# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:34:55 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (3R)-5-methyl-3-{[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]carbamoyl}hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](CC(O)=O)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
#
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
 RSS  RSS  '(3R)-5-methyl-3-{[(10S)-9-oxo-2,3,4,5,6,7,8,9,10,11-decahydro-1,12-(metheno)-1,8-benzodiazacyclotetradecin-10-yl]carbamoyl}hexanoic acid'  ligand  66  32  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RSS
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
 RSS  C1    C  C      0   0.417  -4.1737  -0.8882   2.3004
 RSS  O1    O  O      0  -0.589  -4.1364   0.3322   2.0596
 RSS  O2    O  OC    -1  -0.626  -5.1920  -1.5704   2.5391
 RSS  C2    C  CH2    0  -0.582  -2.8459  -1.6738   2.2606
 RSS  C3    C  CH1    0  -0.372  -1.5853  -0.8030   2.3167
 RSS  C4    C  C      0   0.552  -0.4336  -1.6784   1.8588
 RSS  O3    O  O      0  -0.481   0.0365  -2.5766   2.5394
 RSS  N2    N  NH1    0  -0.669  -0.0118  -1.4298   0.5949
 RSS  C5    C  CH1    0  -0.196   0.8080  -2.3144  -0.1960
 RSS  C6    C  C      0   0.551   2.2786  -1.8865  -0.2962
 RSS  O4    O  O      0  -0.497   3.0435  -2.5174  -1.0131
 RSS  N3    N  NH1    0  -0.636   2.6430  -0.8459   0.4629
 RSS  C7    C  CH2    0  -0.293   4.0055  -0.3986   0.6719
 RSS  C8    C  CH2    0  -0.446   4.2828   1.0527   0.2843
 RSS  C9    C  CH2    0  -0.425   4.2691   1.3450  -1.2177
 RSS  C10   C  CH2    0  -0.423   2.8909   1.6661  -1.7891
 RSS  C11   C  CH2    0  -0.476   2.8803   1.6370  -3.3143
 RSS  C12   C  CH2    0  -0.298   1.4877   1.7095  -3.9344
 RSS  N4    N  NR5    0  -0.525   0.5972   0.7027  -3.3821
 RSS  C13   C  CH2    0  -0.395  -1.3654  -0.2178   3.7129
 RSS  C14   C  CH1    0  -0.224  -0.6299   1.1221   3.7523
 RSS  C15   C  CH3    0  -0.653  -0.4457   1.5738   5.1975
 RSS  C16   C  CH3    0  -0.677   0.7133   1.0938   3.0298
 RSS  C17   C  CH2    0  -0.538   0.1886  -2.4986  -1.5955
 RSS  C18   C  CR5    0  -0.023   0.0281  -1.1933  -2.3052
 RSS  C19   C  CR15   0  -0.065   0.9783  -0.5728  -3.0642
 RSS  C20   C  CR5    0  -0.018  -1.0344  -0.2412  -2.1529
 RSS  C21   C  CR5    0   0.369  -0.6309   0.9358  -2.8251
 RSS  C22   C  C1     0  -0.378  -2.2639  -0.2571  -1.4798
 RSS  C23   C  C1     0  -0.311  -1.4257   2.0824  -2.8360
 RSS  C24   C  C1     0  -0.256  -3.0428   0.8826  -1.4753
 RSS  C25   C  C1     0  -0.281  -2.6258   2.0401  -2.1515
 RSS  H21   H  HCH2   0   0.239  -2.8556  -2.2614   1.3333
 RSS  H22A  H  HCH2   0   0.231  -2.8275  -2.4085   3.0707
 RSS  H3    H  HCH1   0   0.244  -1.7330   0.0123   1.6015
 RSS  HN2   H  HNH1   0   0.409  -0.4483  -0.6619   0.1084
 RSS  H5    H  HCH1   0   0.293   0.8259  -3.2877   0.3025
 RSS  HN3   H  HNH1   0   0.400   1.9304  -0.4203   1.0332
