# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 18:48:45 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: ~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@@H]2[C@@H](O)CCc3ccc(Cl)cc23
#
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
 71Y  71Y  ~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide  ligand  49  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_71Y
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
 71Y  N1   N   NH1   0  -0.664   0.6910  -0.6738  -0.0421
 71Y  C4   C   CR5   0   0.356  -3.2185  -0.5132   1.3180
 71Y  C5   C   CR5   0  -0.187  -3.8012   0.0787   0.1923
 71Y  C6   C   C     0   0.309  -5.1698   0.5776   0.0698
 71Y  C7   C   CH3   0  -0.795  -6.0441   0.6316   1.2982
 71Y  C8   C   CH3   0  -0.761  -3.7336  -0.8686   2.6693
 71Y  C10  C   CH1   0  -0.140   2.0456  -1.0065  -0.4112
 71Y  C13  C   CH2   0  -0.516   4.7594  -1.6296   0.6589
 71Y  C15  C   CR16  0  -0.309   5.1471   0.8409   0.8122
 71Y  C17  C   CR6   0  -0.045   3.4903   2.4363   0.2076
 71Y  O2   O   OH1   0  -0.667   1.6012  -3.3179  -0.4642
 71Y  C16  C   CR16  0  -0.213   4.7633   2.1637   0.6840
 71Y  C19  C   CR6   0   0.058   3.0138   0.0867   0.0059
 71Y  C18  C   CR16  0  -0.240   2.6202   1.4171  -0.1287
 71Y  C14  C   CR6   0   0.086   4.2934  -0.2096   0.4796
 71Y  O1   O   O     0  -0.481  -0.2073  -0.7739  -2.1198
 71Y  C11  C   CH1   0   0.085   2.4422  -2.3707   0.1455
 71Y  C9   C   C     0   0.537  -0.3458  -0.6516  -0.9100
 71Y  C3   C   CR5   0   0.131  -1.6693  -0.4512  -0.3019
 71Y  C2   C   CR5   0   0.081  -2.8044   0.1102  -0.8387
 71Y  C1   C   CH2   0  -0.500  -2.9361   0.6667  -2.2218
 71Y  C12  C   CH2   0  -0.494   3.9166  -2.6211  -0.1266
 71Y  CL   CL  CL    0  -0.134   2.9786   4.0852   0.0302
 71Y  N    N   NR15  0  -0.687  -1.9519  -0.8077   0.9973
 71Y  O    O   O     0  -0.424  -5.6145   0.9554  -1.0019
 71Y  C    C   CH3   0  -0.664  -3.5238  -0.3437  -3.2042
 71Y  H12  H   HNH1  0   0.399   0.5362  -0.4235   0.9221
 71Y  H7   H   HCH3  0   0.258  -5.5788   1.2133   2.0946
 71Y  H8   H   HCH3  0   0.267  -7.0009   1.0862   1.0494
 71Y  H6   H   HCH3  0   0.260  -6.2307  -0.3669   1.6954
 71Y  H9   H   HCH3  0   0.265  -4.5812  -1.5507   2.6118
 71Y  H10  H   HCH3  0   0.272  -2.9559  -1.3567   3.2550
 71Y  H11  H   HCH3  0   0.264  -4.0578   0.0117   3.2233
 71Y  H13  H   HCH1  0   0.280   2.0721  -1.0751  -1.5024
 71Y  H19  H   HCH2  0   0.261   5.8098  -1.7115   0.3731
 71Y  H18  H   HCH2  0   0.254   4.7204  -1.8811   1.7240
 71Y  H20  H   HCR6  0   0.261   6.1400   0.6152   1.1826
 71Y  H15  H   HOH1  0   0.452   1.7705  -4.1744  -0.0598
 71Y  H21  H   HCR6  0   0.277   5.4424   2.9635   0.9467
 71Y  H22  H   HCR6  0   0.269   1.6307   1.6572  -0.4953
 71Y  H14  H   HCH1  0   0.206   2.2893  -2.3566   1.2367
 71Y  H4   H   HCH2  0   0.234  -3.5628   1.5567  -2.2004
 71Y  H5   H   HCH2  0   0.232  -1.9564   0.9787  -2.5807
