# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:31:59 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2
#
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
 40D  40D  3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine  ligand  40  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_40D
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
 40D  F2   F   F     0  -0.315  -3.6248   2.7725   2.0652
 40D  C16  C   CT    0   1.055  -3.7557   1.4376   2.0019
 40D  F    F   F     0  -0.304  -3.9316   1.0079   3.2553
 40D  F1   F   F     0  -0.311  -4.8964   1.2019   1.3397
 40D  C13  C   CR6   0  -0.222  -2.5814   0.7950   1.3399
 40D  C12  C   CR16  0  -0.265  -1.5919   0.1661   2.0784
 40D  C11  C   CR16  0  -0.349  -0.4907  -0.3920   1.4497
 40D  C14  C   CR16  0  -0.237  -2.4610   0.8702  -0.0447
 40D  C15  C   CR6   0  -0.235  -1.3638   0.3130  -0.6684
 40D  BR   BR  BR    0  -0.012  -1.2111   0.4055  -2.5402
 40D  C10  C   CR6   0   0.479  -0.3580  -0.3331   0.0643
 40D  O    O   O2    0  -0.468   0.6521  -0.8519  -0.6333
 40D  H1   H   HCR6  0   0.281  -1.6559   0.0961   3.1553
 40D  H2   H   HCR6  0   0.301   0.2602  -0.8700   2.0614
 40D  H3   H   HCR6  0   0.295  -3.2220   1.3580  -0.6398
 40D  C1   C   CH1   0  -0.050   1.6966  -1.5645   0.0262
 40D  C2   C   CH2   0  -0.458   2.4549  -2.3309  -1.0469
 40D  C4   C   CR16  0  -0.291   2.9328   0.6247   0.2767
 40D  C5   C   CR16  0  -0.239   3.8104   1.4515   0.9639
 40D  C6   C   CR16  0  -0.264   4.3779   1.0303   2.1601
 40D  C7   C   CR16  0  -0.241   4.0597  -0.2214   2.6688
 40D  C8   C   CR16  0  -0.301   3.1756  -1.0449   1.9844
 40D  C9   C   CR6   0   0.085   2.6079  -0.6302   0.7847
 40D  C3   C   CH2   0  -0.259   1.5894  -3.3082  -1.8305
 40D  N1   N   NH1   0  -0.594   2.4126  -4.1524  -2.6760
 40D  C18  C   CH3   0  -0.518   1.6247  -5.0799  -3.4616
 40D  H4   H   HCH1  0   0.257   1.2553  -2.2905   0.7209
 40D  H5   H   HCH2  0   0.242   2.9450  -1.6243  -1.7245
 40D  H6   H   HCH2  0   0.248   3.2507  -2.8866  -0.5447
 40D  H7   H   HCR6  0   0.254   2.4995   0.9647  -0.6557
 40D  H8   H   HCR6  0   0.258   4.0524   2.4276   0.5638
 40D  H9   H   HCR6  0   0.258   5.0631   1.6763   2.6933
 40D  H10  H   HCR6  0   0.258   4.4934  -0.5550   3.6024
 40D  H11  H   HCR6  0   0.256   2.9232  -2.0178   2.3912
 40D  H12  H   HCH2  0   0.217   1.0472  -3.9525  -1.1299
 40D  H13  H   HCH2  0   0.201   0.8253  -2.7612  -2.4023
 40D  H14  H   HNH1  0   0.342   2.9418  -3.5620  -3.3066
 40D  H15  H   HCH3  0   0.231   2.2762  -5.6582  -4.1165
 40D  H16  H   HCH3  0   0.221   1.1143  -5.7842  -2.8016
 40D  H17  H   HCH3  0   0.192   0.8566  -4.6022  -4.0864

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
 40D  F2   C16  single    1.343  0.020  1.343
 40D  F    C16  single    1.337  0.020  1.337
 40D  F1   C16  single    1.340  0.020  1.340
 40D  C16  C13  single    1.493  0.020  1.493
 40D  C13  C12  aromatic  1.386  0.020  1.386
 40D  C13  C14  aromatic  1.392  0.020  1.392
 40D  C12  C11  aromatic  1.385  0.020  1.385
 40D  C14  C15  aromatic  1.380  0.020  1.380
 40D  C11  C10  aromatic  1.393  0.020  1.393
 40D  C15  C10  aromatic  1.402  0.020  1.402
