# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 05:18:45 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O
#
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
 PMZ  PMZ  1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone  ligand  45  23  .  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_PMZ
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
 PMZ  S5    S  S2    0   0.140  -1.4054   0.5291  -3.1186
 PMZ  N1    N  NR6   0  -0.635   0.4208   0.6059  -0.7189
 PMZ  C1    C  CR16  0  -0.365  -1.3902   0.2436   0.8766
 PMZ  C2    C  CR6   0  -0.017  -2.7330  -0.0073   1.1617
 PMZ  C3    C  CR16  0  -0.310  -3.6353  -0.1932   0.1222
 PMZ  C4    C  CR16  0  -0.251  -3.1900  -0.0988  -1.1860
 PMZ  C5    C  CR66  0  -0.213  -1.8634   0.1918  -1.4610
 PMZ  C6    C  CR66  0   0.468  -0.9210   0.3404  -0.4303
 PMZ  C7    C  CR66  0  -0.214   0.2627  -0.0252  -3.0661
 PMZ  C8    C  CR16  0  -0.269   0.8312  -0.5140  -4.2326
 PMZ  C9    C  CR16  0  -0.270   2.1886  -0.7951  -4.2890
 PMZ  C10   C  CR16  0  -0.251   2.9578  -0.5942  -3.1558
 PMZ  C11   C  CR16  0  -0.338   2.3814  -0.1490  -1.9738
 PMZ  C12   C  CR66  0   0.437   1.0169   0.1430  -1.8981
 PMZ  CA1   C  CH2   0  -0.365   1.2803   1.0703   0.3593
 PMZ  CB1   C  CH2   0  -0.487   1.8557  -0.0008   1.2902
 PMZ  CG    C  CH2   0  -0.254   2.6040   0.6718   2.4342
 PMZ  ND    N  NT    0  -0.405   3.3488  -0.2525   3.2670
 PMZ  CE1   C  CH3   0  -0.522   4.2235   0.4660   4.1688
 PMZ  CE2   C  CH3   0  -0.530   2.4855  -1.1520   4.0024
 PMZ  CA2   C  C     0   0.366  -3.1510  -0.0819   2.5905
 PMZ  CB2   C  CH3   0  -0.800  -4.5961  -0.3712   2.8904
 PMZ  OB3   O  O     0  -0.393  -2.3420   0.0873   3.4792
 PMZ  H1    H  HCR6  0   0.275  -0.7223   0.3707   1.7147
 PMZ  H3    H  HCR6  0   0.267  -4.6796  -0.4027   0.3063
 PMZ  H4    H  HCR6  0   0.276  -3.8869  -0.2261  -2.0044
 PMZ  H8    H  HCR6  0   0.269   0.2091  -0.6506  -5.1084
 PMZ  H9    H  HCR6  0   0.260   2.6319  -1.1569  -5.2062
 PMZ  H10   H  HCR6  0   0.263   4.0208  -0.7946  -3.1738
 PMZ  H11   H  HCR6  0   0.275   3.0257  -0.0256  -1.1169
 PMZ  HA11  H  HCH2  0   0.274   0.7103   1.7969   0.9435
 PMZ  HA12  H  HCH2  0   0.278   2.0944   1.6422  -0.0890
 PMZ  HB11  H  HCH2  0   0.244   2.5437  -0.6594   0.7566
 PMZ  HB12  H  HCH2  0   0.244   1.0599  -0.6430   1.6712
 PMZ  HG1   H  HCH2  0   0.190   1.8944   1.2740   3.0312
 PMZ  HG2   H  HCH2  0   0.231   3.3183   1.3811   2.0046
 PMZ  HE11  H  HCH3  0   0.233   4.8131  -0.2375   4.7580
 PMZ  HE12  H  HCH3  0   0.233   4.9169   1.0902   3.6031
 PMZ  HE13  H  HCH3  0   0.190   3.6834   1.1191   4.8731
 PMZ  HE21  H  HCH3  0   0.237   1.9014  -1.7755   3.3261
