11  H23   C23  C22  C21   180.00   0.0  0
 02N  CONST_12  H25   C25  C26  C21   180.00   0.0  0
 02N  CONST_13  H26   C26  C21  C22   180.00   0.0  0
 02N  CONST_14  H22   C22  C23  C24   180.00   0.0  0
 02N  Var_01    N16   C20  C21  C22  -155.53  30.0  2
 02N  Var_02    H27   C27  C24  C23   -86.89  30.0  2
 02N  Var_03    HN16  N16  C20  C21    69.98  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
 02N  plan-1  C20  0.020
 02N  plan-1  C21  0.020
 02N  plan-1  C22  0.020
 02N  plan-1  C24  0.020
 02N  plan-1  C26  0.020
 02N  plan-1  C23  0.020
 02N  plan-1  C27  0.020
 02N  plan-1  C25  0.020
 02N  plan-1  H22  0.020
 02N  plan-1  H26  0.020
 02N  plan-1  H23  0.020
 02N  plan-1  H25  0.020

