# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:18:14 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-(3-methoxyphenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(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
 SZ4  SZ4  1-(3-methoxyphenyl)methanamine  ligand  21  10  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SZ4
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
 SZ4  N    N  NH2   0  -0.794   2.9360   1.5024  -0.3498
 SZ4  O    O  O2    0  -0.474  -2.0095   1.0842  -0.2504
 SZ4  C1   C  CH2   0  -0.330   2.7278   0.2423   0.3380
 SZ4  C2   C  CR6   0   0.091   1.3106  -0.2612   0.2127
 SZ4  C3   C  CR16  0  -0.329   1.0480  -1.6284   0.3219
 SZ4  C4   C  CR16  0  -0.229  -0.2535  -2.0915   0.2461
 SZ4  C5   C  CR16  0  -0.399  -1.3192  -1.2176   0.0549
 SZ4  C6   C  CR6   0   0.401  -1.0596   0.1452  -0.0611
 SZ4  C7   C  CH3   0  -0.435  -3.3569   0.6693  -0.3425
 SZ4  C8   C  CR16  0  -0.390   0.2538   0.6141   0.0187
 SZ4  HN   H  HNH2  0   0.355   3.8600   1.8532  -0.1345
 SZ4  HNA  H  HNH2  0   0.344   2.9195   1.3511  -1.3506
 SZ4  H1   H  HCH2  0   0.215   3.4080  -0.5585   0.0177
 SZ4  H1A  H  HCH2  0   0.243   2.9404   0.4026   1.3994
 SZ4  H3   H  HCR6  0   0.242   1.8643  -2.3273   0.4596
 SZ4  H4   H  HCR6  0   0.254  -0.4525  -3.1525   0.3283
 SZ4  H5   H  HCR6  0   0.274  -2.3240  -1.6131  -0.0063
 SZ4  H7   H  HCH3  0   0.226  -3.6977   0.1789   0.5733
 SZ4  H7A  H  HCH3  0   0.258  -3.9488   1.5676  -0.5005
 SZ4  H7B  H  HCH3  0   0.226  -3.5187  -0.0102  -1.1835
 SZ4  H8   H  HCR6  0   0.251   0.4446   1.6758  -0.0778

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
 SZ4  N   C1   single    1.451  0.020  1.451
 SZ4  O   C6   single    1.349  0.020  1.349
 SZ4  O   C7   single    1.413  0.020  1.413
 SZ4  C1  C2   single    1.509  0.020  1.509
 SZ4  C2  C3   aromatic  1.397  0.020  1.397
 SZ4  C2  C8   aromatic  1.386  0.020  1.386
 SZ4  C3  C4   aromatic  1.384  0.020  1.384
 SZ4  C4  C5   aromatic  1.391  0.020  1.391
 SZ4  C5  C6   aromatic  1.392  0.020  1.392
 SZ4  C6  C8   aromatic  1.397  0.020  1.397
 SZ4  N   HN   single    0.890  0.020  1.040
 SZ4  N   HNA  single    0.890  0.020  1.040
 SZ4  C1  H1   single    0.970  0.020  1.090
 SZ4  C1  H1A  single    0.970  0.020  1.090
 SZ4  C3  H3   single    0.930  0.020  1.080
 SZ4  C4  H4   single    0.930  0.020  1.080
 SZ4  C5  H5   single    0.930  0.020  1.080
 SZ4  C7  H7   single    0.970  0.020  1.090
 SZ4  C7  H7A  single    0.970  0.020  1.090
 SZ4  C7  H7B  single    0.970  0.020  1.090
 SZ4  C8  H8   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
 SZ4  HNA  N   HN   106.09  3.000
 SZ4  HNA  N   C1   109.67  3.000
 SZ4  HN   N   C1   109.36  3.000
 SZ4  C7   O   C6   118.44  3.000
 SZ4  H1A  C1  H1   105.62  3.000
 SZ4  H1A  C1  C2   108.17  3.000
 SZ4  H1   C1  C2   108.31  3.000
 SZ4  H1A  C1  N    107.74  3.000
 SZ4  H1   C1  N    113.96  3.000
 SZ4  C2   C1  N    112.66  3.000
 SZ4  C8   C2  C3   119.08  3.000
 SZ4  C8   C2  C1   121.13  3.000
 SZ4  C3   C2  C1   119.78  3.000
 SZ4  H3   C3  C4   119.99  3.000
 SZ4  H3   C3  C2   119.99  3.000
 SZ4  C4   C3  C2   120.02  3.000
 SZ4  H4   C4  C5   119.02  3.000
 SZ4  H4   C4  C3   119.78  3.000
 SZ4  C5   C4  C3   121.19  3.000
 SZ4  H5   C5  C6   121.77  3.000
 SZ4  H5   C5  C4   119.32  3.000
 SZ4  C6   C5  C4   118.91  3.000
 SZ4  C8   C6  C5   119.95  3.000
 SZ4  C8   C6  O    115.88  3.000
 SZ4  C5   C6  O    124.18  3.000
 SZ4  H7B  C7  H7A  108.73  3.000
 SZ4  H7B  C7  H7   108.62  3.000
 SZ4  H7A  C7  H7   108.82  3.000
 SZ4  H7B  C7  O    111.96  3.000
 SZ4  H7A  C7  O    106.62  3.000
 SZ4  H7   C7  O    111.99  3.000
 SZ4  H8   C8  C6   119.32  3.000
 SZ4  H8   C8  C2   119.82  3.000
 SZ4  C6   C8  C2   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
 SZ4  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 SZ4  CONST_02  C5  C6  C8  C2    0.00   0.0  0
 SZ4  CONST_03  C6  C8  C2  C3    0.00   0.0  0
 SZ4  CONST_04  C6  C5  C4  C3    0.00   0.0  0
 SZ4  CONST_05  C8  C2  C3  C4    0.00   0.0  0
 SZ4  CONST_06  C8  C6  C5  C4    0.00   0.0  0
 SZ4  CONST_07  C4  C5  C6  O   180.00   0.0  0
 SZ4  CONST_08  C2  C8  C6  O   180.00   0.0  0
 SZ4  CONST_09  C4  C3  C2  C1  180.00   0.0  0
 SZ4  CONST_10  C6  C8  C2  C1  180.00   0.0  0
 SZ4  CONST_11  H4  C4  C3  C2  180.00   0.0  0
 SZ4  CONST_12  H8  C8  C2  C3  180.00   0.0  0
 SZ4  CONST_13  H5  C5  C4  C3  180.00   0.0  0
 SZ4  CONST_14  H3  C3  C4  C5  180.00   0.0  0
 SZ4  Var_01    C3  C2  C1  N   154.55  30.0  2
 SZ4  Var_02    C8  C6  O   C7  179.84  30.0  2
 SZ4  Var_03    HN  N   C1  C2  172.64  30.0  3
 SZ4  Var_04    H7  C7  O   C6   61.54  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
 SZ4  plan-1  O   0.020
 SZ4  plan-1  C1  0.020
 SZ4  plan-1  C2  0.020
 SZ4  plan-1  C3  0.020
 SZ4  plan-1  C4  0.020
 SZ4  plan-1  C5  0.020
 SZ4  plan-1  C6  0.020
 SZ4  plan-1  C8  0.020
 SZ4  plan-1  H3  0.020
 SZ4  plan-1  H4  0.020
 SZ4  plan-1  H5  0.020
 SZ4  plan-1  H8  0.020