 40D  C15  BR   single    1.880  0.020  1.880
 40D  C10  O    single    1.333  0.020  1.333
 40D  C12  H1   single    0.930  0.020  1.080
 40D  C11  H2   single    0.930  0.020  1.080
 40D  C14  H3   single    0.930  0.020  1.080
 40D  O    C1   single    1.426  0.020  1.426
 40D  C1   C2   single    1.521  0.020  1.521
 40D  C1   C9   single    1.510  0.020  1.510
 40D  C4   C5   aromatic  1.388  0.020  1.388
 40D  C5   C6   aromatic  1.389  0.020  1.389
 40D  C6   C7   aromatic  1.388  0.020  1.388
 40D  C7   C8   aromatic  1.389  0.020  1.389
 40D  C8   C9   aromatic  1.391  0.020  1.391
 40D  C9   C4   aromatic  1.392  0.020  1.392
 40D  C2   C3   single    1.523  0.020  1.523
 40D  C3   N1   single    1.451  0.020  1.451
 40D  N1   C18  single    1.449  0.020  1.449
 40D  C1   H4   single    0.970  0.020  1.090
 40D  C2   H5   single    0.970  0.020  1.090
 40D  C2   H6   single    0.970  0.020  1.090
 40D  C4   H7   single    0.930  0.020  1.080
 40D  C5   H8   single    0.930  0.020  1.080
 40D  C6   H9   single    0.930  0.020  1.080
 40D  C7   H10  single    0.930  0.020  1.080
 40D  C8   H11  single    0.930  0.020  1.080
 40D  C3   H12  single    0.970  0.020  1.090
 40D  C3   H13  single    0.970  0.020  1.090
 40D  N1   H14  single    0.890  0.020  1.040
 40D  C18  H15  single    0.970  0.020  1.090
 40D  C18  H16  single    0.970  0.020  1.090
 40D  C18  H17  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
 40D  C13  C16  F1   112.00  3.000
 40D  C13  C16  F    112.39  3.000
 40D  F1   C16  F    107.15  3.000
 40D  C13  C16  F2   111.83  3.000
 40D  F1   C16  F2   106.33  3.000
 40D  F    C16  F2   106.75  3.000
 40D  C14  C13  C12  119.53  3.000
 40D  C14  C13  C16  119.06  3.000
 40D  C12  C13  C16  121.37  3.000
 40D  H1   C12  C11  118.23  3.000
 40D  H1   C12  C13  121.20  3.000
 40D  C11  C12  C13  120.57  3.000
 40D  H2   C11  C10  121.04  3.000
 40D  H2   C11  C12  118.29  3.000
 40D  C10  C11  C12  120.67  3.000
 40D  H3   C14  C15  119.51  3.000
 40D  H3   C14  C13  120.70  3.000
 40D  C15  C14  C13  119.78  3.000
 40D  C10  C15  BR   118.99  3.000
 40D  BR   C15  C14  119.66  3.000
 40D  C10  C15  C14  121.35  3.000
 40D  O    C10  C15  116.71  3.000
 40D  O    C10  C11  125.20  3.000
 40D  C15  C10  C11  118.09  3.000
 40D  C1   O    C10  120.50  3.000
 40D  H4   C1   C9   109.52  3.000
 40D  H4   C1   C2   108.29  3.000
 40D  C9   C1   C2   111.43  3.000
 40D  H4   C1   O    109.20  3.000
 40D  C9   C1   O    111.42  3.000
 40D  C2   C1   O    106.90  3.000
 40D  H6   C2   H5   106.66  3.000
 40D  H6   C2   C3   108.91  3.000
 40D  H5   C2   C3   110.50  3.000
 40D  H6   C2   C1   107.16  3.000
 40D  H5   C2   C1   109.55  3.000
 40D  C3   C2   C1   113.77  3.000
 40D  H7   C4   C9   120.25  3.000
 40D  H7   C4   C5   119.49  3.000
 40D  C9   C4   C5   120.25  3.000
 40D  H8   C5   C6   120.02  3.000
 40D  H8   C5   C4   119.71  3.000
 40D  C6   C5   C4   120.27  3.000
 40D  H9   C6   C7   120.19  3.000
 40D  H9   C6   C5   120.13  3.000
 40D  C7   C6   C5   119.68  3.000
 40D  H10  C7   C8   119.84  3.000
 40D  H10  C7   C6   120.15  3.000
 40D  C8   C7   C6   120.01  3.000
 40D  H11  C8   C9   119.75  3.000
