# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 13:45:57 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc(Cl)c2c1[nH]c3c4ccc(O)cc4ccc23
#
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
 18E  18E  7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol  ligand  31  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_18E
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
 18E  C1    C   CR6   0   0.371   4.6450  -0.1937  -0.0461
 18E  O1    O   OH1   0  -0.628   5.9898  -0.1680  -0.0603
 18E  C2    C   CR16  0  -0.333   4.0375  -1.4679  -0.0169
 18E  C3    C   CR16  0  -0.294   2.6750  -1.5784  -0.0012
 18E  C4    C   CR66  0   0.068   1.8532  -0.4323  -0.0141
 18E  C5    C   CR66  0   0.102   2.4603   0.8498  -0.0431
 18E  C6    C   CR16  0  -0.464   3.8669   0.9398  -0.0581
 18E  C7    C   CR56  0   0.320   0.4394  -0.4670  -0.0021
 18E  C8    C   CR56  0   0.044  -0.3416   0.6892  -0.0172
 18E  C9    C   CR16  0  -0.372   0.2883   1.9539  -0.0448
 18E  C10   C   CR16  0  -0.341   1.6507   2.0223  -0.0574
 18E  N11   N   NR15  0  -0.789  -0.3809  -1.5652   0.0228
 18E  C12   C   CR56  0   0.423  -1.6796  -1.1630   0.0239
 18E  C13   C   CR56  0   0.113  -1.7072   0.2456  -0.0007
 18E  C14   C   CR6   0  -0.029  -2.8468  -1.9297   0.0425
 18E  C15   C   CH3   0  -0.741  -2.8213  -3.4239   0.0652
 18E  C16   C   CR16  0  -0.141  -4.0164  -1.1950   0.0360
 18E  N17   N   N     0  -0.402  -4.0809   0.1454   0.0131
 18E  C18   C   CR6   0  -0.019  -2.9708   0.8261  -0.0046
 18E  CL18  CL  CL    0  -0.119  -3.1150   2.5574  -0.0352
 18E  HO1   H   HOH1  0   0.477   6.3086   0.7416  -0.0865
 18E  H2    H   HCR6  0   0.273   4.6605  -2.3530  -0.0069
 18E  H3    H   HCR6  0   0.253   2.2359  -2.5680   0.0210
 18E  H6    H   HCR6  0   0.270   4.3296   1.9210  -0.0814
 18E  H9    H   HCR6  0   0.246  -0.2993   2.8612  -0.0568
 18E  H10   H   HCR6  0   0.253   2.1408   2.9877  -0.0800
 18E  H15   H   HCH3  0   0.254  -2.2852  -3.7985   0.9392
 18E  H15A  H   HCH3  0   0.259  -3.8304  -3.8306   0.0927
 18E  H15B  H   HCH3  0   0.255  -2.3221  -3.8248  -0.8189
 18E  H16   H   HCR6  0   0.266  -4.9704  -1.7108   0.0503
 18E  HN11  H   HNR5  0   0.424  -0.0791  -2.5260   0.0400

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
 18E  O1    C1    single    1.345  0.020  1.345
 18E  C6    C1    aromatic  1.375  0.020  1.375
 18E  C1    C2    aromatic  1.412  0.020  1.412
 18E  O1    HO1   single    0.850  0.020  0.980
 18E  C2    C3    aromatic  1.367  0.020  1.367
 18E  C2    H2    single    0.930  0.020  1.080
 18E  C4    C3    aromatic  1.410  0.020  1.410
 18E  C3    H3    single    0.930  0.020  1.080
 18E  C5    C4    aromatic  1.419  0.020  1.419
 18E  C4    C7    aromatic  1.414  0.020  1.414
 18E  C6    C5    aromatic  1.410  0.020  1.410
 18E  C10   C5    aromatic  1.425  0.020  1.425
 18E  C6    H6    single    0.930  0.020  1.080
 18E  C8    C7    aromatic  1.395  0.020  1.395
 18E  C7    N11   aromatic  1.371  0.020  1.371
 18E  C9    C8    aromatic  1.413  0.020  1.413
 18E  C8    C13   aromatic  1.436  0.020  1.436
 18E  C10   C9    aromatic  1.364  0.020  1.364
 18E  C9    H9    single    0.930  0.020  1.080
 18E  C10   H10   single    0.930  0.020  1.080
 18E  N11   C12   aromatic  1.360  0.020  1.360
 18E  C13   C12   aromatic  1.409  0.020  1.409
