# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:31:06 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: 1-(3,4,5-trimethoxyphenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CN)cc(OC)c1OC
#
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
 W0S  W0S  1-(3,4,5-trimethoxyphenyl)methanamine  ligand  29  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W0S
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
 W0S  C4   C  CH2   0  -0.337  4.4817  52.4681  -1.6774
 W0S  C5   C  CR16  0  -0.452  5.7693  53.9100  -3.2862
 W0S  C6   C  CR6   0   0.347  6.5165  55.0501  -3.5720
 W0S  C7   C  CH3   0  -0.436  6.8947  54.3799  -5.8134
 W0S  C8   C  CR6   0   0.158  6.7382  56.0111  -2.5819
 W0S  N    N  NH2   0  -0.793  3.6618  52.0202  -2.7888
 W0S  C3   C  CR6   0   0.109  5.2540  53.7220  -2.0092
 W0S  C2   C  CR16  0  -0.475  5.4722  54.6722  -1.0194
 W0S  O2   O  O2    0  -0.483  7.4381  57.1426  -2.8687
 W0S  C9   C  CH3   0  -0.407  8.8387  57.0285  -2.6605
 W0S  C1   C  CR6   0   0.345  6.2212  55.8138  -1.2999
 W0S  O    O  O2    0  -0.466  6.4894  56.7868  -0.4101
 W0S  C    C  CH3   0  -0.436  5.9669  56.6652   0.8973
 W0S  H1   H  HCH2  0   0.240  5.1969  51.6713  -1.4515
 W0S  H2   H  HCH2  0   0.215  3.9195  52.6389  -0.7493
 W0S  H3   H  HCR6  0   0.269  5.5734  53.1603  -4.0400
 W0S  H4   H  HCH3  0   0.259  7.4211  54.7791  -6.6768
 W0S  H5   H  HCH3  0   0.227  7.3260  53.4087  -5.5577
 W0S  H6   H  HCH3  0   0.227  5.8434  54.2394  -6.0774
 W0S  H7   H  HNH2  0   0.354  3.2531  51.1229  -2.5625
 W0S  H8   H  HNH2  0   0.344  2.8870  52.6586  -2.9172
 W0S  H10  H  HCR6  0   0.270  5.0540  54.5106  -0.0342
 W0S  H11  H  HCH3  0   0.235  9.2812  57.9921  -2.9079
 W0S  H12  H  HCH3  0   0.219  9.0769  56.7925  -1.6204
 W0S  H13  H  HCH3  0   0.220  9.2840  56.2651  -3.3031
 W0S  H14  H  HCH3  0   0.260  6.2985  57.5444   1.4446
 W0S  H15  H  HCH3  0   0.228  4.8741  56.6415   0.9001
 W0S  H16  H  HCH3  0   0.227  6.3395  55.7732   1.4077
 W0S  O1   O  O2    0  -0.466  7.0599  55.3218  -4.7729

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
 W0S  C7  O1   single    1.413  0.020  1.413
 W0S  O1  C6   single    1.346  0.020  1.346
 W0S  C6  C5   aromatic  1.393  0.020  1.393
 W0S  C6  C8   aromatic  1.397  0.020  1.397
 W0S  C5  C3   aromatic  1.390  0.020  1.390
 W0S  O2  C9   single    1.421  0.020  1.421
 W0S  O2  C8   single    1.361  0.020  1.361
 W0S  C8  C1   aromatic  1.396  0.020  1.396
 W0S  C3  C4   single    1.510  0.020  1.510
 W0S  C3  C2   aromatic  1.389  0.020  1.389
 W0S  C4  N    single    1.452  0.020  1.452
 W0S  C1  C2   aromatic  1.394  0.020  1.394
 W0S  C1  O    single    1.345  0.020  1.345
 W0S  O   C    single    1.413  0.020  1.413
 W0S  C4  H1   single    0.970  0.020  1.090
 W0S  C4  H2   single    0.970  0.020  1.090
 W0S  C5  H3   single    0.930  0.020  1.080
 W0S  C7  H4   single    0.970  0.020  1.090
 W0S  C7  H5   single    0.970  0.020  1.090
 W0S  C7  H6   single    0.970  0.020  1.090
 W0S  N   H7   single    0.890  0.020  1.040
 W0S  N   H8   single    0.890  0.020  1.040
 W0S  C2  H10  single    0.930  0.020  1.080
 W0S  C9  H11  single    0.970  0.020  1.090
 W0S  C9  H12  single    0.970  0.020  1.090
 W0S  C9  H13  single    0.970  0.020  1.090
 W0S  C   H14  single    0.970  0.020  1.090
