# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 05:34:57 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cc1C(N)=O)C(=O)c2cccc(Cl)c2Cl
#
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
 7XX  7XX  4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide  ligand  29  19  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7XX
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
 7XX  C1   C   CR16  0  -0.243  -2.9448  -0.8395  -2.1861
 7XX  C2   C   CR16  0  -0.285  -1.8155  -1.4798  -1.7005
 7XX  C3   C   CR16  0  -0.223  -3.5951   0.1092  -1.4139
 7XX  C4   C   CR15  0  -0.408   1.3710   0.1742  -0.3915
 7XX  C5   C   CR15  0  -0.001   2.3694  -1.6351   0.4845
 7XX  C6   C   CR6   0   0.018  -1.3195  -1.1660  -0.4420
 7XX  C7   C   CR5   0  -0.081   1.1433  -1.1477   0.0535
 7XX  C8   C   CR6   0   0.014  -3.1114   0.4176  -0.1516
 7XX  C9   C   CR6   0  -0.040  -1.9736  -0.2183   0.3348
 7XX  C10  C   CR5   0   0.251   2.7060   0.4421  -0.2167
 7XX  C11  C   C     0   0.312  -0.1003  -1.8882   0.0621
 7XX  C12  C   C     0   0.470   3.4454   1.6918  -0.4765
 7XX  N14  N   NR5   0  -0.463   3.2949  -0.6824   0.3289
 7XX  N15  N   NH2   0  -0.817   2.8266   2.5517  -1.3013
 7XX  O16  O   O     0  -0.381  -0.1896  -3.0506   0.4051
 7XX  O17  O   O     0  -0.480   4.5285   1.9290   0.0427
 7XX  CL1  CL  CL    0  -0.090  -3.9312   1.5886   0.8075
 7XX  CL2  CL  CL    0  -0.080  -1.3775   0.1483   1.9090
 7XX  H1   H   HCR6  0   0.280  -3.3238  -1.0788  -3.1700
 7XX  H2   H   HCR6  0   0.279  -1.3086  -2.2191  -2.3068
 7XX  H3   H   HCR6  0   0.293  -4.4782   0.6103  -1.7859
 7XX  H4   H   HCR5  0   0.270   0.6287   0.8535  -0.7819
 7XX  H5   H   HCR5  0   0.308   2.6274  -2.6024   0.8850
 7XX  H6   H   HCH3  0   0.265   4.9855  -0.2379   1.4983
 7XX  H7   H   HCH3  0   0.259   4.8301  -1.9132   0.9514
 7XX  H8   H   HCH3  0   0.263   5.3300  -0.6586  -0.1864
 7XX  H9   H   HNH2  0   0.412   1.9970   2.3124  -1.8148
 7XX  H10  H   HNH2  0   0.407   3.2531   3.4405  -1.5049
 7XX  C13  C   CH3   0  -0.509   4.6948  -0.8737   0.6678

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
 7XX  C13  N14  single    1.453  0.020  1.453
 7XX  O17  C12  double    1.224  0.020  1.224
 7XX  N14  C10  aromatic  1.382  0.020  1.382
 7XX  N14  C5   aromatic  1.337  0.020  1.337
 7XX  C12  C10  single    1.475  0.020  1.475
 7XX  C12  N15  single    1.343  0.020  1.343
 7XX  C10  C4   aromatic  1.373  0.020  1.373
 7XX  C5   C7   aromatic  1.388  0.020  1.388
 7XX  C4   C7   aromatic  1.413  0.020  1.413
 7XX  C7   C11  single    1.447  0.020  1.447
 7XX  O16  C11  double    1.215  0.020  1.215