 18E  C12   C14   aromatic  1.397  0.020  1.397
 18E  C13   C18   aromatic  1.391  0.020  1.391
 18E  C14   C16   aromatic  1.381  0.020  1.381
 18E  C14   C15   single    1.495  0.020  1.495
 18E  C15   H15   single    0.970  0.020  1.090
 18E  C15   H15A  single    0.970  0.020  1.090
 18E  C15   H15B  single    0.970  0.020  1.090
 18E  N17   C16   aromatic  1.342  0.020  1.342
 18E  C16   H16   single    0.930  0.020  1.080
 18E  C18   N17   aromatic  1.302  0.020  1.302
 18E  CL18  C18   single    1.738  0.020  1.738
 18E  N11   HN11  single    0.860  0.020  1.020

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
 18E  C6    C1   C2    120.04  3.000
 18E  C2    C1   O1    116.60  3.000
 18E  C6    C1   O1    123.36  3.000
 18E  HO1   O1   C1    110.42  3.000
 18E  H2    C2   C3    120.49  3.000
 18E  H2    C2   C1    119.37  3.000
 18E  C3    C2   C1    120.14  3.000
 18E  H3    C3   C4    120.43  3.000
 18E  H3    C3   C2    118.57  3.000
 18E  C4    C3   C2    121.00  3.000
 18E  C7    C4   C5    116.75  3.000
 18E  C7    C4   C3    124.23  3.000
 18E  C5    C4   C3    119.02  3.000
 18E  C10   C5   C6    120.95  3.000
 18E  C10   C5   C4    120.04  3.000
 18E  C6    C5   C4    119.01  3.000
 18E  H6    C6   C5    118.91  3.000
 18E  H6    C6   C1    120.29  3.000
 18E  C5    C6   C1    120.79  3.000
 18E  N11   C7   C8    109.21  3.000
 18E  N11   C7   C4    128.17  3.000
 18E  C8    C7   C4    122.62  3.000
 18E  C13   C8   C9    134.48  3.000
 18E  C13   C8   C7    106.03  3.000
 18E  C9    C8   C7    119.49  3.000
 18E  H9    C9   C10   120.04  3.000
 18E  H9    C9   C8    120.60  3.000
 18E  C10   C9   C8    119.36  3.000
 18E  H10   C10  C9    119.80  3.000
 18E  H10   C10  C5    118.47  3.000
 18E  C9    C10  C5    121.74  3.000
 18E  HN11  N11  C12   124.64  3.000
 18E  HN11  N11  C7    125.81  3.000
 18E  C12   N11  C7    109.55  3.000
 18E  C14   C12  C13   122.18  3.000
 18E  C14   C12  N11   129.49  3.000
 18E  C13   C12  N11   108.33  3.000
 18E  C18   C13  C12   115.80  3.000
 18E  C18   C13  C8    137.32  3.000
 18E  C12   C13  C8    106.88  3.000
 18E  C16   C14  C15   123.11  3.000
 18E  C15   C14  C12   122.33  3.000
 18E  C16   C14  C12   114.56  3.000
 18E  H15B  C15  H15A  107.89  3.000
 18E  H15B  C15  H15   107.33  3.000
 18E  H15A  C15  H15   107.88  3.000
 18E  H15B  C15  C14   111.27  3.000
 18E  H15A  C15  C14   110.98  3.000
 18E  H15   C15  C14   111.32  3.000
 18E  H16   C16  N17   115.65  3.000
 18E  H16   C16  C14   119.46  3.000
 18E  N17   C16  C14   124.89  3.000
 18E  C18   N17  C16   118.76  3.000
 18E  CL18  C18  N17   116.76  3.000
 18E  CL18  C18  C13   119.44  3.000
 18E  N17   C18  C13   123.81  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
 18E  CONST_01  C4    C5   C6   C1     0.00   0.0  0
 18E  CONST_02  C10   C5   C6   C1   180.00   0.0  0
 18E  CONST_03  C4    C3   C2   C1     0.00   0.0  0
 18E  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 18E  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 18E  CONST_06  C7    C4   C3   C2   180.00   0.0  0
 18E  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 18E  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 18E  CONST_09  C10   C5   C4   C3   180.00   0.0  0
 18E  CONST_10  C8    C7   C4   C3   180.00   0.0  0
