# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 02:59:02 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: N-methyl-1-phenylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1ccccc1
#
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
 271  271  N-methyl-1-phenylmethanamine  ligand  20  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_271
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
 271  N03   N  NH1   0  -0.584  -2.2358   0.2523  -0.4778
 271  C04   C  CH3   0  -0.520  -3.6552   0.1932  -0.1944
 271  C23   C  CH2   0  -0.325  -1.4300  -0.2410   0.6224
 271  C24   C  CR6   0   0.095   0.0395  -0.1489   0.3102
 271  C25   C  CR16  0  -0.286   0.6057   1.0695  -0.0651
 271  C26   C  CR16  0  -0.243   1.9603   1.1640  -0.3458
 271  C27   C  CR16  0  -0.271   2.7726   0.0379  -0.2620
 271  C28   C  CR16  0  -0.240   2.2183  -1.1800   0.1034
 271  C29   C  CR16  0  -0.316   0.8594  -1.2698   0.3853
 271  H03   H  HNH1  0   0.344  -2.0383  -0.3032  -1.3008
 271  H041  H  HCH3  0   0.194  -4.0166  -0.8035   0.0957
 271  H042  H  HCH3  0   0.222  -3.8995   0.8781   0.6202
 271  H043  H  HCH3  0   0.234  -4.2192   0.5113  -1.0710
 271  H231  H  HCH2  0   0.234  -1.6541   0.3742   1.5008
 271  H232  H  HCH2  0   0.210  -1.6775  -1.2757   0.9069
 271  H25   H  HCR6  0   0.246  -0.0230   1.9488  -0.1361
 271  H26   H  HCR6  0   0.252   2.3860   2.1177  -0.6309
 271  H27   H  HCR6  0   0.253   3.8301   0.1117  -0.4810
 271  H28   H  HCR6  0   0.253   2.8413  -2.0630   0.1661
 271  H29   H  HCR6  0   0.248   0.4335  -2.2258   0.6669

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
 271  N03  C04   single    1.449  0.020  1.449
 271  N03  C23   single    1.450  0.020  1.450
 271  C23  C24   single    1.505  0.020  1.505
 271  C24  C25   aromatic  1.395  0.020  1.395
 271  C24  C29   aromatic  1.391  0.020  1.391
 271  C25  C26   aromatic  1.387  0.020  1.387
 271  C26  C27   aromatic  1.391  0.020  1.391
 271  C27  C28   aromatic  1.387  0.020  1.387
 271  C28  C29   aromatic  1.391  0.020  1.391
 271  N03  H03   single    0.890  0.020  1.040
 271  C04  H041  single    0.970  0.020  1.090
 271  C04  H042  single    0.970  0.020  1.090
 271  C04  H043  single    0.970  0.020  1.090
 271  C23  H231  single    0.970  0.020  1.090
 271  C23  H232  single    0.970  0.020  1.090
 271  C25  H25   single    0.930  0.020  1.080
 271  C26  H26   single    0.930  0.020  1.080
 271  C27  H27   single    0.930  0.020  1.080
 271  C28  H28   single    0.930  0.020  1.080
 271  C29  H29   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
 271  H03   N03  C23   108.76  3.000
 271  H03   N03  C04   109.14  3.000
 271  C23   N03  C04   112.47  3.000
 271  H043  C04  H042  107.53  3.000
 271  H043  C04  H041  107.87  3.000
 271  H042  C04  H041  107.36  3.000
 271  H043  C04  N03   109.74  3.000
 271  H042  C04  N03   109.85  3.000
 271  H041  C04  N03   114.25  3.000
 271  H232  C23  H231  105.93  3.000
 271  H232  C23  C24   109.30  3.000
 271  H231  C23  C24   109.36  3.000
 271  H232  C23  N03   113.00  3.000
 271  H231  C23  N03   107.68  3.000
 271  C24   C23  N03   111.37  3.000
 271  C29   C24  C25   118.64  3.000
 271  C29   C24  C23   121.00  3.000
 271  C25   C24  C23   120.36  3.000
 271  H25   C25  C26   119.89  3.000
 271  H25   C25  C24   119.41  3.000
 271  C26   C25  C24   120.70  3.000
 271  H26   C26  C27   119.96  3.000
 271  H26   C26  C25   119.83  3.000
 271  C27   C26  C25   120.20  3.000
 271  H27   C27  C28   120.24  3.000
 271  H27   C27  C26   120.20  3.000
 271  C28   C27  C26   119.56  3.000
 271  H28   C28  C29   119.86  3.000
 271  H28   C28  C27   120.10  3.000
 271  C29   C28  C27   120.04  3.000
 271  H29   C29  C28   119.58  3.000
 271  H29   C29  C24   119.56  3.000
 271  C28   C29  C24   120.86  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
 271  CONST_01  C27   C26  C25  C24     0.00   0.0  0
 271  CONST_02  C27   C28  C29  C24     0.00   0.0  0
 271  CONST_03  C28   C29  C24  C25     0.00   0.0  0
 271  CONST_04  C28   C27  C26  C25     0.00   0.0  0
 271  CONST_05  C29   C24  C25  C26     0.00   0.0  0
 271  CONST_06  C29   C28  C27  C26     0.00   0.0  0
 271  CONST_07  C26   C25  C24  C23   180.00   0.0  0
 271  CONST_08  C28   C29  C24  C23   180.00   0.0  0
 271  CONST_09  H26   C26  C25  C24   180.00   0.0  0
 271  CONST_10  H28   C28  C29  C24   180.00   0.0  0
 271  CONST_11  H29   C29  C24  C25   180.00   0.0  0
 271  CONST_12  H27   C27  C26  C25   180.00   0.0  0
 271  CONST_13  H25   C25  C26  C27   180.00   0.0  0
 271  Var_01    C25   C24  C23  N03    55.09  30.0  2
 271  Var_02    C24   C23  N03  C04  -179.13  30.0  3
 271  Var_03    H041  C04  N03  C23   -55.02  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
 271  plan-1  C23  0.020
 271  plan-1  C24  0.020
 271  plan-1  C25  0.020
 271  plan-1  C26  0.020
 271  plan-1  C27  0.020
 271  plan-1  C28  0.020
 271  plan-1  C29  0.020
 271  plan-1  H25  0.020
 271  plan-1  H26  0.020
 271  plan-1  H27  0.020
 271  plan-1  H28  0.020
 271  plan-1  H29  0.020

