# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 17:41:07 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(Cl)ccc2C(O)=O
#
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
 755  755  '4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid'  ligand  48  24  .  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_755
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
 755  O1   O   OC    -1  -0.579  -5.1256  -1.9292   0.3965
 755  C7   C   CH3    0  -0.629   4.5689   2.6274  -0.7645
 755  O2   O   O      0  -0.603  -3.0499  -2.6845   0.1841
 755  C6   C   CH3    0  -0.640   2.6546   2.2478   0.7933
 755  C1   C   CH2    0  -0.452   1.9967  -3.6402   1.2627
 755  C5   C   CT     0  -0.248   3.9161   1.6216   0.1800
 755  C4   C   C      0   0.601   3.4932   0.3763  -0.6097
 755  C3   C   CH1    0  -0.099   2.5757  -1.9134  -0.4165
 755  C2   C   CH2    0  -0.452   3.1291  -3.1391   0.3398
 755  CL   CL  CL     0  -0.145  -2.2347   3.9394  -0.8657
 755  C13  C   CR6    0  -0.031  -2.7052   2.2908  -0.5722
 755  C14  C   CR16   0  -0.266  -4.0350   2.0052  -0.3115
 755  C12  C   CR16   0  -0.328  -1.7327   1.3124  -0.6122
 755  C11  C   CR6    0   0.368  -2.0764  -0.0348  -0.3795
 755  C16  C   CR6    0  -0.214  -3.4371  -0.3552  -0.1060
 755  C17  C   C      0   0.442  -3.9127  -1.7686   0.1803
 755  C15  C   CR16   0  -0.292  -4.3655   0.6763  -0.0851
 755  C10  C   CH2    0  -0.243   0.2790  -0.7548  -0.5291
 755  C9   C   CH1    0  -0.277   1.0503  -2.0304  -0.2432
 755  C    C   CH2    0  -0.442   0.9005  -2.5769   1.1759
 755  N    N   NH1    0  -0.640   3.0996  -0.6771   0.1322
 755  O    O   O      0  -0.494   3.4893   0.3533  -1.8329
 755  C8   C   CH3    0  -0.649   4.9116   1.2660   1.2907
 755  H2   H   HCH3   0   0.225   4.8423   3.5233  -0.2047
 755  H3   H   HCH3   0   0.228   5.4786   2.2286  -1.2157
 755  H4   H   HCH3   0   0.231   3.9003   2.9304  -1.5696
 755  H5   H   HCH3   0   0.232   1.9072   2.4652   0.0274
 755  H6   H   HCH3   0   0.229   2.1927   1.5988   1.5390
 755  H7   H   HCH3   0   0.242   2.9089   3.1871   1.2867
 755  H8   H   HCH2   0   0.231   1.6125  -4.5954   0.9005
 755  H9   H   HCH2   0   0.235   2.3362  -3.8043   2.2854
 755  H10  H   HNH1   0   0.403  -1.4996  -1.9246  -0.1993
 755  H11  H   HCH1   0   0.263   2.8522  -1.9333  -1.4690
 755  H12  H   HCH2   0   0.240   4.0282  -2.8706   0.8963
 755  H13  H   HCH2   0   0.247   3.4238  -3.9120  -0.3700
 755  H14  H   HCR6   0   0.259  -4.7845   2.7832  -0.2853
 755  H15  H   HCR6   0   0.271  -0.7108   1.5873  -0.8346
 755  H16  H   HCR6   0   0.249  -5.3970   0.4260   0.1236
 755  H17  H   HCH2   0   0.227   0.5418  -0.3793  -1.5269
 755  H18  H   HCH2   0   0.211   0.5840   0.0221   0.1835
 755  H19  H   HCH1   0   0.245   0.7158  -2.8051  -0.9450
 755  H20  H   HCH2   0   0.240  -0.0930  -2.9776   1.3816
 755  H21  H   HCH2   0   0.217   1.0736  -1.7760   1.9032
 755  H22  H   HNH1   0   0.390   3.1117  -0.5870   1.1356
 755  H23  H   HCH3   0   0.239   5.2575   2.1793   1.7778
 755  H24  H   HCH3   0   0.227   4.4777   0.6396   2.0718
 755  H25  H   HCH3   0   0.239   5.7876   0.7490   0.8952
 755  N1   N   NH1    0  -0.711  -1.1334  -0.9994  -0.4200

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
 755  CL   C13  single    1.739  0.020  1.739
 755  C8   C5   single    1.533  0.020  1.533
 755  C7   C5   single    1.526  0.020  1.526
 755  C6   C5   single    1.536  0.020  1.536
 755  C13  C14  aromatic  1.385  0.020  1.385
 755  C13  C12  aromatic  1.380  0.020  1.380
 755  C5   C4   single    1.534  0.020  1.534
 755  C14  C15  aromatic  1.388  0.020  1.388
 755  C12  C11  aromatic  1.410  0.020  1.410
