# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 03:47:56 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-~{N},~{N}-dimethyl-ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13
#
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
 ZOT  ZOT  2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-~{N},~{N}-dimethyl-ethanamine  ligand  40  22  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZOT
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
 ZOT  C1   C   CR6   0  -0.027  -0.3491   3.0091   0.0824
 ZOT  C10  C   CR6   0   0.210   2.0545  -1.6475   0.5488
 ZOT  C11  C   CR6   0  -0.226   2.8254  -1.0275  -0.4410
 ZOT  C12  C   CR6   0  -0.190   1.1188   0.9638  -1.0504
 ZOT  C13  C   CR16  0  -0.235   1.4062   2.2897  -1.3582
 ZOT  C14  C   CR16  0  -0.211   0.6723   3.3221  -0.8018
 ZOT  C15  C   CR16  0  -0.229   4.2153  -1.0262  -0.3752
 ZOT  C16  C   CR16  0  -0.266   4.8645  -1.6651   0.6688
 ZOT  C17  C   CR16  0  -0.240   4.1167  -2.2995   1.6542
 ZOT  C18  C   CR16  0  -0.315   2.7344  -2.2888   1.5916
 ZOT  C2   C   CR16  0  -0.241  -0.6500   1.6984   0.4019
 ZOT  C3   C   CR6   0   0.086   0.0855   0.6537  -0.1627
 ZOT  C4   C   C     0   0.390  -0.2721  -0.7300   0.2069
 ZOT  C5   C   CH2   0  -0.225  -2.1721  -2.0565   0.7808
 ZOT  C6   C   CH2   0  -0.288  -3.6738  -1.8896   0.8424
 ZOT  C7   C   CH3   0  -0.529  -4.1488  -2.6173  -1.4088
 ZOT  C8   C   CH3   0  -0.520  -5.6862  -1.2251  -0.2370
 ZOT  C9   C   C1    0  -0.469   0.5962  -1.7077   0.5325
 ZOT  N1   N   NT    0  -0.399  -4.2927  -1.5655  -0.4257
 ZOT  O1   O   O2    0  -0.454  -1.6069  -0.8543   0.2875
 ZOT  S1   S   S2    0   0.058   2.0363  -0.3139  -1.8543
 ZOT  CL1  CL  CL    0  -0.118  -1.2673   4.2862   0.8055
 ZOT  H1   H   HCR6  0   0.281   2.2118   2.5155  -2.0438
 ZOT  H2   H   HCR6  0   0.289   0.8988   4.3501  -1.0485
 ZOT  H3   H   HCR6  0   0.268   4.7847  -0.5306  -1.1508
 ZOT  H4   H   HCR6  0   0.262   5.9456  -1.6699   0.7113
 ZOT  H5   H   HCR6  0   0.262   4.6125  -2.8019   2.4742
 ZOT  H6   H   HCR6  0   0.257   2.1603  -2.7842   2.3651
 ZOT  H7   H   HCR6  0   0.282  -1.4521   1.4868   1.0953
 ZOT  H8   H   HCH2  0   0.246  -1.8030  -2.2702   1.7900
 ZOT  H9   H   HCH2  0   0.233  -1.8830  -2.9002   0.1453
 ZOT  H10  H   HCH2  0   0.204  -4.0780  -2.8195   1.2807
 ZOT  H11  H   HCH2  0   0.243  -3.9037  -1.0897   1.5518
 ZOT  H12  H   HCH3  0   0.193  -4.5849  -3.5763  -1.0861
 ZOT  H13  H   HCH3  0   0.236  -4.6435  -2.3213  -2.3343
 ZOT  H14  H   HCH3  0   0.237  -3.1005  -2.7925  -1.6504
 ZOT  H15  H   HCH3  0   0.233  -5.7792  -0.3906   0.4596
 ZOT  H16  H   HCH3  0   0.234  -6.1280  -0.9174  -1.1859
 ZOT  H17  H   HCH3  0   0.191  -6.2898  -2.0586   0.1568
 ZOT  H18  H   H     0   0.290   0.1957  -2.6406   0.9099

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
 ZOT  C14  C13  aromatic  1.383  0.020  1.383
 ZOT  C14  C1   aromatic  1.387  0.020  1.387
 ZOT  C13  C12  aromatic  1.391  0.020  1.391
