# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 13:49:22 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc2c1[nH]c3C=CC=CC(=O)c23
#
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
 MLW  MLW  4-chloranyl-5~{H}-cyclohepta[b]indol-10-one  ligand  24  16  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MLW
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
 MLW  C4   C   CR5   0  -0.175   1.0954   0.3867   0.0097
 MLW  C5   C   C     0   0.345   2.2884   1.2050   0.0061
 MLW  C6   C   C1    0  -0.367   3.6224   0.6103   0.0017
 MLW  C7   C   CR56  0   0.113  -0.2420   0.9122   0.0121
 MLW  C8   C   CR16  0  -0.350  -0.7943   2.2001   0.0119
 MLW  C9   C   CR16  0  -0.263  -2.1681   2.3316   0.0161
 MLW  C10  C   CR16  0  -0.257  -3.0181   1.2159   0.0203
 MLW  C11  C   CR6   0  -0.127  -2.4873  -0.0548   0.0203
 MLW  C12  C   CR56  0   0.455  -1.1043  -0.2000   0.0162
 MLW  O    O   O     0  -0.470   2.1972   2.4341   0.0058
 MLW  C    C   C1    0  -0.241   4.0339  -0.6781   0.0020
 MLW  C1   C   C1    0  -0.263   3.2871  -1.8954   0.0084
 MLW  C2   C   C1    0  -0.328   1.9444  -2.0483   0.0127
 MLW  C3   C   CR5   0   0.443   0.9767  -1.0081   0.0123
 MLW  N    N   NR15  0  -0.761  -0.3467  -1.3283   0.0162
 MLW  CL   CL  CL    0  -0.113  -3.4900  -1.4625   0.0255
 MLW  H1   H   H     0   0.270   4.4069   1.3590  -0.0029
 MLW  H2   H   HCR6  0   0.262  -0.1601   3.0726   0.0087
 MLW  H3   H   HCR6  0   0.265  -2.6112   3.3186   0.0166
 MLW  H4   H   HCR6  0   0.282  -4.0910   1.3520   0.0237
 MLW  H5   H   H     0   0.282   5.1085  -0.8178  -0.0034
 MLW  H6   H   H     0   0.284   3.8781  -2.8019   0.0108
 MLW  H7   H   H     0   0.294   1.5556  -3.0601   0.0174
 MLW  H8   H   HNR5  0   0.421  -0.7054  -2.2712   0.0177

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
 MLW  C1   C    single    1.428  0.020  1.428
 MLW  C1   C2   double    1.351  0.020  1.351
 MLW  C    C6   double    1.353  0.020  1.353
 MLW  C2   C3   single    1.421  0.020  1.421
 MLW  C6   C5   single    1.461  0.020  1.461
 MLW  C3   N    aromatic  1.362  0.020  1.362
 MLW  C3   C4   aromatic  1.400  0.020  1.400
 MLW  N    C12  aromatic  1.359  0.020  1.359
 MLW  C5   C4   single    1.447  0.020  1.447
 MLW  C5   O    double    1.233  0.020  1.233
 MLW  C4   C7   aromatic  1.437  0.020  1.437
 MLW  C12  C7   aromatic  1.407  0.020  1.407
 MLW  C12  C11  aromatic  1.391  0.020  1.391
 MLW  C7   C8   aromatic  1.401  0.020  1.401
 MLW  CL   C11  single    1.728  0.020  1.728
 MLW  C11  C10  aromatic  1.377  0.020  1.377
 MLW  C8   C9   aromatic  1.380  0.020  1.380
 MLW  C10  C9   aromatic  1.403  0.020  1.403
 MLW  C6   H1   single    0.930  0.020  1.080
 MLW  C8   H2   single    0.930  0.020  1.080
 MLW  C9   H3   single    0.930  0.020  1.080
 MLW  C10  H4   single    0.930  0.020  1.080
 MLW  C    H5   single    0.930  0.020  1.080
 MLW  C1   H6   single    0.930  0.020  1.080
 MLW  C2   H7   single    0.930  0.020  1.080
 MLW  N    H8   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
 MLW  C3   C4   C7   106.59  3.000