 RSS  H71   H  HCH2   0   0.246   4.6660  -1.0597   0.1128
 RSS  H72   H  HCH2   0   0.250   4.2464  -0.5319   1.7300
 RSS  H81   H  HCH2   0   0.239   5.2733   1.2824   0.6850
 RSS  H82   H  HCH2   0   0.220   3.5925   1.7220   0.8096
 RSS  H91   H  HCH2   0   0.214   4.6883   0.4837  -1.7495
 RSS  H92   H  HCH2   0   0.228   4.9448   2.1792  -1.4258
 RSS  H101  H  HCH2   0   0.222   2.5610   2.6471  -1.4323
 RSS  H102  H  HCH2   0   0.232   2.1717   0.9456  -1.3973
 RSS  H111  H  HCH2   0   0.228   3.3850   0.7318  -3.6636
 RSS  H112  H  HCH2   0   0.248   3.4627   2.4709  -3.7149
 RSS  H121  H  HCH2   0   0.259   1.5536   1.6022  -5.0192
 RSS  H122  H  HCH2   0   0.255   1.0449   2.6849  -3.7345
 RSS  H131  H  HCH2   0   0.212  -0.8350  -0.9482   4.3327
 RSS  H132  H  HCH2   0   0.230  -2.3403  -0.0733   4.1851
 RSS  H14   H  HCH1   0   0.217  -1.2661   1.8565   3.2448
 RSS  H151  H  HCH3   0   0.224   0.0045   2.5666   5.2494
 RSS  H152  H  HCH3   0   0.223  -1.3990   1.6139   5.7280
 RSS  H153  H  HCH3   0   0.213   0.2065   0.8854   5.7408
 RSS  H161  H  HCH3   0   0.219   1.3567   0.2996   3.4180
 RSS  H162  H  HCH3   0   0.206   0.5857   0.9468   1.9553
 RSS  H163  H  HCH3   0   0.240   1.2447   2.0385   3.1546
 RSS  H171  H  HCH2   0   0.266   0.8255  -3.1725  -2.1676
 RSS  H172  H  HCH2   0   0.259  -0.7734  -3.0015  -1.4754
 RSS  H19   H  HCR5   0   0.284   1.9368  -0.9583  -3.3756
 RSS  H22   H  H      0   0.252  -2.5979  -1.1468  -0.9583
 RSS  H23   H  H      0   0.263  -1.1193   2.9824  -3.3541
 RSS  H24   H  H      0   0.246  -3.9771   0.8877  -0.9300
 RSS  H25   H  H      0   0.250  -3.2553   2.9203  -2.1331

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
 RSS  C1   O1    deloc     1.245  0.020  1.245
 RSS  C1   O2    deloc     1.249  0.020  1.249
 RSS  C1   C2    single    1.543  0.020  1.543
 RSS  C2   C3    single    1.533  0.020  1.533
 RSS  C2   H21   single    0.970  0.020  1.090
 RSS  C2   H22A  single    0.970  0.020  1.090
 RSS  C3   C4    single    1.517  0.020  1.517
 RSS  C3   C13   single    1.530  0.020  1.530
 RSS  C3   H3    single    0.970  0.020  1.090
 RSS  C4   O3    double    1.221  0.020  1.221
 RSS  C4   N2    single    1.355  0.020  1.355
 RSS  N2   C5    single    1.442  0.020  1.442
 RSS  N2   HN2   single    0.860  0.020  1.020
 RSS  C5   C6    single    1.535  0.020  1.535
 RSS  C5   C17   single    1.541  0.020  1.541
 RSS  C5   H5    single    0.970  0.020  1.090
 RSS  C6   O4    double    1.224  0.020  1.224
 RSS  C6   N3    single    1.339  0.020  1.339
 RSS  N3   C7    single    1.449  0.020  1.449
 RSS  N3   HN3   single    0.860  0.020  1.020
 RSS  C7   C8    single    1.528  0.020  1.528
 RSS  C7   H71   single    0.970  0.020  1.090
 RSS  C7   H72   single    0.970  0.020  1.090
 RSS  C8   C9    single    1.530  0.020  1.530
 RSS  C8   H81   single    0.970  0.020  1.090
 RSS  C8   H82   single    0.970  0.020  1.090