 W0S  C   H15  single    0.970  0.020  1.090
 W0S  C   H16  single    0.970  0.020  1.090

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
 W0S  H2   C4  H1   105.86  3.000
 W0S  H2   C4  C3   108.57  3.000
 W0S  H1   C4  C3   108.41  3.000
 W0S  H2   C4  N    113.94  3.000
 W0S  H1   C4  N    107.60  3.000
 W0S  C3   C4  N    112.14  3.000
 W0S  H3   C5  C3   118.66  3.000
 W0S  H3   C5  C6   121.46  3.000
 W0S  C3   C5  C6   119.88  3.000
 W0S  O1   C6  C8   115.42  3.000
 W0S  C8   C6  C5   120.18  3.000
 W0S  O1   C6  C5   124.40  3.000
 W0S  H6   C7  H5   108.78  3.000
 W0S  H6   C7  H4   108.73  3.000
 W0S  H5   C7  H4   108.72  3.000
 W0S  H6   C7  O1   112.08  3.000
 W0S  H5   C7  O1   111.96  3.000
 W0S  H4   C7  O1   106.46  3.000
 W0S  C1   C8  O2   120.08  3.000
 W0S  C1   C8  C6   119.65  3.000
 W0S  O2   C8  C6   120.27  3.000
 W0S  H8   N   H7   106.17  3.000
 W0S  H8   N   C4   109.56  3.000
 W0S  H7   N   C4   109.30  3.000
 W0S  C2   C3  C5   120.25  3.000
 W0S  C2   C3  C4   119.46  3.000
 W0S  C5   C3  C4   120.27  3.000
 W0S  H10  C2  C1   120.86  3.000
 W0S  H10  C2  C3   119.06  3.000
 W0S  C1   C2  C3   120.08  3.000
 W0S  C9   O2  C8   114.17  3.000
 W0S  H13  C9  H12  108.67  3.000
 W0S  H13  C9  H11  108.60  3.000
 W0S  H12  C9  H11  108.60  3.000
 W0S  H13  C9  O2   111.82  3.000
 W0S  H12  C9  O2   111.82  3.000
 W0S  H11  C9  O2   107.23  3.000
 W0S  O    C1  C2   124.49  3.000
 W0S  O    C1  C8   115.55  3.000
 W0S  C2   C1  C8   119.96  3.000
 W0S  C    O   C1   118.42  3.000
 W0S  H16  C   H15  108.77  3.000
 W0S  H16  C   H14  108.71  3.000
 W0S  H15  C   H14  108.73  3.000
 W0S  H16  C   O    112.09  3.000
 W0S  H15  C   O    111.96  3.000
 W0S  H14  C   O    106.46  3.000
 W0S  C7   O1  C6   118.37  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
 W0S  CONST_01  C1   C8  C6  C5     0.00   0.0  0
 W0S  CONST_02  C1   C2  C3  C5     0.00   0.0  0
 W0S  CONST_03  C2   C3  C5  C6     0.00   0.0  0
 W0S  CONST_04  C2   C1  C8  C6     0.00   0.0  0
 W0S  CONST_05  C3   C5  C6  C8     0.00   0.0  0
 W0S  CONST_06  C3   C2  C1  C8     0.00   0.0  0
 W0S  CONST_07  C6   C5  C3  C4   180.00   0.0  0
 W0S  CONST_08  C1   C2  C3  C4   180.00   0.0  0
 W0S  CONST_09  O2   C8  C6  C5   180.00   0.0  0
 W0S  CONST_10  O    C1  C8  C6   180.00   0.0  0
 W0S  CONST_11  O1   C6  C5  C3   180.00   0.0  0
 W0S  CONST_12  O    C1  C2  C3   180.00   0.0  0
 W0S  CONST_13  O2   C8  C1  C2   180.00   0.0  0
 W0S  CONST_14  C1   C8  C6  O1   180.00   0.0  0
 W0S  CONST_15  H10  C2  C3  C5   180.00   0.0  0
 W0S  CONST_16  H3   C5  C6  C8   180.00   0.0  0
 W0S  Var_01    N    C4  C3  C5   -36.61  30.0  2
 W0S  Var_02    C8   C6  O1  C7   178.86  30.0  2
 W0S  Var_03    C1   C8  O2  C9    91.01  30.0  2
 W0S  Var_04    H4   C7  O1  C6  -178.81  30.0  3
 W0S  Var_05    H11  C9  O2  C8  -179.19  30.0  3
 W0S  Var_06    H7   N   C4  C3   173.20  30.0  3
 W0S  Var_07    H14  C   O   C1   179.97  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
 W0S  plan-1  C4   0.020
 W0S  plan-1  C5   0.020
 W0S  plan-1  C6   0.020
 W0S  plan-1  C8   0.020
 W0S  plan-1  C3   0.020
 W0S  plan-1  C2   0.020
 W0S  plan-1  O2   0.020
 W0S  plan-1  C1   0.020
 W0S  plan-1  O    0.020
 W0S  plan-1  H3   0.020
 W0S  plan-1  H10  0.020
 W0S  plan-1  O1   0.020