 MLW  C7   C4   C5   124.10  3.000
 MLW  C3   C4   C5   129.31  3.000
 MLW  O    C5   C6   118.27  3.000
 MLW  O    C5   C4   120.21  3.000
 MLW  C6   C5   C4   121.53  3.000
 MLW  H1   C6   C    115.95  3.000
 MLW  H1   C6   C5   112.32  3.000
 MLW  C    C6   C5   131.74  3.000
 MLW  C12  C7   C8   119.00  3.000
 MLW  C8   C7   C4   134.66  3.000
 MLW  C12  C7   C4   106.33  3.000
 MLW  H2   C8   C9   120.54  3.000
 MLW  H2   C8   C7   120.78  3.000
 MLW  C9   C8   C7   118.68  3.000
 MLW  H3   C9   C10  118.52  3.000
 MLW  H3   C9   C8   119.64  3.000
 MLW  C10  C9   C8   121.84  3.000
 MLW  H4   C10  C11  119.90  3.000
 MLW  H4   C10  C9   120.07  3.000
 MLW  C11  C10  C9   120.03  3.000
 MLW  CL   C11  C12  119.47  3.000
 MLW  CL   C11  C10  121.87  3.000
 MLW  C12  C11  C10  118.67  3.000
 MLW  N    C12  C11  129.87  3.000
 MLW  C11  C12  C7   121.79  3.000
 MLW  N    C12  C7   108.34  3.000
 MLW  H5   C    C1   114.12  3.000
 MLW  H5   C    C6   115.13  3.000
 MLW  C1   C    C6   130.76  3.000
 MLW  H6   C1   C2   116.60  3.000
 MLW  H6   C1   C    115.37  3.000
 MLW  C2   C1   C    128.03  3.000
 MLW  H7   C2   C3   116.05  3.000
 MLW  H7   C2   C1   117.52  3.000
 MLW  C3   C2   C1   126.43  3.000
 MLW  N    C3   C2   119.33  3.000
 MLW  N    C3   C4   108.47  3.000
 MLW  C2   C3   C4   132.20  3.000
 MLW  H8   N    C3   124.43  3.000
 MLW  H8   N    C12  125.29  3.000
 MLW  C3   N    C12  110.27  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
 MLW  CONST_01  N    C12  C7   C4     0.00  0.0  0
 MLW  CONST_02  C11  C12  C7   C4   180.00  0.0  0
 MLW  CONST_03  C9   C8   C7   C4   180.00  0.0  0
 MLW  CONST_04  C3   N    C12  C7     0.00  0.0  0
 MLW  CONST_05  C10  C11  C12  C7     0.00  0.0  0
 MLW  CONST_06  C10  C9   C8   C7     0.00  0.0  0
 MLW  CONST_07  N    C12  C7   C8   180.00  0.0  0
 MLW  CONST_08  C11  C12  C7   C8     0.00  0.0  0
 MLW  CONST_09  C11  C10  C9   C8     0.00  0.0  0
 MLW  CONST_10  C12  C7   C8   C9     0.00  0.0  0
 MLW  CONST_11  C12  C11  C10  C9     0.00  0.0  0
 MLW  CONST_12  N    C12  C11  C10  180.00  0.0  0
 MLW  CONST_13  C3   N    C12  C11  180.00  0.0  0
 MLW  CONST_14  CL   C11  C12  C7   180.00  0.0  0
 MLW  CONST_15  CL   C11  C10  C9   180.00  0.0  0
 MLW  CONST_16  CL   C11  C12  N      0.00  0.0  0
 MLW  CONST_17  H2   C8   C7   C4     0.00  0.0  0
 MLW  CONST_18  H8   N    C12  C7   180.00  0.0  0
 MLW  CONST_19  H3   C9   C8   C7   180.00  0.0  0
 MLW  CONST_20  H4   C10  C9   C8   180.00  0.0  0

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
 MLW  plan-1  C4   0.020
 MLW  plan-1  C5   0.020
 MLW  plan-1  C6   0.020
 MLW  plan-1  O    0.020
 MLW  plan-2  C4   0.020
 MLW  plan-2  C5   0.020
 MLW  plan-2  C7   0.020
 MLW  plan-2  C8   0.020
 MLW  plan-2  C9   0.020
 MLW  plan-2  C10  0.020
 MLW  plan-2  C11  0.020
 MLW  plan-2  C12  0.020
 MLW  plan-2  C2   0.020
 MLW  plan-2  C3   0.020
 MLW  plan-2  N    0.020
 MLW  plan-2  CL   0.020
 MLW  plan-2  H2   0.020
 MLW  plan-2  H3   0.020
 MLW  plan-2  H4   0.020
 MLW  plan-2  H8   0.020

