# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 23:45:57 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN1c2ccccc2Sc3ccccc13
#
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
 P2Z  P2Z  N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine  ligand  40  20  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P2Z
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
 P2Z  C16  C  CH3   0  -0.530   4.5848  -0.7844   1.3322
 P2Z  N2   N  NT    0  -0.405   4.6628   0.1931   0.2671
 P2Z  C15  C  CH3   0  -0.520   5.9267   0.0767  -0.4305
 P2Z  C14  C  CH2   0  -0.267   3.5529   0.0804  -0.6587
 P2Z  C13  C  CH2   0  -0.490   2.2154   0.4939  -0.0612
 P2Z  C12  C  CH2   0  -0.370   1.1172   0.4390  -1.1331
 P2Z  N1   N  NR6   0  -0.619  -0.2417   0.2272  -0.6580
 P2Z  C1   C  CR66  0   0.423  -0.9776   1.3237  -0.1948
 P2Z  C17  C  CR16  0  -0.330  -0.3729   2.5401   0.1295
 P2Z  C5   C  CR16  0  -0.253  -1.1266   3.6203   0.5688
 P2Z  C6   C  CR16  0  -0.271  -2.4980   3.5094   0.7299
 P2Z  C7   C  CR16  0  -0.272  -3.1142   2.3042   0.4242
 P2Z  C2   C  CR66  0  -0.208  -2.3686   1.2371  -0.0540
 P2Z  S1   S  S2    0   0.117  -3.1997  -0.2046  -0.6249
 P2Z  C3   C  CR66  0  -0.211  -1.9845  -1.4001  -0.1890
 P2Z  C4   C  CR66  0   0.420  -0.6281  -1.0775  -0.3318
 P2Z  C11  C  CR16  0  -0.326   0.2985  -2.1096  -0.1554
 P2Z  C10  C  CR16  0  -0.255  -0.1144  -3.3962   0.1655
 P2Z  C9   C  CR16  0  -0.270  -1.4561  -3.6871   0.3479
 P2Z  C8   C  CR16  0  -0.273  -2.3903  -2.6756   0.1735
 P2Z  H1   H  HCH3  0   0.236   5.4440  -0.6764   1.9951
 P2Z  H2   H  HCH3  0   0.236   3.6900  -0.6409   1.9378
 P2Z  H3   H  HCH3  0   0.191   4.5773  -1.8215   0.9593
 P2Z  H5   H  HCH3  0   0.190   6.0621  -0.8991  -0.9238
 P2Z  H6   H  HCH3  0   0.233   6.0092   0.8503  -1.1953
 P2Z  H7   H  HCH3  0   0.232   6.7529   0.2095   0.2696
 P2Z  H8   H  HCH2  0   0.237   3.7632   0.7291  -1.5142
 P2Z  H9   H  HCH2  0   0.191   3.4686  -0.9459  -1.0641
 P2Z  H10  H  HCH2  0   0.247   1.9451  -0.1461   0.7804
 P2Z  H11  H  HCH2  0   0.250   2.3112   1.5014   0.3477
 P2Z  H12  H  HCH2  0   0.279   1.1239   1.3549  -1.7262
 P2Z  H13  H  HCH2  0   0.270   1.3298  -0.3658  -1.8411
 P2Z  H14  H  HCR6  0   0.272   0.6958   2.6660   0.0407
 P2Z  H15  H  HCR6  0   0.261  -0.6236   4.5499   0.8006
 P2Z  H16  H  HCR6  0   0.259  -3.0841   4.3463   1.0843
 P2Z  H17  H  HCR6  0   0.267  -4.1856   2.1946   0.5380
 P2Z  H18  H  HCR6  0   0.272   1.3582  -1.9382  -0.2757
 P2Z  H19  H  HCR6  0   0.261   0.6336  -4.1689   0.2836
 P2Z  H20  H  HCR6  0   0.259  -1.7774  -4.6846   0.6141
 P2Z  H21  H  HCR6  0   0.267  -3.4463  -2.8820   0.2955

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
 P2Z  C16  N2   single    1.448  0.020  1.448
 P2Z  N2   C15  single    1.448  0.020  1.448
 P2Z  N2   C14  single    1.450  0.020  1.450
 P2Z  C14  C13  single    1.522  0.020  1.522
 P2Z  C13  C12  single    1.536  0.020  1.536
 P2Z  C12  N1   single    1.455  0.020  1.455
 P2Z  C11  C10  aromatic  1.389  0.020  1.389
 P2Z  C11  C4   aromatic  1.398  0.020  1.398
 P2Z  C10  C9   aromatic  1.385  0.020  1.385
