# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:40:42 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-[(1S)-1-(dimethylamino)ethyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N(C)C)c1cccc(O)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
 SAF  SAF  3-[(1S)-1-(dimethylamino)ethyl]phenol  ligand  27  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SAF
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
 SAF  C1    C  CR16  0  -0.312   1.0680   0.9020  -0.2861
 SAF  C3    C  CR16  0  -0.454  -0.6824  -0.5031  -1.1382
 SAF  C4    C  CR6   0   0.374  -0.1765  -0.3666  -2.4296
 SAF  C5    C  CR16  0  -0.356   0.9596   0.4066  -2.6489
 SAF  C6    C  CR16  0  -0.231   1.5717   1.0322  -1.5721
 SAF  O4    O  OH1   0  -0.636  -0.7478  -0.9675  -3.4946
 SAF  N2    N  NT    0  -0.404   0.3590  -0.2714   2.3064
 SAF  C7    C  CH3   0  -0.528  -0.1251  -0.2268   3.6717
 SAF  C8    C  CH3   0  -0.521   0.9834  -1.5543   2.0481
 SAF  C9    C  CH1   0  -0.100  -0.6733   0.0211   1.3199
 SAF  C10   C  CH3   0  -0.682  -1.4220   1.3195   1.6225
 SAF  C40   C  CR6   0   0.120  -0.0686   0.1288  -0.0644
 SAF  H1    H  HCR6  0   0.240   1.5607   1.3868   0.5465
 SAF  H3    H  HCR6  0   0.260  -1.5624  -1.1155  -0.9658
 SAF  H5    H  HCR6  0   0.258   1.3581   0.5123  -3.6502
 SAF  H6    H  HCR6  0   0.252   2.4578   1.6302  -1.7439
 SAF  H4    H  HOH1  0   0.473  -1.5325  -1.4558  -3.2221
 SAF  H7C1  H  HCH3  0   0.236   0.6904  -0.4825   4.3493
 SAF  H7C2  H  HCH3  0   0.242  -0.4653   0.7714   3.9407
 SAF  H7C3  H  HCH3  0   0.191  -0.9495  -0.9312   3.8662
 SAF  H8C1  H  HCH3  0   0.232   1.7742  -1.7319   2.7777
 SAF  H8C2  H  HCH3  0   0.192   0.2765  -2.3972   2.1089
 SAF  H8C3  H  HCH3  0   0.239   1.4389  -1.5745   1.0585
 SAF  H9    H  HCH1  0   0.204  -1.4223  -0.7926   1.2984
 SAF  H101  H  HCH3  0   0.228  -0.7260   2.1501   1.7518
 SAF  H102  H  HCH3  0   0.243  -2.0845   1.5615   0.7919
 SAF  H103  H  HCH3  0   0.239  -2.0401   1.2436   2.5164

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
 SAF  C1   C6    aromatic  1.387  0.020  1.387
 SAF  C1   C40   aromatic  1.392  0.020  1.392
 SAF  C1   H1    single    0.930  0.020  1.080
 SAF  C3   C4    aromatic  1.394  0.020  1.394
 SAF  C3   C40   aromatic  1.389  0.020  1.389
 SAF  C3   H3    single    0.930  0.020  1.080
 SAF  C4   C5    aromatic  1.392  0.020  1.392
 SAF  C4   O4    single    1.350  0.020  1.350
 SAF  C5   C6    aromatic  1.388  0.020  1.388
 SAF  C5   H5    single    0.930  0.020  1.080
 SAF  C6   H6    single    0.930  0.020  1.080
 SAF  O4   H4    single    0.850  0.020  0.980
 SAF  N2   C7    single    1.449  0.020  1.449
 SAF  N2   C8    single    1.450  0.020  1.450
 SAF  N2   C9    single    1.458  0.020  1.458
 SAF  C7   H7C1  single    0.970  0.020  1.090
 SAF  C7   H7C2  single    0.970  0.020  1.090
 SAF  C7   H7C3  single    0.970  0.020  1.090
 SAF  C8   H8C1  single    0.970  0.020  1.090
 SAF  C8   H8C2  single    0.970  0.020  1.090
 SAF  C8   H8C3  single    0.970  0.020  1.090
 SAF  C9   C10   single    1.529  0.020  1.529
 SAF  C9   C40   single    1.514  0.020  1.514
 SAF  C9   H9    single    0.970  0.020  1.090