 71Y  H16  H   HCH2  0   0.236   4.1140  -2.5274  -1.1992
 71Y  H17  H   HCH2  0   0.252   4.1826  -3.6407   0.1624
 71Y  H    H   HNR5  0   0.414  -1.3384  -1.3273   1.6068
 71Y  H2   H   HCH3  0   0.221  -2.8785  -1.2174  -3.2887
 71Y  H3   H   HCH3  0   0.225  -4.5104  -0.6765  -2.8845
 71Y  H1   H   HCH3  0   0.223  -3.6243   0.0980  -4.1967

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
 71Y  C12  C13  single    1.520  0.020  1.520
 71Y  C12  C11  single    1.520  0.020  1.520
 71Y  O2   C11  single    1.406  0.020  1.406
 71Y  C13  C14  single    1.505  0.020  1.505
 71Y  C11  C10  single    1.526  0.020  1.526
 71Y  C14  C15  aromatic  1.394  0.020  1.394
 71Y  C14  C19  aromatic  1.396  0.020  1.396
 71Y  C10  N1   single    1.443  0.020  1.443
 71Y  C10  C19  single    1.519  0.020  1.519
 71Y  C15  C16  aromatic  1.383  0.020  1.383
 71Y  N1   C9   single    1.352  0.020  1.352
 71Y  C19  C18  aromatic  1.394  0.020  1.394
 71Y  C9   O1   double    1.224  0.020  1.224
 71Y  C9   C3   single    1.470  0.020  1.470
 71Y  N    C3   aromatic  1.377  0.020  1.377
 71Y  N    C4   aromatic  1.339  0.020  1.339
 71Y  C8   C4   single    1.489  0.020  1.489
 71Y  C16  C17  aromatic  1.386  0.020  1.386
 71Y  C3   C2   aromatic  1.375  0.020  1.375
 71Y  C18  C17  aromatic  1.382  0.020  1.382
 71Y  C4   C5   aromatic  1.399  0.020  1.399
 71Y  C17  CL   single    1.736  0.020  1.736
 71Y  C2   C5   aromatic  1.434  0.020  1.434
 71Y  C2   C1   single    1.497  0.020  1.497
 71Y  C5   C6   single    1.462  0.020  1.462
 71Y  C7   C6   single    1.509  0.020  1.509
 71Y  C1   C    single    1.527  0.020  1.527
 71Y  C6   O    double    1.220  0.020  1.220
 71Y  N1   H12  single    0.860  0.020  1.020
 71Y  C7   H7   single    0.970  0.020  1.090
 71Y  C7   H8   single    0.970  0.020  1.090
 71Y  C7   H6   single    0.970  0.020  1.090
 71Y  C8   H9   single    0.970  0.020  1.090
 71Y  C8   H10  single    0.970  0.020  1.090
 71Y  C8   H11  single    0.970  0.020  1.090
 71Y  C10  H13  single    0.970  0.020  1.090
 71Y  C13  H19  single    0.970  0.020  1.090
 71Y  C13  H18  single    0.970  0.020  1.090
 71Y  C15  H20  single    0.930  0.020  1.080
 71Y  O2   H15  single    0.850  0.020  0.980
 71Y  C16  H21  single    0.930  0.020  1.080
 71Y  C18  H22  single    0.930  0.020  1.080
 71Y  C11  H14  single    0.970  0.020  1.090
 71Y  C1   H4   single    0.970  0.020  1.090
 71Y  C1   H5   single    0.970  0.020  1.090
 71Y  C12  H16  single    0.970  0.020  1.090
 71Y  C12  H17  single    0.970  0.020  1.090
 71Y  N    H    single    0.860  0.020  1.020
 71Y  C    H2   single    0.970  0.020  1.090
 71Y  C    H3   single    0.970  0.020  1.090
 71Y  C    H1   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
 71Y  H12  N1   C9   119.47  3.000
 71Y  H12  N1   C10  116.50  3.000
 71Y  C9   N1   C10  124.01  3.000
 71Y  N    C4   C8   119.46  3.000
 71Y  C8   C4   C5   133.40  3.000
 71Y  N    C4   C5   107.11  3.000