 755  C4   O    double    1.223  0.020  1.223
 755  C4   N    single    1.347  0.020  1.347
 755  C15  C16  aromatic  1.388  0.020  1.388
 755  C11  C16  aromatic  1.424  0.020  1.424
 755  C11  N1   single    1.350  0.020  1.350
 755  N    C3   single    1.450  0.020  1.450
 755  C16  C17  single    1.519  0.020  1.519
 755  C10  N1   single    1.438  0.020  1.438
 755  C10  C9   single    1.518  0.020  1.518
 755  C3   C9   single    1.540  0.020  1.540
 755  C3   C2   single    1.543  0.020  1.543
 755  C17  O2   deloc     1.258  0.020  1.258
 755  C17  O1   deloc     1.242  0.020  1.242
 755  C9   C    single    1.528  0.020  1.528
 755  C2   C1   single    1.544  0.020  1.544
 755  C    C1   single    1.530  0.020  1.530
 755  C7   H2   single    0.970  0.020  1.090
 755  C7   H3   single    0.970  0.020  1.090
 755  C7   H4   single    0.970  0.020  1.090
 755  C6   H5   single    0.970  0.020  1.090
 755  C6   H6   single    0.970  0.020  1.090
 755  C6   H7   single    0.970  0.020  1.090
 755  C1   H8   single    0.970  0.020  1.090
 755  C1   H9   single    0.970  0.020  1.090
 755  N1   H10  single    0.860  0.020  1.020
 755  C3   H11  single    0.970  0.020  1.090
 755  C2   H12  single    0.970  0.020  1.090
 755  C2   H13  single    0.970  0.020  1.090
 755  C14  H14  single    0.930  0.020  1.080
 755  C12  H15  single    0.930  0.020  1.080
 755  C15  H16  single    0.930  0.020  1.080
 755  C10  H17  single    0.970  0.020  1.090
 755  C10  H18  single    0.970  0.020  1.090
 755  C9   H19  single    0.970  0.020  1.090
 755  C    H20  single    0.970  0.020  1.090
 755  C    H21  single    0.970  0.020  1.090
 755  N    H22  single    0.860  0.020  1.020
 755  C8   H23  single    0.970  0.020  1.090
 755  C8   H24  single    0.970  0.020  1.090
 755  C8   H25  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
 755  H4   C7   H3   107.93  3.000
 755  H4   C7   H2   107.73  3.000
 755  H3   C7   H2   107.65  3.000
 755  H4   C7   C5   112.22  3.000
 755  H3   C7   C5   111.82  3.000
 755  H2   C7   C5   109.31  3.000
 755  H7   C6   H6   107.56  3.000
 755  H7   C6   H5   107.77  3.000
 755  H6   C6   H5   107.94  3.000
 755  H7   C6   C5   109.88  3.000
 755  H6   C6   C5   112.22  3.000
 755  H5   C6   C5   111.30  3.000
 755  H9   C1   H8   106.81  3.000
 755  H9   C1   C    112.40  3.000
 755  H8   C1   C    109.71  3.000
 755  H9   C1   C2   112.41  3.000
 755  H8   C1   C2   110.10  3.000
 755  C    C1   C2   105.43  3.000
 755  C8   C5   C4   111.32  3.000
 755  C4   C5   C6   108.06  3.000
 755  C8   C5   C6   109.79  3.000
 755  C4   C5   C7   109.53  3.000
 755  C6   C5   C7   109.25  3.000
 755  C8   C5   C7   108.87  3.000
 755  O    C4   N    122.34  3.000
 755  N    C4   C5   115.58  3.000
 755  O    C4   C5   122.06  3.000
 755  H11  C3   N    106.83  3.000
 755  H11  C3   C9   111.05  3.000
 755  N    C3   C9   112.34  3.000
 755  H11  C3   C2   111.61  3.000
 755  C9   C3   C2   103.88  3.000
 755  N    C3   C2   111.23  3.000
 755  H13  C2   H12  106.49  3.000
 755  H13  C2   C3   109.95  3.000
 755  H12  C2   C3   110.49  3.000
 755  H13  C2   C1   110.94  3.000
 755  H12  C2   C1   112.29  3.000
 755  C3   C2   C1   106.72  3.000
 755  C12  C13  C14  122.41  3.000
 755  C12  C13  CL   118.45  3.000
 755  C14  C13  CL   119.14  3.000
 755  H14  C14  C15  121.35  3.000
 755  H14  C14  C13  121.47  3.000
 755  C15  C14  C13  117.18  3.000
 755  H15  C12  C11  120.49  3.000
 755  H15  C12  C13  119.45  3.000
 755  C11  C12  C13  120.06  3.000
 755  C16  C11  C12  118.66  3.000
 755  C16  C11  N1   120.83  3.000
 755  C12  C11  N1   120.51  3.000
 755  C15  C16  C17  118.64  3.000
 755  C17  C16  C11  123.01  3.000