 PMZ  HE22  H  HCH3  0   0.236   3.0884  -1.8204   4.6180
 PMZ  HE23  H  HCH3  0   0.190   1.7809  -0.6264   4.6674
 PMZ  HB21  H  HCH3  0   0.272  -4.7556  -0.4256   3.9646
 PMZ  HB22  H  HCH3  0   0.270  -5.2397   0.4081   2.4784
 PMZ  HB23  H  HCH3  0   0.268  -4.9060  -1.3142   2.4380

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
 PMZ  S5   C5    single    1.752  0.020  1.752
 PMZ  S5   C7    single    1.759  0.020  1.759
 PMZ  N1   C6    single    1.398  0.020  1.398
 PMZ  N1   C12   single    1.400  0.020  1.400
 PMZ  N1   CA1   single    1.455  0.020  1.455
 PMZ  C1   C2    aromatic  1.396  0.020  1.396
 PMZ  C1   C6    aromatic  1.392  0.020  1.392
 PMZ  C1   H1    single    0.930  0.020  1.080
 PMZ  C2   C3    aromatic  1.389  0.020  1.389
 PMZ  C2   CA2   single    1.491  0.020  1.491
 PMZ  C3   C4    aromatic  1.385  0.020  1.385
 PMZ  C3   H3    single    0.930  0.020  1.080
 PMZ  C4   C5    aromatic  1.386  0.020  1.386
 PMZ  C4   H4    single    0.930  0.020  1.080
 PMZ  C5   C6    aromatic  1.404  0.020  1.404
 PMZ  C7   C8    aromatic  1.387  0.020  1.387
 PMZ  C7   C12   aromatic  1.401  0.020  1.401
 PMZ  C8   C9    aromatic  1.387  0.020  1.387
 PMZ  C8   H8    single    0.930  0.020  1.080
 PMZ  C9   C10   aromatic  1.384  0.020  1.384
 PMZ  C9   H9    single    0.930  0.020  1.080
 PMZ  C10  C11   aromatic  1.388  0.020  1.388
 PMZ  C10  H10   single    0.930  0.020  1.080
 PMZ  C11  C12   aromatic  1.397  0.020  1.397
 PMZ  C11  H11   single    0.930  0.020  1.080
 PMZ  CA1  CB1   single    1.531  0.020  1.531
 PMZ  CA1  HA11  single    0.970  0.020  1.090
 PMZ  CA1  HA12  single    0.970  0.020  1.090
 PMZ  CB1  CG    single    1.524  0.020  1.524
 PMZ  CB1  HB11  single    0.970  0.020  1.090
 PMZ  CB1  HB12  single    0.970  0.020  1.090
 PMZ  CG   ND    single    1.450  0.020  1.450
 PMZ  CG   HG1   single    0.970  0.020  1.090
 PMZ  CG   HG2   single    0.970  0.020  1.090
 PMZ  ND   CE1   single    1.447  0.020  1.447
 PMZ  ND   CE2   single    1.448  0.020  1.448
 PMZ  CE1  HE11  single    0.970  0.020  1.090
 PMZ  CE1  HE12  single    0.970  0.020  1.090
 PMZ  CE1  HE13  single    0.970  0.020  1.090
 PMZ  CE2  HE21  single    0.970  0.020  1.090
 PMZ  CE2  HE22  single    0.970  0.020  1.090
 PMZ  CE2  HE23  single    0.970  0.020  1.090
 PMZ  CA2  CB2   single    1.504  0.020  1.504
 PMZ  CA2  OB3   double    1.214  0.020  1.214
 PMZ  CB2  HB21  single    0.970  0.020  1.090
 PMZ  CB2  HB22  single    0.970  0.020  1.090
 PMZ  CB2  HB23  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
 PMZ  C7    S5   C5     99.15  3.000
 PMZ  CA1   N1   C12   118.57  3.000
 PMZ  CA1   N1   C6    118.34  3.000
 PMZ  C12   N1   C6    121.32  3.000