 71Y  C2   C5   C6   125.65  3.000
 71Y  C6   C5   C4   127.00  3.000
 71Y  C2   C5   C4   107.35  3.000
 71Y  O    C6   C7   119.52  3.000
 71Y  O    C6   C5   121.37  3.000
 71Y  C7   C6   C5   119.11  3.000
 71Y  H6   C7   H8   108.38  3.000
 71Y  H6   C7   H7   107.18  3.000
 71Y  H8   C7   H7   108.62  3.000
 71Y  H6   C7   C6   111.28  3.000
 71Y  H8   C7   C6   109.78  3.000
 71Y  H7   C7   C6   111.50  3.000
 71Y  H11  C8   H10  107.53  3.000
 71Y  H11  C8   H9   107.53  3.000
 71Y  H10  C8   H9   107.66  3.000
 71Y  H11  C8   C4   111.81  3.000
 71Y  H10  C8   C4   110.36  3.000
 71Y  H9   C8   C4   111.75  3.000
 71Y  H13  C10  C11  107.55  3.000
 71Y  H13  C10  C19  107.68  3.000
 71Y  C11  C10  C19  112.19  3.000
 71Y  H13  C10  N1   107.01  3.000
 71Y  C19  C10  N1   111.24  3.000
 71Y  C11  C10  N1   110.91  3.000
 71Y  H18  C13  H19  105.76  3.000
 71Y  H18  C13  C12  109.46  3.000
 71Y  H19  C13  C12  110.45  3.000
 71Y  H18  C13  C14  108.75  3.000
 71Y  H19  C13  C14  109.72  3.000
 71Y  C12  C13  C14  112.47  3.000
 71Y  H20  C15  C14  119.06  3.000
 71Y  H20  C15  C16  119.02  3.000
 71Y  C14  C15  C16  121.91  3.000
 71Y  CL   C17  C18  119.36  3.000
 71Y  CL   C17  C16  119.52  3.000
 71Y  C18  C17  C16  121.12  3.000
 71Y  H15  O2   C11  108.19  3.000
 71Y  H21  C16  C17  120.97  3.000
 71Y  H21  C16  C15  120.69  3.000
 71Y  C17  C16  C15  118.34  3.000
 71Y  C14  C19  C18  119.61  3.000
 71Y  C18  C19  C10  118.72  3.000
 71Y  C14  C19  C10  121.65  3.000
 71Y  H22  C18  C19  120.18  3.000
 71Y  H22  C18  C17  119.64  3.000
 71Y  C19  C18  C17  120.18  3.000
 71Y  C19  C14  C15  118.83  3.000
 71Y  C19  C14  C13  121.62  3.000
 71Y  C15  C14  C13  119.54  3.000
 71Y  H14  C11  C12  108.30  3.000
 71Y  H14  C11  O2   110.80  3.000
 71Y  C12  C11  O2   113.06  3.000
 71Y  H14  C11  C10  108.28  3.000
 71Y  O2   C11  C10  106.78  3.000
 71Y  C12  C11  C10  109.52  3.000
 71Y  C3   C9   O1   121.62  3.000
 71Y  C3   C9   N1   115.28  3.000
 71Y  O1   C9   N1   123.10  3.000
 71Y  N    C3   C2   107.73  3.000
 71Y  C2   C3   C9   129.58  3.000
 71Y  N    C3   C9   122.67  3.000
 71Y  C1   C2   C3   125.80  3.000
 71Y  C1   C2   C5   127.68  3.000
 71Y  C3   C2   C5   106.50  3.000
 71Y  H5   C1   H4   106.87  3.000
 71Y  H5   C1   C    108.89  3.000
 71Y  H4   C1   C    109.39  3.000
 71Y  H5   C1   C2   109.38  3.000
 71Y  H4   C1   C2   109.66  3.000
 71Y  C    C1   C2   112.49  3.000
 71Y  H17  C12  H16  107.17  3.000
 71Y  H17  C12  C11  110.03  3.000
 71Y  H16  C12  C11  109.65  3.000
 71Y  H17  C12  C13  109.69  3.000
 71Y  H16  C12  C13  110.52  3.000
 71Y  C11  C12  C13  109.75  3.000
 71Y  H    N    C3   125.36  3.000
 71Y  H    N    C4   122.93  3.000
 71Y  C3   N    C4   111.30  3.000
 71Y  H1   C    H3   107.89  3.000
 71Y  H1   C    H2   107.98  3.000
 71Y  H3   C    H2   108.32  3.000
 71Y  H1   C    C1   110.67  3.000
 71Y  H3   C    C1   111.22  3.000