 P2Z  N1   C4   single    1.399  0.020  1.399
 P2Z  N1   C1   single    1.399  0.020  1.399
 P2Z  C4   C3   aromatic  1.401  0.020  1.401
 P2Z  C9   C8   aromatic  1.388  0.020  1.388
 P2Z  C3   C8   aromatic  1.387  0.020  1.387
 P2Z  C3   S1   single    1.760  0.020  1.760
 P2Z  S1   C2   single    1.759  0.020  1.759
 P2Z  C1   C2   aromatic  1.401  0.020  1.401
 P2Z  C1   C17  aromatic  1.397  0.020  1.397
 P2Z  C2   C7   aromatic  1.387  0.020  1.387
 P2Z  C17  C5   aromatic  1.388  0.020  1.388
 P2Z  C7   C6   aromatic  1.388  0.020  1.388
 P2Z  C5   C6   aromatic  1.385  0.020  1.385
 P2Z  C16  H1   single    0.970  0.020  1.090
 P2Z  C16  H2   single    0.970  0.020  1.090
 P2Z  C16  H3   single    0.970  0.020  1.090
 P2Z  C15  H5   single    0.970  0.020  1.090
 P2Z  C15  H6   single    0.970  0.020  1.090
 P2Z  C15  H7   single    0.970  0.020  1.090
 P2Z  C14  H8   single    0.970  0.020  1.090
 P2Z  C14  H9   single    0.970  0.020  1.090
 P2Z  C13  H10  single    0.970  0.020  1.090
 P2Z  C13  H11  single    0.970  0.020  1.090
 P2Z  C12  H12  single    0.970  0.020  1.090
 P2Z  C12  H13  single    0.970  0.020  1.090
 P2Z  C17  H14  single    0.930  0.020  1.080
 P2Z  C5   H15  single    0.930  0.020  1.080
 P2Z  C6   H16  single    0.930  0.020  1.080
 P2Z  C7   H17  single    0.930  0.020  1.080
 P2Z  C11  H18  single    0.930  0.020  1.080
 P2Z  C10  H19  single    0.930  0.020  1.080
 P2Z  C9   H20  single    0.930  0.020  1.080
 P2Z  C8   H21  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
 P2Z  H3   C16  H2   107.83  3.000
 P2Z  H3   C16  H1   107.71  3.000
 P2Z  H2   C16  H1   107.22  3.000
 P2Z  H3   C16  N2   112.75  3.000
 P2Z  H2   C16  N2   111.35  3.000
 P2Z  H1   C16  N2   109.75  3.000
 P2Z  C14  N2   C15  110.75  3.000
 P2Z  C14  N2   C16  112.09  3.000
 P2Z  C15  N2   C16  110.31  3.000
 P2Z  H7   C15  H6   107.83  3.000
 P2Z  H7   C15  H5   107.58  3.000
 P2Z  H6   C15  H5   107.75  3.000
 P2Z  H7   C15  N2   110.00  3.000
 P2Z  H6   C15  N2   110.28  3.000
 P2Z  H5   C15  N2   113.21  3.000
 P2Z  H9   C14  H8   106.14  3.000
 P2Z  H9   C14  C13  109.20  3.000
 P2Z  H8   C14  C13  108.35  3.000
 P2Z  H9   C14  N2   111.36  3.000
 P2Z  H8   C14  N2   107.83  3.000
 P2Z  C13  C14  N2   113.63  3.000
 P2Z  H11  C13  H10  105.92  3.000
 P2Z  H11  C13  C12  110.93  3.000
 P2Z  H10  C13  C12  109.89  3.000
 P2Z  H11  C13  C14  108.70  3.000
 P2Z  H10  C13  C14  111.17  3.000
 P2Z  C12  C13  C14  110.16  3.000
 P2Z  H13  C12  H12  105.36  3.000
 P2Z  H13  C12  N1   106.63  3.000
 P2Z  H12  C12  N1   107.78  3.000
 P2Z  H13  C12  C13  109.84  3.000
 P2Z  H12  C12  C13  110.18  3.000
 P2Z  N1   C12  C13  116.43  3.000
 P2Z  C4   N1   C1   120.54  3.000
 P2Z  C1   N1   C12  119.03  3.000
 P2Z  C4   N1   C12  118.01  3.000
 P2Z  C2   C1   C17  117.42  3.000
 P2Z  C17  C1   N1   122.11  3.000
 P2Z  C2   C1   N1   120.47  3.000
 P2Z  H14  C17  C5   118.20  3.000
 P2Z  H14  C17  C1   120.73  3.000
 P2Z  C5   C17  C1   121.07  3.000
 P2Z  H15  C5   C6   120.27  3.000
 P2Z  H15  C5   C17  118.93  3.000
 P2Z  C6   C5   C17  120.79  3.000
 P2Z  H16  C6   C7   120.24  3.000