 RSS  C9   C10   single    1.526  0.020  1.526
 RSS  C9   H91   single    0.970  0.020  1.090
 RSS  C9   H92   single    0.970  0.020  1.090
 RSS  C10  C11   single    1.525  0.020  1.525
 RSS  C10  H101  single    0.970  0.020  1.090
 RSS  C10  H102  single    0.970  0.020  1.090
 RSS  C11  C12   single    1.526  0.020  1.526
 RSS  C11  H111  single    0.970  0.020  1.090
 RSS  C11  H112  single    0.970  0.020  1.090
 RSS  C12  N4    single    1.453  0.020  1.453
 RSS  C12  H121  single    0.970  0.020  1.090
 RSS  C12  H122  single    0.970  0.020  1.090
 RSS  N4   C19   aromatic  1.369  0.020  1.369
 RSS  N4   C21   aromatic  1.368  0.020  1.368
 RSS  C13  C14   single    1.529  0.020  1.529
 RSS  C13  H131  single    0.970  0.020  1.090
 RSS  C13  H132  single    0.970  0.020  1.090
 RSS  C14  C15   single    1.525  0.020  1.525
 RSS  C14  C16   single    1.525  0.020  1.525
 RSS  C14  H14   single    0.970  0.020  1.090
 RSS  C15  H151  single    0.970  0.020  1.090
 RSS  C15  H152  single    0.970  0.020  1.090
 RSS  C15  H153  single    0.970  0.020  1.090
 RSS  C16  H161  single    0.970  0.020  1.090
 RSS  C16  H162  single    0.970  0.020  1.090
 RSS  C16  H163  single    0.970  0.020  1.090
 RSS  C17  C18   single    1.494  0.020  1.494
 RSS  C17  H171  single    0.970  0.020  1.090
 RSS  C17  H172  single    0.970  0.020  1.090
 RSS  C18  C19   aromatic  1.365  0.020  1.365
 RSS  C18  C20   aromatic  1.435  0.020  1.435
 RSS  C19  H19   single    0.930  0.020  1.080
 RSS  C20  C21   aromatic  1.414  0.020  1.414
 RSS  C20  C22   single    1.402  0.020  1.402
 RSS  C21  C23   single    1.395  0.020  1.395
 RSS  C22  C24   aromatic  1.380  0.020  1.380
 RSS  C22  H22   single    0.930  0.020  1.080
 RSS  C23  C25   aromatic  1.382  0.020  1.382
 RSS  C23  H23   single    0.930  0.020  1.080
 RSS  C24  C25   aromatic  1.404  0.020  1.404
 RSS  C24  H24   single    0.930  0.020  1.080
 RSS  C25  H25   single    0.930  0.020  1.080

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
 RSS  C2    C1   O2    115.37  3.000
 RSS  C2    C1   O1    117.93  3.000
 RSS  O2    C1   O1    126.67  3.000
 RSS  H22A  C2   H21   105.44  3.000
 RSS  H22A  C2   C3    109.91  3.000
 RSS  H21   C2   C3    110.01  3.000
 RSS  H22A  C2   C1    109.71  3.000
 RSS  H21   C2   C1    106.66  3.000
 RSS  C3    C2   C1    114.67  3.000
 RSS  H3    C3   C13   109.32  3.000
 RSS  H3    C3   C4    109.57  3.000
 RSS  C13   C3   C4    112.77  3.000
 RSS  H3    C3   C2    106.75  3.000
 RSS  C13   C3   C2    111.65  3.000
 RSS  C4    C3   C2    106.58  3.000
 RSS  N2    C4   O3    122.33  3.000
 RSS  N2    C4   C3    114.32  3.000
 RSS  O3    C4   C3    123.26  3.000
 RSS  HN2   N2   C5    116.65  3.000
 RSS  HN2   N2   C4    117.05  3.000
 RSS  C5    N2   C4    125.15  3.000
 RSS  H5    C5   C17   108.30  3.000
 RSS  H5    C5   C6    105.20  3.000
 RSS  C17   C5   C6    111.04  3.000