 ZOT  CL1  C1   single    1.731  0.020  1.731
 ZOT  C1   C2   aromatic  1.382  0.020  1.382
 ZOT  S1   C12  single    1.767  0.020  1.767
 ZOT  S1   C11  single    1.769  0.020  1.769
 ZOT  C12  C3   aromatic  1.397  0.020  1.397
 ZOT  C2   C3   aromatic  1.397  0.020  1.397
 ZOT  C15  C11  aromatic  1.391  0.020  1.391
 ZOT  C15  C16  aromatic  1.386  0.020  1.386
 ZOT  C3   C4   single    1.476  0.020  1.476
 ZOT  C11  C10  aromatic  1.399  0.020  1.399
 ZOT  C16  C17  aromatic  1.390  0.020  1.390
 ZOT  C4   C9   double    1.347  0.020  1.347
 ZOT  C4   O1   single    1.343  0.020  1.343
 ZOT  C10  C9   single    1.460  0.020  1.460
 ZOT  C10  C18  aromatic  1.400  0.020  1.400
 ZOT  C17  C18  aromatic  1.384  0.020  1.384
 ZOT  O1   C5   single    1.417  0.020  1.417
 ZOT  C6   C5   single    1.512  0.020  1.512
 ZOT  C6   N1   single    1.448  0.020  1.448
 ZOT  C7   N1   single    1.447  0.020  1.447
 ZOT  N1   C8   single    1.447  0.020  1.447
 ZOT  C13  H1   single    0.930  0.020  1.080
 ZOT  C14  H2   single    0.930  0.020  1.080
 ZOT  C15  H3   single    0.930  0.020  1.080
 ZOT  C16  H4   single    0.930  0.020  1.080
 ZOT  C17  H5   single    0.930  0.020  1.080
 ZOT  C18  H6   single    0.930  0.020  1.080
 ZOT  C2   H7   single    0.930  0.020  1.080
 ZOT  C5   H8   single    0.970  0.020  1.090
 ZOT  C5   H9   single    0.970  0.020  1.090
 ZOT  C6   H10  single    0.970  0.020  1.090
 ZOT  C6   H11  single    0.970  0.020  1.090
 ZOT  C7   H12  single    0.970  0.020  1.090
 ZOT  C7   H13  single    0.970  0.020  1.090
 ZOT  C7   H14  single    0.970  0.020  1.090
 ZOT  C8   H15  single    0.970  0.020  1.090
 ZOT  C8   H16  single    0.970  0.020  1.090
 ZOT  C8   H17  single    0.970  0.020  1.090
 ZOT  C9   H18  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
 ZOT  CL1  C1   C2   119.18  3.000
 ZOT  C2   C1   C14  121.45  3.000
 ZOT  CL1  C1   C14  119.37  3.000
 ZOT  C9   C10  C18  118.33  3.000
 ZOT  C18  C10  C11  117.53  3.000
 ZOT  C9   C10  C11  124.10  3.000
 ZOT  S1   C11  C15  118.88  3.000
 ZOT  C15  C11  C10  121.14  3.000
 ZOT  S1   C11  C10  119.87  3.000
 ZOT  S1   C12  C3   120.85  3.000
 ZOT  C3   C12  C13  120.33  3.000
 ZOT  S1   C12  C13  118.77  3.000
 ZOT  H1   C13  C14  119.62  3.000
 ZOT  H1   C13  C12  119.54  3.000
 ZOT  C14  C13  C12  120.84  3.000
 ZOT  H2   C14  C13  120.44  3.000
 ZOT  H2   C14  C1   120.96  3.000
 ZOT  C13  C14  C1   118.60  3.000
 ZOT  H3   C15  C16  120.30  3.000
 ZOT  H3   C15  C11  119.48  3.000
 ZOT  C16  C15  C11  120.22  3.000
 ZOT  H4   C16  C17  120.51  3.000
 ZOT  H4   C16  C15  119.99  3.000
 ZOT  C17  C16  C15  119.50  3.000
 ZOT  H5   C17  C18  119.71  3.000
 ZOT  H5   C17  C16  120.17  3.000
 ZOT  C18  C17  C16  120.12  3.000
 ZOT  H6   C18  C17  119.58  3.000
 ZOT  H6   C18  C10  118.93  3.000
 ZOT  C17  C18  C10  121.48  3.000
 ZOT  H7   C2   C3   120.23  3.000
 ZOT  H7   C2   C1   119.69  3.000
 ZOT  C3   C2   C1   120.08  3.000
 ZOT  C4   C3   C2   118.19  3.000
 ZOT  C4   C3   C12  123.11  3.000