 7XX  C11  C6   single    1.504  0.020  1.504
 7XX  C2   C6   aromatic  1.389  0.020  1.389
 7XX  C2   C1   aromatic  1.386  0.020  1.386
 7XX  C6   C9   aromatic  1.389  0.020  1.389
 7XX  C1   C3   aromatic  1.385  0.020  1.385
 7XX  C9   CL2  single    1.723  0.020  1.723
 7XX  C9   C8   aromatic  1.391  0.020  1.391
 7XX  C3   C8   aromatic  1.387  0.020  1.387
 7XX  C8   CL1  single    1.721  0.020  1.721
 7XX  C1   H1   single    0.930  0.020  1.080
 7XX  C2   H2   single    0.930  0.020  1.080
 7XX  C3   H3   single    0.930  0.020  1.080
 7XX  C4   H4   single    0.930  0.020  1.080
 7XX  C5   H5   single    0.930  0.020  1.080
 7XX  C13  H6   single    0.970  0.020  1.090
 7XX  C13  H7   single    0.970  0.020  1.090
 7XX  C13  H8   single    0.970  0.020  1.090
 7XX  N15  H9   single    0.860  0.020  1.020
 7XX  N15  H10  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
 7XX  H1   C1   C3   119.62  3.000
 7XX  H1   C1   C2   120.15  3.000
 7XX  C3   C1   C2   120.23  3.000
 7XX  H2   C2   C6   119.66  3.000
 7XX  H2   C2   C1   120.06  3.000
 7XX  C6   C2   C1   120.27  3.000
 7XX  H3   C3   C8   119.67  3.000
 7XX  H3   C3   C1   120.59  3.000
 7XX  C8   C3   C1   119.73  3.000
 7XX  H4   C4   C10  126.30  3.000
 7XX  H4   C4   C7   126.29  3.000
 7XX  C10  C4   C7   107.41  3.000
 7XX  H5   C5   N14  121.12  3.000
 7XX  H5   C5   C7   129.91  3.000
 7XX  N14  C5   C7   108.97  3.000
 7XX  C11  C6   C9   121.46  3.000
 7XX  C9   C6   C2   119.53  3.000
 7XX  C11  C6   C2   119.00  3.000
 7XX  C11  C7   C5   125.28  3.000
 7XX  C11  C7   C4   128.23  3.000
 7XX  C5   C7   C4   106.49  3.000
 7XX  CL1  C8   C9   120.37  3.000
 7XX  CL1  C8   C3   119.50  3.000
 7XX  C9   C8   C3   120.13  3.000
 7XX  CL2  C9   C8   120.34  3.000
 7XX  C8   C9   C6   120.10  3.000
 7XX  CL2  C9   C6   119.55  3.000
 7XX  N14  C10  C12  123.05  3.000
 7XX  C12  C10  C4   129.08  3.000
 7XX  N14  C10  C4   107.81  3.000
 7XX  O16  C11  C7   123.65  3.000
 7XX  O16  C11  C6   119.62  3.000
 7XX  C7   C11  C6   116.67  3.000
 7XX  O17  C12  N15  122.97  3.000
 7XX  N15  C12  C10  114.82  3.000
 7XX  O17  C12  C10  122.20  3.000
 7XX  C13  N14  C10  127.58  3.000
 7XX  C10  N14  C5   109.32  3.000
 7XX  C13  N14  C5   123.08  3.000
 7XX  H10  N15  H9   117.18  3.000
 7XX  H10  N15  C12  119.63  3.000
 7XX  H9   N15  C12  122.83  3.000
 7XX  H8   C13  H7   108.79  3.000
 7XX  H8   C13  H6   109.21  3.000
 7XX  H7   C13  H6   109.12  3.000
 7XX  H8   C13  N14  110.73  3.000
 7XX  H7   C13  N14  107.88  3.000
 7XX  H6   C13  N14  111.06  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
