# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 15:16:57 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-(3-methylphenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(CN)c1
#
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
 ZF0  ZF0  1-(3-methylphenyl)methanamine  ligand  20  9  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZF0
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
 ZF0  N3    N  NH2   0  -0.795   3.1817   0.0742  -0.3121
 ZF0  C9    C  CH2   0  -0.334   2.1578  -0.6291   0.4389
 ZF0  C10   C  CR6   0   0.103   0.7726  -0.1041   0.1520
 ZF0  C11   C  CR16  0  -0.356  -0.3240  -0.9558   0.2473
 ZF0  C12   C  CR6   0   0.115  -1.6266  -0.5092   0.0337
 ZF0  C13   C  CH3   0  -0.723  -2.7888  -1.4498   0.1756
 ZF0  C14   C  CR16  0  -0.321  -1.8197   0.8289  -0.2990
 ZF0  C15   C  CR16  0  -0.226  -0.7353   1.6898  -0.4064
 ZF0  C16   C  CR16  0  -0.314   0.5547   1.2303  -0.1824
 ZF0  HN3   H  HNH2  0   0.354   4.0942  -0.2493  -0.0195
 ZF0  H9    H  HCH2  0   0.212   2.1583  -1.7167   0.2825
 ZF0  H9A   H  HCH2  0   0.240   2.3670  -0.4850   1.5035
 ZF0  H11   H  HCR6  0   0.237  -0.1595  -2.0013   0.4900
 ZF0  H13   H  HCH3  0   0.247  -3.0783  -1.5577   1.2231
 ZF0  H13A  H  HCH3  0   0.242  -3.6636  -1.0927  -0.3671
 ZF0  H13B  H  HCH3  0   0.242  -2.5454  -2.4459  -0.1941
 ZF0  H14   H  HCR6  0   0.243  -2.8217   1.1983  -0.4832
 ZF0  H15   H  HCR6  0   0.247  -0.8986   2.7275  -0.6700
 ZF0  H16   H  HCR6  0   0.243   1.3966   1.9038  -0.2739
 ZF0  H2    H  HNH2  0   0.343   3.1024  -0.1599  -1.2937

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
 ZF0  N3   C9    single    1.452  0.020  1.452
 ZF0  C9   C10   single    1.509  0.020  1.509
 ZF0  C10  C11   aromatic  1.392  0.020  1.392
 ZF0  C10  C16   aromatic  1.393  0.020  1.393
 ZF0  C11  C12   aromatic  1.393  0.020  1.393
 ZF0  C12  C13   single    1.502  0.020  1.502
 ZF0  C12  C14   aromatic  1.392  0.020  1.392
 ZF0  C14  C15   aromatic  1.389  0.020  1.389
 ZF0  C15  C16   aromatic  1.388  0.020  1.388
 ZF0  N3   HN3   single    0.890  0.020  1.040
 ZF0  C9   H9    single    0.970  0.020  1.090
 ZF0  C9   H9A   single    0.970  0.020  1.090
 ZF0  C11  H11   single    0.930  0.020  1.080
 ZF0  C13  H13   single    0.970  0.020  1.090
 ZF0  C13  H13A  single    0.970  0.020  1.090
 ZF0  C13  H13B  single    0.970  0.020  1.090
 ZF0  C14  H14   single    0.930  0.020  1.080
 ZF0  C15  H15   single    0.930  0.020  1.080
 ZF0  C16  H16   single    0.930  0.020  1.080
 ZF0  N3   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
 ZF0  H2    N3   HN3   106.10  3.000
 ZF0  H2    N3   C9    109.54  3.000
 ZF0  HN3   N3   C9    109.37  3.000
 ZF0  H9A   C9   H9    105.58  3.000
 ZF0  H9A   C9   C10   108.34  3.000
 ZF0  H9    C9   C10   108.52  3.000
 ZF0  H9A   C9   N3    107.74  3.000
 ZF0  H9    C9   N3    113.93  3.000
 ZF0  C10   C9   N3    112.37  3.000
 ZF0  C16   C10  C11   118.65  3.000
 ZF0  C16   C10  C9    121.50  3.000
 ZF0  C11   C10  C9    119.83  3.000
 ZF0  H11   C11  C12   118.98  3.000
 ZF0  H11   C11  C10   119.02  3.000
 ZF0  C12   C11  C10   122.00  3.000
 ZF0  C14   C12  C13   121.14  3.000
 ZF0  C14   C12  C11   118.31  3.000
 ZF0  C13   C12  C11   120.54  3.000
 ZF0  H13B  C13  H13A  108.04  3.000
 ZF0  H13B  C13  H13   107.11  3.000
 ZF0  H13A  C13  H13   107.30  3.000
 ZF0  H13B  C13  C12   111.56  3.000
 ZF0  H13A  C13  C12   111.65  3.000
 ZF0  H13   C13  C12   110.96  3.000
 ZF0  H14   C14  C15   119.84  3.000
 ZF0  H14   C14  C12   119.76  3.000
 ZF0  C15   C14  C12   120.39  3.000
 ZF0  H15   C15  C16   119.79  3.000
 ZF0  H15   C15  C14   119.67  3.000
 ZF0  C16   C15  C14   120.54  3.000
 ZF0  H16   C16  C15   120.24  3.000
 ZF0  H16   C16  C10   119.67  3.000
 ZF0  C15   C16  C10   120.10  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
 ZF0  CONST_01  C14  C12  C11  C10    0.00   0.0  0
 ZF0  CONST_02  C14  C15  C16  C10    0.00   0.0  0
 ZF0  CONST_03  C15  C16  C10  C11    0.00   0.0  0
 ZF0  CONST_04  C15  C14  C12  C11    0.00   0.0  0
 ZF0  CONST_05  C16  C10  C11  C12    0.00   0.0  0
 ZF0  CONST_06  C16  C15  C14  C12    0.00   0.0  0
 ZF0  CONST_07  C12  C11  C10  C9   180.00   0.0  0
 ZF0  CONST_08  C15  C16  C10  C9   180.00   0.0  0
 ZF0  CONST_09  C13  C12  C11  C10  180.00   0.0  0
 ZF0  CONST_10  C15  C14  C12  C13  180.00   0.0  0
 ZF0  CONST_11  H15  C15  C16  C10  180.00   0.0  0
 ZF0  CONST_12  H16  C16  C10  C11  180.00   0.0  0
 ZF0  CONST_13  H14  C14  C12  C11  180.00   0.0  0
 ZF0  CONST_14  H11  C11  C12  C14  180.00   0.0  0
 ZF0  Var_01    C11  C10  C9   N3   150.53  30.0  2
 ZF0  Var_02    H13  C13  C12  C11   81.95  30.0  2
 ZF0  Var_03    HN3  N3   C9   C10  174.47  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
 ZF0  plan-1  C9   0.020
 ZF0  plan-1  C10  0.020
 ZF0  plan-1  C11  0.020
 ZF0  plan-1  C12  0.020
 ZF0  plan-1  C13  0.020
 ZF0  plan-1  C14  0.020
 ZF0  plan-1  C15  0.020
 ZF0  plan-1  C16  0.020
 ZF0  plan-1  H11  0.020
 ZF0  plan-1  H14  0.020
 ZF0  plan-1  H15  0.020
 ZF0  plan-1  H16  0.020