 ZOT  C2   C3   C12  118.70  3.000
 ZOT  O1   C4   C9   123.97  3.000
 ZOT  O1   C4   C3   110.03  3.000
 ZOT  C9   C4   C3   125.77  3.000
 ZOT  H9   C5   H8   107.17  3.000
 ZOT  H9   C5   O1   110.26  3.000
 ZOT  H8   C5   O1   110.59  3.000
 ZOT  H9   C5   C6   111.77  3.000
 ZOT  H8   C5   C6   108.57  3.000
 ZOT  O1   C5   C6   108.46  3.000
 ZOT  H11  C6   H10  106.34  3.000
 ZOT  H11  C6   N1   108.34  3.000
 ZOT  H10  C6   N1   112.31  3.000
 ZOT  H11  C6   C5   108.41  3.000
 ZOT  H10  C6   C5   106.65  3.000
 ZOT  N1   C6   C5   114.43  3.000
 ZOT  H14  C7   H13  106.96  3.000
 ZOT  H14  C7   H12  107.81  3.000
 ZOT  H13  C7   H12  107.77  3.000
 ZOT  H14  C7   N1   111.29  3.000
 ZOT  H13  C7   N1   109.53  3.000
 ZOT  H12  C7   N1   113.23  3.000
 ZOT  H17  C8   H16  107.60  3.000
 ZOT  H17  C8   H15  107.68  3.000
 ZOT  H16  C8   H15  107.77  3.000
 ZOT  H17  C8   N1   113.34  3.000
 ZOT  H16  C8   N1   110.05  3.000
 ZOT  H15  C8   N1   110.20  3.000
 ZOT  H18  C9   C4   118.09  3.000
 ZOT  H18  C9   C10  113.64  3.000
 ZOT  C4   C9   C10  128.06  3.000
 ZOT  C8   N1   C7   110.82  3.000
 ZOT  C8   N1   C6   110.50  3.000
 ZOT  C7   N1   C6   112.95  3.000
 ZOT  C5   O1   C4   119.73  3.000
 ZOT  C12  S1   C11   99.20  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
 ZOT  CONST_01  C12  C13  C14  C1     0.00   0.0  0
 ZOT  CONST_02  C16  C17  C18  C10    0.00   0.0  0
 ZOT  CONST_03  C17  C16  C15  C11    0.00   0.0  0
 ZOT  CONST_04  C2   C1   C14  C13    0.00   0.0  0
 ZOT  CONST_05  C3   C2   C1   C14    0.00   0.0  0
 ZOT  CONST_06  C18  C17  C16  C15    0.00   0.0  0
 ZOT  CONST_07  CL1  C1   C14  C13  180.00   0.0  0
 ZOT  CONST_08  CL1  C1   C2   C3   180.00   0.0  0
 ZOT  CONST_09  H1   C13  C14  C1   180.00   0.0  0
 ZOT  CONST_10  H5   C17  C18  C10  180.00   0.0  0
 ZOT  CONST_11  H4   C16  C15  C11  180.00   0.0  0
 ZOT  CONST_12  H2   C14  C13  C12  180.00   0.0  0
 ZOT  CONST_13  H7   C2   C1   C14  180.00   0.0  0
 ZOT  CONST_14  H6   C18  C17  C16  180.00   0.0  0
 ZOT  CONST_15  H3   C15  C16  C17  180.00   0.0  0
 ZOT  Var_01    C6   C5   O1   C4   176.53  30.0  3
 ZOT  Var_02    C7   N1   C6   C5    63.97  30.0  3
 ZOT  Var_03    O1   C5   C6   N1    58.19  30.0  3
 ZOT  Var_04    H12  C7   N1   C6    59.00  30.0  3
 ZOT  Var_05    H15  C8   N1   C6    57.48  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
 ZOT  plan-1  C1   0.020
 ZOT  plan-1  C12  0.020
 ZOT  plan-1  C13  0.020
 ZOT  plan-1  C14  0.020
 ZOT  plan-1  C2   0.020
 ZOT  plan-1  C3   0.020
 ZOT  plan-1  C4   0.020
 ZOT  plan-1  S1   0.020
 ZOT  plan-1  CL1  0.020
 ZOT  plan-1  H1   0.020
 ZOT  plan-1  H2   0.020
 ZOT  plan-1  H7   0.020
 ZOT  plan-2  C10  0.020
 ZOT  plan-2  C11  0.020
 ZOT  plan-2  C15  0.020
 ZOT  plan-2  C16  0.020
 ZOT  plan-2  C17  0.020
 ZOT  plan-2  C18  0.020
 ZOT  plan-2  C9   0.020
 ZOT  plan-2  S1   0.020
 ZOT  plan-2  H3   0.020
 ZOT  plan-2  H4   0.020
 ZOT  plan-2  H5   0.020
 ZOT  plan-2  H6   0.020