 18E  CONST_11  N11   C7   C4   C3     0.00   0.0  0
 18E  CONST_12  C9    C10  C5   C4     0.00   0.0  0
 18E  CONST_13  C9    C8   C7   C4     0.00   0.0  0
 18E  CONST_14  C13   C8   C7   C4   180.00   0.0  0
 18E  CONST_15  C12   N11  C7   C4   180.00   0.0  0
 18E  CONST_16  C8    C7   C4   C5     0.00   0.0  0
 18E  CONST_17  N11   C7   C4   C5   180.00   0.0  0
 18E  CONST_18  C8    C9   C10  C5     0.00   0.0  0
 18E  CONST_19  C7    C4   C5   C6   180.00   0.0  0
 18E  CONST_20  C9    C10  C5   C6   180.00   0.0  0
 18E  CONST_21  C10   C5   C4   C7     0.00   0.0  0
 18E  CONST_22  C10   C9   C8   C7     0.00   0.0  0
 18E  CONST_23  C12   C13  C8   C7     0.00   0.0  0
 18E  CONST_24  C18   C13  C8   C7   180.00   0.0  0
 18E  CONST_25  C13   C12  N11  C7     0.00   0.0  0
 18E  CONST_26  C14   C12  N11  C7   180.00   0.0  0
 18E  CONST_27  C12   N11  C7   C8     0.00   0.0  0
 18E  CONST_28  N11   C12  C13  C8     0.00   0.0  0
 18E  CONST_29  C14   C12  C13  C8   180.00   0.0  0
 18E  CONST_30  N17   C18  C13  C8   180.00   0.0  0
 18E  CONST_31  N11   C7   C8   C9   180.00   0.0  0
 18E  CONST_32  C12   C13  C8   C9   180.00   0.0  0
 18E  CONST_33  C18   C13  C8   C9     0.00   0.0  0
 18E  CONST_34  C13   C8   C9   C10  180.00   0.0  0
 18E  CONST_35  C13   C8   C7   N11    0.00   0.0  0
 18E  CONST_36  C18   C13  C12  N11  180.00   0.0  0
 18E  CONST_37  C16   C14  C12  N11  180.00   0.0  0
 18E  CONST_38  N17   C18  C13  C12    0.00   0.0  0
 18E  CONST_39  N17   C16  C14  C12    0.00   0.0  0
 18E  CONST_40  C16   C14  C12  C13    0.00   0.0  0
 18E  CONST_41  C16   N17  C18  C13    0.00   0.0  0
 18E  CONST_42  C18   C13  C12  C14    0.00   0.0  0
 18E  CONST_43  C18   N17  C16  C14    0.00   0.0  0
 18E  CONST_44  C5    C6   C1   O1   180.00   0.0  0
 18E  CONST_45  C3    C2   C1   O1   180.00   0.0  0
 18E  CONST_46  CL18  C18  C13  C8     0.00   0.0  0
 18E  CONST_47  C15   C14  C12  N11    0.00   0.0  0
 18E  CONST_48  CL18  C18  C13  C12  180.00   0.0  0
 18E  CONST_49  C15   C14  C12  C13  180.00   0.0  0
 18E  CONST_50  N17   C16  C14  C15  180.00   0.0  0
 18E  CONST_51  CL18  C18  N17  C16  180.00   0.0  0
 18E  CONST_52  H3    C3   C2   C1   180.00   0.0  0
 18E  CONST_53  H6    C6   C1   C2   180.00   0.0  0
 18E  CONST_54  H2    C2   C3   C4   180.00   0.0  0
 18E  CONST_55  H10   C10  C5   C4   180.00   0.0  0
 18E  CONST_56  HN11  N11  C7   C4     0.00   0.0  0
 18E  CONST_57  H9    C9   C10  C5   180.00   0.0  0
 18E  CONST_58  H16   C16  C14  C12  180.00   0.0  0
 18E  Var_01    H15   C15  C14  C12   58.97  30.0  2

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
 18E  plan-1  C1    0.020
 18E  plan-1  O1    0.020
 18E  plan-1  C2    0.020
 18E  plan-1  C3    0.020
 18E  plan-1  C4    0.020
 18E  plan-1  C5    0.020
 18E  plan-1  C6    0.020
 18E  plan-1  C7    0.020
 18E  plan-1  C8    0.020
 18E  plan-1  C9    0.020
 18E  plan-1  C10   0.020
 18E  plan-1  N11   0.020
 18E  plan-1  C12   0.020
 18E  plan-1  C13   0.020
 18E  plan-1  C14   0.020
 18E  plan-1  C15   0.020
 18E  plan-1  C16   0.020
 18E  plan-1  N17   0.020
 18E  plan-1  C18   0.020
 18E  plan-1  CL18  0.020
 18E  plan-1  H2    0.020
 18E  plan-1  H3    0.020
 18E  plan-1  H6    0.020
 18E  plan-1  H9    0.020
 18E  plan-1  H10   0.020
 18E  plan-1  H16   0.020
 18E  plan-1  HN11  0.020