 7XX  CONST_01  C9   C6   C2   C1      0.00   0.0  0
 7XX  CONST_02  C9   C8   C3   C1      0.00   0.0  0
 7XX  CONST_03  C8   C9   C6   C2      0.00   0.0  0
 7XX  CONST_04  C8   C3   C1   C2      0.00   0.0  0
 7XX  CONST_05  C6   C2   C1   C3      0.00   0.0  0
 7XX  CONST_06  C6   C9   C8   C3      0.00   0.0  0
 7XX  CONST_07  C5   N14  C10  C4      0.00   0.0  0
 7XX  CONST_08  N14  C5   C7   C4      0.00   0.0  0
 7XX  CONST_09  C10  C4   C7   C5      0.00   0.0  0
 7XX  CONST_10  C10  N14  C5   C7      0.00   0.0  0
 7XX  CONST_11  N14  C10  C4   C7      0.00   0.0  0
 7XX  CONST_12  C11  C6   C2   C1    180.00   0.0  0
 7XX  CONST_13  CL1  C8   C3   C1    180.00   0.0  0
 7XX  CONST_14  CL2  C9   C6   C2    180.00   0.0  0
 7XX  CONST_15  CL2  C9   C8   C3    180.00   0.0  0
 7XX  CONST_16  C13  N14  C10  C4    180.00   0.0  0
 7XX  CONST_17  C12  C10  N14  C5    180.00   0.0  0
 7XX  CONST_18  CL1  C8   C9   C6    180.00   0.0  0
 7XX  CONST_19  C13  N14  C5   C7    180.00   0.0  0
 7XX  CONST_20  C12  C10  C4   C7    180.00   0.0  0
 7XX  CONST_21  C11  C6   C9   C8    180.00   0.0  0
 7XX  CONST_22  C11  C7   C4   C10   180.00   0.0  0
 7XX  CONST_23  N14  C5   C7   C11   180.00   0.0  0
 7XX  CONST_24  H3   C3   C1   C2    180.00   0.0  0
 7XX  CONST_25  H2   C2   C1   C3    180.00   0.0  0
 7XX  CONST_26  H5   C5   C7   C4    180.00   0.0  0
 7XX  CONST_27  H4   C4   C7   C5    180.00   0.0  0
 7XX  CONST_28  H1   C1   C2   C6    180.00   0.0  0
 7XX  CONST_29  H9   N15  C12  C10     0.00   0.0  0
 7XX  CONST_30  H10  N15  C12  C10   180.00   0.0  0
 7XX  Var_01    C7   C11  C6   C2    104.79  30.0  2
 7XX  Var_02    C6   C11  C7   C4     -1.12  30.0  2
 7XX  Var_03    O17  C12  C10  C4    159.73  30.0  2
 7XX  Var_04    H6   C13  N14  C5   -113.95  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
 7XX  plan-1  C4   0.020
 7XX  plan-1  C5   0.020
 7XX  plan-1  C7   0.020
 7XX  plan-1  C10  0.020
 7XX  plan-1  C11  0.020
 7XX  plan-1  C12  0.020
 7XX  plan-1  N14  0.020
 7XX  plan-1  H4   0.020
 7XX  plan-1  H5   0.020
 7XX  plan-1  C13  0.020
 7XX  plan-2  C1   0.020
 7XX  plan-2  C2   0.020
 7XX  plan-2  C3   0.020
 7XX  plan-2  C6   0.020
 7XX  plan-2  C8   0.020
 7XX  plan-2  C9   0.020
 7XX  plan-2  C11  0.020
 7XX  plan-2  CL1  0.020
 7XX  plan-2  CL2  0.020
 7XX  plan-2  H1   0.020
 7XX  plan-2  H2   0.020
 7XX  plan-2  H3   0.020
 7XX  plan-3  C10  0.020
 7XX  plan-3  C12  0.020
 7XX  plan-3  N15  0.020
 7XX  plan-3  O17  0.020
 7XX  plan-3  H9   0.020
 7XX  plan-3  H10  0.020
 7XX  plan-4  C6   0.020
 7XX  plan-4  C7   0.020
 7XX  plan-4  C11  0.020
 7XX  plan-4  O16  0.020