 PMZ  H1    C1   C6    120.82  3.000
 PMZ  H1    C1   C2    117.26  3.000
 PMZ  C6    C1   C2    121.91  3.000
 PMZ  CA2   C2   C3    121.90  3.000
 PMZ  CA2   C2   C1    118.34  3.000
 PMZ  C3    C2   C1    119.76  3.000
 PMZ  H3    C3   C4    118.99  3.000
 PMZ  H3    C3   C2    121.74  3.000
 PMZ  C4    C3   C2    119.26  3.000
 PMZ  H4    C4   C5    119.40  3.000
 PMZ  H4    C4   C3    119.94  3.000
 PMZ  C5    C4   C3    120.63  3.000
 PMZ  C6    C5   C4    121.26  3.000
 PMZ  C6    C5   S5    119.90  3.000
 PMZ  C4    C5   S5    118.57  3.000
 PMZ  C5    C6   C1    117.10  3.000
 PMZ  C5    C6   N1    120.84  3.000
 PMZ  C1    C6   N1    122.04  3.000
 PMZ  C12   C7   C8    121.54  3.000
 PMZ  C12   C7   S5    119.86  3.000
 PMZ  C8    C7   S5    118.36  3.000
 PMZ  H8    C8   C9    120.24  3.000
 PMZ  H8    C8   C7    119.29  3.000
 PMZ  C9    C8   C7    120.45  3.000
 PMZ  H9    C9   C10   121.01  3.000
 PMZ  H9    C9   C8    120.23  3.000
 PMZ  C10   C9   C8    118.75  3.000
 PMZ  H10   C10  C11   118.78  3.000
 PMZ  H10   C10  C9    120.37  3.000
 PMZ  C11   C10  C9    120.85  3.000
 PMZ  H11   C11  C12   121.07  3.000
 PMZ  H11   C11  C10   117.69  3.000
 PMZ  C12   C11  C10   121.23  3.000
 PMZ  C11   C12  C7    117.10  3.000
 PMZ  C11   C12  N1    122.03  3.000
 PMZ  C7    C12  N1    120.85  3.000
 PMZ  HA12  CA1  HA11  105.09  3.000
 PMZ  HA12  CA1  CB1   109.63  3.000
 PMZ  HA11  CA1  CB1   109.64  3.000
 PMZ  HA12  CA1  N1    107.67  3.000
 PMZ  HA11  CA1  N1    107.48  3.000
 PMZ  CB1   CA1  N1    116.69  3.000
 PMZ  HB12  CB1  HB11  105.97  3.000
 PMZ  HB12  CB1  CG    110.84  3.000
 PMZ  HB11  CB1  CG    108.90  3.000
 PMZ  HB12  CB1  CA1   110.48  3.000
 PMZ  HB11  CB1  CA1   111.20  3.000
 PMZ  CG    CB1  CA1   109.41  3.000
 PMZ  HG2   CG   HG1   106.13  3.000
 PMZ  HG2   CG   ND    107.66  3.000
 PMZ  HG1   CG   ND    111.51  3.000
 PMZ  HG2   CG   CB1   108.17  3.000
 PMZ  HG1   CG   CB1   109.31  3.000
 PMZ  ND    CG   CB1   113.71  3.000
 PMZ  CE2   ND   CE1   110.63  3.000
 PMZ  CE2   ND   CG    112.43  3.000
 PMZ  CE1   ND   CG    110.60  3.000
 PMZ  HE13  CE1  HE12  107.69  3.000
 PMZ  HE13  CE1  HE11  107.57  3.000
 PMZ  HE12  CE1  HE11  107.79  3.000
 PMZ  HE13  CE1  ND    113.35  3.000
 PMZ  HE12  CE1  ND    110.19  3.000
 PMZ  HE11  CE1  ND    110.06  3.000
 PMZ  HE23  CE2  HE22  107.76  3.000
 PMZ  HE23  CE2  HE21  107.74  3.000
 PMZ  HE22  CE2  HE21  107.22  3.000
 PMZ  HE23  CE2  ND    113.05  3.000
 PMZ  HE22  CE2  ND    109.75  3.000
 PMZ  HE21  CE2  ND    111.10  3.000
 PMZ  OB3   CA2  CB2   121.42  3.000
 PMZ  OB3   CA2  C2    120.53  3.000
 PMZ  CB2   CA2  C2    118.05  3.000
 PMZ  HB23  CB2  HB22  107.05  3.000
 PMZ  HB23  CB2  HB21  108.95  3.000