 P2Z  H16  C6   C5   120.84  3.000
 P2Z  C7   C6   C5   118.91  3.000
 P2Z  H17  C7   C2   119.36  3.000
 P2Z  H17  C7   C6   120.26  3.000
 P2Z  C2   C7   C6   120.36  3.000
 P2Z  S1   C2   C7   119.24  3.000
 P2Z  C7   C2   C1   121.40  3.000
 P2Z  S1   C2   C1   119.15  3.000
 P2Z  C3   S1   C2    98.63  3.000
 P2Z  C8   C3   C4   121.44  3.000
 P2Z  C8   C3   S1   119.18  3.000
 P2Z  C4   C3   S1   119.13  3.000
 P2Z  C11  C4   C3   117.30  3.000
 P2Z  C3   C4   N1   120.37  3.000
 P2Z  C11  C4   N1   122.33  3.000
 P2Z  H18  C11  C10  117.68  3.000
 P2Z  H18  C11  C4   121.26  3.000
 P2Z  C10  C11  C4   121.06  3.000
 P2Z  H19  C10  C9   120.36  3.000
 P2Z  H19  C10  C11  118.77  3.000
 P2Z  C9   C10  C11  120.86  3.000
 P2Z  H20  C9   C8   120.21  3.000
 P2Z  H20  C9   C10  120.94  3.000
 P2Z  C8   C9   C10  118.85  3.000
 P2Z  H21  C8   C9   120.22  3.000
 P2Z  H21  C8   C3   119.35  3.000
 P2Z  C9   C8   C3   120.41  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
 P2Z  CONST_01  C6   C7   C2   C1      0.00   0.0  0
 P2Z  CONST_02  C6   C5   C17  C1      0.00   0.0  0
 P2Z  CONST_03  C7   C2   C1   C17     0.00   0.0  0
 P2Z  CONST_04  C7   C6   C5   C17     0.00   0.0  0
 P2Z  CONST_05  C2   C1   C17  C5      0.00   0.0  0
 P2Z  CONST_06  C2   C7   C6   C5      0.00   0.0  0
 P2Z  CONST_07  C10  C11  C4   C3      0.00   0.0  0
 P2Z  CONST_08  C10  C9   C8   C3      0.00   0.0  0
 P2Z  CONST_09  C9   C10  C11  C4      0.00   0.0  0
 P2Z  CONST_10  C9   C8   C3   C4      0.00   0.0  0
 P2Z  CONST_11  C8   C9   C10  C11     0.00   0.0  0
 P2Z  CONST_12  C8   C3   C4   C11     0.00   0.0  0
 P2Z  CONST_13  H18  C11  C4   N1      0.00   0.0  0
 P2Z  CONST_14  H14  C17  C1   N1      0.00   0.0  0
 P2Z  CONST_15  H17  C7   C2   C1    180.00   0.0  0
 P2Z  CONST_16  H15  C5   C17  C1    180.00   0.0  0
 P2Z  CONST_17  H16  C6   C5   C17   180.00   0.0  0
 P2Z  CONST_18  H21  C8   C3   S1      0.00   0.0  0
 P2Z  CONST_19  H20  C9   C8   C3    180.00   0.0  0
 P2Z  CONST_20  H19  C10  C11  C4    180.00   0.0  0
 P2Z  Var_01    C11  C4   N1   C1   -147.44  30.0  1
 P2Z  Var_02    C4   N1   C1   C17   146.37  30.0  1
 P2Z  Var_03    C4   C3   S1   C2    -37.43  30.0  1
 P2Z  Var_04    N1   C12  C13  C14   154.06  30.0  3
 P2Z  Var_05    C13  C14  N2   C16    69.05  30.0  3
 P2Z  Var_06    C12  C13  C14  N2    176.01  30.0  3
 P2Z  Var_07    H5   C15  N2   C16    62.44  30.0  3
 P2Z  Var_08    H1   C16  N2   C15    55.18  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
 P2Z  plan-1  N1   0.020
 P2Z  plan-1  C1   0.020
 P2Z  plan-1  C17  0.020
 P2Z  plan-1  C5   0.020
 P2Z  plan-1  C6   0.020
 P2Z  plan-1  C7   0.020
 P2Z  plan-1  C2   0.020
 P2Z  plan-1  S1   0.020
 P2Z  plan-1  H14  0.020
 P2Z  plan-1  H15  0.020
 P2Z  plan-1  H16  0.020
 P2Z  plan-1  H17  0.020
 P2Z  plan-2  N1   0.020
 P2Z  plan-2  S1   0.020
 P2Z  plan-2  C3   0.020
 P2Z  plan-2  C4   0.020
 P2Z  plan-2  C11  0.020
 P2Z  plan-2  C10  0.020
 P2Z  plan-2  C9   0.020
 P2Z  plan-2  C8   0.020
 P2Z  plan-2  H18  0.020
 P2Z  plan-2  H19  0.020
 P2Z  plan-2  H20  0.020
 P2Z  plan-2  H21  0.020