 40D  H11  C8   C7   119.70  3.000
 40D  C9   C8   C7   120.55  3.000
 40D  C8   C9   C4   119.23  3.000
 40D  C4   C9   C1   121.03  3.000
 40D  C8   C9   C1   119.69  3.000
 40D  H13  C3   H12  106.33  3.000
 40D  H13  C3   N1   112.37  3.000
 40D  H12  C3   N1   108.14  3.000
 40D  H13  C3   C2   110.07  3.000
 40D  H12  C3   C2   109.25  3.000
 40D  N1   C3   C2   110.54  3.000
 40D  H14  N1   C18  108.65  3.000
 40D  H14  N1   C3   108.67  3.000
 40D  C18  N1   C3   112.33  3.000
 40D  H17  C18  H16  107.29  3.000
 40D  H17  C18  H15  107.86  3.000
 40D  H16  C18  H15  107.48  3.000
 40D  H17  C18  N1   114.21  3.000
 40D  H16  C18  N1   109.85  3.000
 40D  H15  C18  N1   109.91  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
 40D  CONST_01  C10  C11  C12  C13     0.00   0.0  0
 40D  CONST_02  C10  C15  C14  C13     0.00   0.0  0
 40D  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 40D  CONST_04  C15  C10  C11  C12     0.00   0.0  0
 40D  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 40D  CONST_06  C14  C15  C10  C11     0.00   0.0  0
 40D  CONST_07  C7   C6   C5   C4      0.00   0.0  0
 40D  CONST_08  C7   C8   C9   C4      0.00   0.0  0
 40D  CONST_09  C8   C9   C4   C5      0.00   0.0  0
 40D  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 40D  CONST_11  C9   C4   C5   C6      0.00   0.0  0
 40D  CONST_12  C9   C8   C7   C6      0.00   0.0  0
 40D  CONST_13  C11  C12  C13  C16   180.00   0.0  0
 40D  CONST_14  C15  C14  C13  C16   180.00   0.0  0
 40D  CONST_15  BR   C15  C14  C13   180.00   0.0  0
 40D  CONST_16  O    C10  C11  C12   180.00   0.0  0
 40D  CONST_17  BR   C15  C10  C11   180.00   0.0  0
 40D  CONST_18  O    C10  C15  C14   180.00   0.0  0
 40D  CONST_19  C7   C8   C9   C1    180.00   0.0  0
 40D  CONST_20  C5   C4   C9   C1    180.00   0.0  0
 40D  CONST_21  H2   C11  C12  C13   180.00   0.0  0
 40D  CONST_22  H3   C14  C13  C12   180.00   0.0  0
 40D  CONST_23  H1   C12  C13  C14   180.00   0.0  0
 40D  CONST_24  H9   C6   C5   C4    180.00   0.0  0
 40D  CONST_25  H11  C8   C9   C4    180.00   0.0  0
 40D  CONST_26  H10  C7   C6   C5    180.00   0.0  0
 40D  CONST_27  H7   C4   C5   C6    180.00   0.0  0
 40D  CONST_28  H8   C5   C6   C7    180.00   0.0  0
 40D  Var_01    C12  C13  C16  F2    101.86  30.0  2
 40D  Var_02    N1   C3   C2   C1   -170.66  30.0  3
 40D  Var_03    C18  N1   C3   C2   -178.79  30.0  3
 40D  Var_04    H15  C18  N1   C3    177.19  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
 40D  chir_01  C1  O  C2  C9  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
 40D  plan-1  C16  0.020
 40D  plan-1  C13  0.020
 40D  plan-1  C12  0.020
 40D  plan-1  C11  0.020
 40D  plan-1  C14  0.020
 40D  plan-1  C15  0.020
 40D  plan-1  BR   0.020
 40D  plan-1  C10  0.020
 40D  plan-1  O    0.020
 40D  plan-1  H1   0.020
 40D  plan-1  H2   0.020
 40D  plan-1  H3   0.020
 40D  plan-2  C1   0.020
 40D  plan-2  C4   0.020
 40D  plan-2  C5   0.020
 40D  plan-2  C6   0.020
 40D  plan-2  C7   0.020
 40D  plan-2  C8   0.020
 40D  plan-2  C9   0.020
 40D  plan-2  H7   0.020
 40D  plan-2  H8   0.020
 40D  plan-2  H9   0.020
 40D  plan-2  H10  0.020
 40D  plan-2  H11  0.020