 PMZ  HB22  CB2  HB21  108.79  3.000
 PMZ  HB23  CB2  CA2   110.89  3.000
 PMZ  HB22  CB2  CA2   110.73  3.000
 PMZ  HB21  CB2  CA2   110.34  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
 PMZ  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 PMZ  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 PMZ  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 PMZ  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 PMZ  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 PMZ  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 PMZ  CONST_07  C10   C9   C8   C7      0.00   0.0  0
 PMZ  CONST_08  C10   C11  C12  C7      0.00   0.0  0
 PMZ  CONST_09  C11   C12  C7   C8      0.00   0.0  0
 PMZ  CONST_10  C11   C10  C9   C8      0.00   0.0  0
 PMZ  CONST_11  C12   C7   C8   C9      0.00   0.0  0
 PMZ  CONST_12  C12   C11  C10  C9      0.00   0.0  0
 PMZ  CONST_13  CA2   C2   C3   C4    180.00   0.0  0
 PMZ  CONST_14  CA2   C2   C1   C6    180.00   0.0  0
 PMZ  CONST_15  H4    C4   C5   S5      0.00   0.0  0
 PMZ  CONST_16  H8    C8   C7   S5      0.00   0.0  0
 PMZ  CONST_17  H1    C1   C6   N1      0.00   0.0  0
 PMZ  CONST_18  H11   C11  C12  N1      0.00   0.0  0
 PMZ  CONST_19  H3    C3   C2   C1    180.00   0.0  0
 PMZ  CONST_20  H9    C9   C8   C7    180.00   0.0  0
 PMZ  CONST_21  H10   C10  C9   C8    180.00   0.0  0
 PMZ  Var_01    C12   N1   C6   C1    151.36  30.0  1
 PMZ  Var_02    C8    C7   S5   C5    150.94  30.0  1
 PMZ  Var_03    C7    C12  N1   C6     30.16  30.0  1
 PMZ  Var_04    CB2   CA2  C2   C1   -179.18  30.0  2
 PMZ  Var_05    CB1   CA1  N1   C6     81.90  30.0  3
 PMZ  Var_06    CG    CB1  CA1  N1   -174.14  30.0  3
 PMZ  Var_07    HB21  CB2  CA2  C2    178.38  30.0  3
 PMZ  Var_08    ND    CG   CB1  CA1  -171.64  30.0  3
 PMZ  Var_09    CE1   ND   CG   CB1   169.41  30.0  3
 PMZ  Var_10    HE11  CE1  ND   CG   -177.37  30.0  3
 PMZ  Var_11    HE21  CE2  ND   CG     62.04  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
 PMZ  plan-1  C2   0.020
 PMZ  plan-1  CA2  0.020
 PMZ  plan-1  CB2  0.020
 PMZ  plan-1  OB3  0.020
 PMZ  plan-2  S5   0.020
 PMZ  plan-2  N1   0.020
 PMZ  plan-2  C1   0.020
 PMZ  plan-2  C2   0.020
 PMZ  plan-2  C3   0.020
 PMZ  plan-2  C4   0.020
 PMZ  plan-2  C5   0.020
 PMZ  plan-2  C6   0.020
 PMZ  plan-2  CA2  0.020
 PMZ  plan-2  H1   0.020
 PMZ  plan-2  H3   0.020
 PMZ  plan-2  H4   0.020
 PMZ  plan-3  S5   0.020
 PMZ  plan-3  N1   0.020
 PMZ  plan-3  C7   0.020
 PMZ  plan-3  C8   0.020
 PMZ  plan-3  C9   0.020
 PMZ  plan-3  C10  0.020
 PMZ  plan-3  C11  0.020
 PMZ  plan-3  C12  0.020
 PMZ  plan-3  H8   0.020
 PMZ  plan-3  H9   0.020
 PMZ  plan-3  H10  0.020
 PMZ  plan-3  H11  0.020