 SAF  C10  H101  single    0.970  0.020  1.090
 SAF  C10  H102  single    0.970  0.020  1.090
 SAF  C10  H103  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
 SAF  H1    C1   C40   119.87  3.000
 SAF  H1    C1   C6    120.39  3.000
 SAF  C40   C1   C6    119.74  3.000
 SAF  H3    C3   C40   119.47  3.000
 SAF  H3    C3   C4    119.77  3.000
 SAF  C40   C3   C4    120.76  3.000
 SAF  O4    C4   C5    117.94  3.000
 SAF  O4    C4   C3    122.27  3.000
 SAF  C5    C4   C3    119.79  3.000
 SAF  H5    C5   C6    120.74  3.000
 SAF  H5    C5   C4    120.03  3.000
 SAF  C6    C5   C4    119.23  3.000
 SAF  H6    C6   C5    119.13  3.000
 SAF  H6    C6   C1    119.74  3.000
 SAF  C5    C6   C1    121.12  3.000
 SAF  H4    O4   C4    110.31  3.000
 SAF  C9    N2   C8    111.22  3.000
 SAF  C9    N2   C7    113.26  3.000
 SAF  C8    N2   C7    109.81  3.000
 SAF  H7C3  C7   H7C2  107.99  3.000
 SAF  H7C3  C7   H7C1  107.46  3.000
 SAF  H7C2  C7   H7C1  107.17  3.000
 SAF  H7C3  C7   N2    113.36  3.000
 SAF  H7C2  C7   N2    111.43  3.000
 SAF  H7C1  C7   N2    109.17  3.000
 SAF  H8C3  C8   H8C2  107.71  3.000
 SAF  H8C3  C8   H8C1  107.54  3.000
 SAF  H8C2  C8   H8C1  107.69  3.000
 SAF  H8C3  C8   N2    110.99  3.000
 SAF  H8C2  C8   N2    113.00  3.000
 SAF  H8C1  C8   N2    109.70  3.000
 SAF  H9    C9   C40   107.76  3.000
 SAF  H9    C9   C10   107.27  3.000
 SAF  C40   C9   C10   108.42  3.000
 SAF  H9    C9   N2    110.19  3.000
 SAF  C40   C9   N2    110.50  3.000
 SAF  C10   C9   N2    112.53  3.000
 SAF  H103  C10  H102  107.21  3.000
 SAF  H103  C10  H101  108.52  3.000
 SAF  H102  C10  H101  108.00  3.000
 SAF  H103  C10  C9    112.40  3.000
 SAF  H102  C10  C9    109.60  3.000
 SAF  H101  C10  C9    110.95  3.000
 SAF  C9    C40  C3    119.86  3.000
 SAF  C9    C40  C1    120.73  3.000
 SAF  C3    C40  C1    119.36  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
 SAF  CONST_01  C4    C5   C6   C1    0.00   0.0  0
 SAF  CONST_02  C4    C3   C40  C1    0.00   0.0  0
 SAF  CONST_03  C6    C5   C4   C3    0.00   0.0  0
 SAF  CONST_04  C6    C1   C40  C3    0.00   0.0  0
 SAF  CONST_05  C40   C3   C4   C5    0.00   0.0  0
 SAF  CONST_06  C40   C1   C6   C5    0.00   0.0  0
 SAF  CONST_07  C9    C40  C3   C4  180.00   0.0  0
 SAF  CONST_08  C9    C40  C1   C6  180.00   0.0  0
 SAF  CONST_09  O4    C4   C5   C6  180.00   0.0  0
 SAF  CONST_10  C40   C3   C4   O4  180.00   0.0  0
 SAF  CONST_11  H5    C5   C6   C1  180.00   0.0  0
 SAF  CONST_12  H3    C3   C40  C1  180.00   0.0  0
 SAF  CONST_13  H1    C1   C40  C3  180.00   0.0  0
 SAF  CONST_14  H6    C6   C5   C4  180.00   0.0  0
 SAF  Var_01    H8C1  C8   N2   C7  -55.85  30.0  3
 SAF  Var_02    H7C1  C7   N2   C8   53.39  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SAF  chir_01  C9  N2  C10  C40  negativ

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
 SAF  plan-1  C1   0.020
 SAF  plan-1  C3   0.020
 SAF  plan-1  C4   0.020
 SAF  plan-1  C5   0.020
 SAF  plan-1  C6   0.020
 SAF  plan-1  O4   0.020
 SAF  plan-1  C9   0.020
 SAF  plan-1  C40  0.020
 SAF  plan-1  H1   0.020
 SAF  plan-1  H3   0.020
 SAF  plan-1  H5   0.020
 SAF  plan-1  H6   0.020