 755  C15  C16  C11  118.34  3.000
 755  C16  C17  O2   117.60  3.000
 755  O2   C17  O1   125.08  3.000
 755  C16  C17  O1   117.32  3.000
 755  H16  C15  C16  117.96  3.000
 755  H16  C15  C14  118.69  3.000
 755  C16  C15  C14  123.36  3.000
 755  H18  C10  H17  106.35  3.000
 755  H18  C10  C9   109.35  3.000
 755  H17  C10  C9   109.69  3.000
 755  H18  C10  N1   110.13  3.000
 755  H17  C10  N1   111.24  3.000
 755  C9   C10  N1   110.00  3.000
 755  H19  C9   C    108.15  3.000
 755  H19  C9   C10  108.54  3.000
 755  C    C9   C10  115.20  3.000
 755  H19  C9   C3   106.48  3.000
 755  C    C9   C3   103.23  3.000
 755  C10  C9   C3   114.73  3.000
 755  H21  C    H20  106.69  3.000
 755  H21  C    C9   109.85  3.000
 755  H20  C    C9   113.32  3.000
 755  H21  C    C1   110.93  3.000
 755  H20  C    C1   112.75  3.000
 755  C9   C    C1   103.36  3.000
 755  H22  N    C3   117.21  3.000
 755  H22  N    C4   118.36  3.000
 755  C3   N    C4   124.31  3.000
 755  H25  C8   H24  107.85  3.000
 755  H25  C8   H23  107.68  3.000
 755  H24  C8   H23  106.67  3.000
 755  H25  C8   C5   111.63  3.000
 755  H24  C8   C5   113.17  3.000
 755  H23  C8   C5   109.57  3.000
 755  H10  N1   C10  121.59  3.000
 755  H10  N1   C11  113.03  3.000
 755  C10  N1   C11  124.55  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
 755  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 755  CONST_02  C16  C11  C12  C13    0.00   0.0  0
 755  CONST_03  C11  C12  C13  C14    0.00   0.0  0
 755  CONST_04  C11  C16  C15  C14    0.00   0.0  0
 755  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 755  CONST_06  C15  C16  C11  C12    0.00   0.0  0
 755  CONST_07  C13  C12  C11  N1   180.00   0.0  0
 755  CONST_08  C15  C16  C11  N1   180.00   0.0  0
 755  CONST_09  C15  C14  C13  CL   180.00   0.0  0
 755  CONST_10  C11  C12  C13  CL   180.00   0.0  0
 755  CONST_11  C17  C16  C15  C14  180.00   0.0  0
 755  CONST_12  C17  C16  C11  C12  180.00   0.0  0
 755  CONST_13  H16  C15  C14  C13  180.00   0.0  0
 755  CONST_14  H15  C12  C13  C14  180.00   0.0  0
 755  CONST_15  H14  C14  C13  C12  180.00   0.0  0
 755  CONST_16  C10  N1   C11  C12    0.00   0.0  0
 755  CONST_17  C10  N1   C11  C16  180.00   0.0  0
 755  CONST_18  H10  N1   C11  C12  180.00   0.0  0
 755  CONST_19  C3   N    C4   C5   180.00   0.0  0
 755  CONST_20  O    C4   N    C3     0.00   0.0  0
 755  CONST_21  H22  N    C4   C5     0.00   0.0  0
 755  Var_01    C    C1   C2   C3    -8.27  30.0  1
 755  Var_02    C9   C    C1   C2    30.95  30.0  1
 755  Var_03    C15  C16  C17  O1     1.27  30.0  2
 755  Var_04    C9   C10  N1   C11  167.69  30.0  2
 755  Var_05    O    C4   C5   C7   -11.61  30.0  3
 755  Var_06    H23  C8   C5   C7    54.39  30.0  3
 755  Var_07    H5   C6   C5   C7    63.51  30.0  3
 755  Var_08    H2   C7   C5   C6    60.21  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
 755  chir_01  C3  N  C9  C2   positiv
 755  chir_02  C9  C  C3  C10  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
 755  plan-1  CL   0.020
 755  plan-1  C13  0.020
 755  plan-1  C14  0.020
 755  plan-1  C12  0.020
 755  plan-1  C11  0.020
 755  plan-1  C16  0.020
 755  plan-1  C17  0.020
 755  plan-1  C15  0.020
 755  plan-1  H14  0.020
 755  plan-1  H15  0.020
 755  plan-1  H16  0.020
 755  plan-1  N1   0.020
 755  plan-2  C11  0.020
 755  plan-2  C10  0.020
 755  plan-2  H10  0.020
 755  plan-2  N1   0.020
 755  plan-3  C5   0.020
 755  plan-3  C4   0.020
 755  plan-3  C3   0.020
 755  plan-3  N    0.020
 755  plan-3  O    0.020
 755  plan-3  H22  0.020
 755  plan-4  O1   0.020
 755  plan-4  O2   0.020
 755  plan-4  C16  0.020
 755  plan-4  C17  0.020