 71Y  H2   C    C1   110.64  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
 71Y  CONST_01  C2   C3   N    C4      0.00   0.0  0
 71Y  CONST_02  C3   C2   C5   C4      0.00   0.0  0
 71Y  CONST_03  C3   N    C4   C5      0.00   0.0  0
 71Y  CONST_04  N    C3   C2   C5      0.00   0.0  0
 71Y  CONST_05  C18  C19  C14  C15     0.00   0.0  0
 71Y  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 71Y  CONST_07  C14  C15  C16  C17     0.00   0.0  0
 71Y  CONST_08  C14  C19  C18  C17     0.00   0.0  0
 71Y  CONST_09  C19  C14  C15  C16     0.00   0.0  0
 71Y  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 71Y  CONST_11  N    C4   C5   C2      0.00   0.0  0
 71Y  CONST_12  C9   C3   N    C4    180.00   0.0  0
 71Y  CONST_13  C1   C2   C5   C4    180.00   0.0  0
 71Y  CONST_14  C9   C3   C2   C5    180.00   0.0  0
 71Y  CONST_15  N    C4   C5   C6    180.00   0.0  0
 71Y  CONST_16  C3   C2   C5   C6    180.00   0.0  0
 71Y  CONST_17  C3   N    C4   C8    180.00   0.0  0
 71Y  CONST_18  C2   C5   C4   C8    180.00   0.0  0
 71Y  CONST_19  CL   C17  C16  C15   180.00   0.0  0
 71Y  CONST_20  CL   C17  C18  C19   180.00   0.0  0
 71Y  CONST_21  N    C3   C2   C1    180.00   0.0  0
 71Y  CONST_22  H    N    C4   C5    180.00   0.0  0
 71Y  CONST_23  H22  C18  C19  C10     0.00   0.0  0
 71Y  CONST_24  H20  C15  C14  C13     0.00   0.0  0
 71Y  CONST_25  H21  C16  C17  C18   180.00   0.0  0
 71Y  CONST_26  C3   C9   N1   C10   180.00   0.0  0
 71Y  CONST_27  O1   C9   N1   C10     0.00   0.0  0
 71Y  CONST_28  H12  N1   C9   C3      0.00   0.0  0
 71Y  Var_01    C12  C13  C14  C15  -162.34  30.0  1
 71Y  Var_02    C11  C12  C13  C14   -49.62  30.0  1
 71Y  Var_03    N    C3   C9   N1    -26.17  30.0  2
 71Y  Var_04    C7   C6   C5   C4      7.73  30.0  2
 71Y  Var_05    C    C1   C2   C5    -85.82  30.0  2
 71Y  Var_06    H9   C8   C4   C5     58.13  30.0  2
 71Y  Var_07    H7   C7   C6   C5     55.80  30.0  3
 71Y  Var_08    H2   C    C1   C2    -61.43  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 71Y  chir_01  C10  C11  N1   C19  negativ
 71Y  chir_02  C11  O2   C10  C12  positiv

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
 71Y  plan-1  C4   0.020
 71Y  plan-1  C5   0.020
 71Y  plan-1  C6   0.020
 71Y  plan-1  C8   0.020
 71Y  plan-1  C9   0.020
 71Y  plan-1  C3   0.020
 71Y  plan-1  C2   0.020
 71Y  plan-1  C1   0.020
 71Y  plan-1  N    0.020
 71Y  plan-1  H    0.020
 71Y  plan-2  C10  0.020
 71Y  plan-2  C13  0.020
 71Y  plan-2  C15  0.020
 71Y  plan-2  C17  0.020
 71Y  plan-2  C16  0.020
 71Y  plan-2  C19  0.020
 71Y  plan-2  C18  0.020
 71Y  plan-2  C14  0.020
 71Y  plan-2  CL   0.020
 71Y  plan-2  H20  0.020
 71Y  plan-2  H21  0.020
 71Y  plan-2  H22  0.020
 71Y  plan-3  N1   0.020
 71Y  plan-3  C10  0.020
 71Y  plan-3  O1   0.020
 71Y  plan-3  C9   0.020
 71Y  plan-3  C3   0.020
 71Y  plan-3  H12  0.020
 71Y  plan-4  C5   0.020
 71Y  plan-4  C6   0.020
 71Y  plan-4  C7   0.020
 71Y  plan-4  O    0.020