 RSS  H5    C5   N2    107.77  3.000
 RSS  C17   C5   N2    110.05  3.000
 RSS  C6    C5   N2    114.17  3.000
 RSS  N3    C6   O4    124.26  3.000
 RSS  N3    C6   C5    116.14  3.000
 RSS  O4    C6   C5    119.57  3.000
 RSS  HN3   N3   C7    116.94  3.000
 RSS  HN3   N3   C6    117.20  3.000
 RSS  C7    N3   C6    125.28  3.000
 RSS  H72   C7   H71   106.81  3.000
 RSS  H72   C7   C8    108.75  3.000
 RSS  H71   C7   C8    109.66  3.000
 RSS  H72   C7   N3    108.00  3.000
 RSS  H71   C7   N3    107.99  3.000
 RSS  C8    C7   N3    115.30  3.000
 RSS  H82   C8   H81   105.48  3.000
 RSS  H82   C8   C9    110.38  3.000
 RSS  H81   C8   C9    109.14  3.000
 RSS  H82   C8   C7    110.14  3.000
 RSS  H81   C8   C7    105.73  3.000
 RSS  C9    C8   C7    115.40  3.000
 RSS  H92   C9   H91   105.72  3.000
 RSS  H92   C9   C10   109.04  3.000
 RSS  H91   C9   C10   109.22  3.000
 RSS  H92   C9   C8    109.09  3.000
 RSS  H91   C9   C8    108.83  3.000
 RSS  C10   C9   C8    114.57  3.000
 RSS  H102  C10  H101  106.03  3.000
 RSS  H102  C10  C11   109.99  3.000
 RSS  H101  C10  C11   109.93  3.000
 RSS  H102  C10  C9    108.78  3.000
 RSS  H101  C10  C9    109.80  3.000
 RSS  C11   C10  C9    112.13  3.000
 RSS  H112  C11  H111  105.57  3.000
 RSS  H112  C11  C12   107.52  3.000
 RSS  H111  C11  C12   109.31  3.000
 RSS  H112  C11  C10   110.37  3.000
 RSS  H111  C11  C10   109.38  3.000
 RSS  C12   C11  C10   114.31  3.000
 RSS  H122  C12  H121  107.14  3.000
 RSS  H122  C12  N4    107.55  3.000
 RSS  H121  C12  N4    110.27  3.000
 RSS  H122  C12  C11   109.80  3.000
 RSS  H121  C12  C11   110.11  3.000
 RSS  N4    C12  C11   111.83  3.000
 RSS  C21   N4   C19   108.31  3.000
 RSS  C21   N4   C12   125.91  3.000
 RSS  C19   N4   C12   124.29  3.000
 RSS  H132  C13  H131  106.01  3.000
 RSS  H132  C13  C14   107.58  3.000
 RSS  H131  C13  C14   109.69  3.000
 RSS  H132  C13  C3    108.46  3.000
 RSS  H131  C13  C3    109.33  3.000
 RSS  C14   C13  C3    115.34  3.000
 RSS  H14   C14  C16   107.70  3.000
 RSS  H14   C14  C15   108.08  3.000
 RSS  C16   C14  C15   110.36  3.000
 RSS  H14   C14  C13   107.22  3.000
 RSS  C16   C14  C13   113.27  3.000
 RSS  C15   C14  C13   110.00  3.000
 RSS  H153  C15  H152  107.62  3.000
 RSS  H153  C15  H151  107.65  3.000
 RSS  H152  C15  H151  107.68  3.000
 RSS  H153  C15  C14   110.88  3.000
 RSS  H152  C15  C14   111.45  3.000
 RSS  H151  C15  C14   111.37  3.000
 RSS  H163  C16  H162  106.62  3.000
 RSS  H163  C16  H161  107.56  3.000
 RSS  H162  C16  H161  108.69  3.000
 RSS  H163  C16  C14   111.01  3.000
 RSS  H162  C16  C14   111.45  3.000
 RSS  H161  C16  C14   111.31  3.000
 RSS  H172  C17  H171  106.73  3.000
 RSS  H172  C17  C18   111.08  3.000
 RSS  H171  C17  C18   110.71  3.000
 RSS  H172  C17  C5    108.01  3.000
 RSS  H171  C17  C5    108.41  3.000
 RSS  C18   C17  C5    111.71  3.000
 RSS  C20   C18  C19   105.83  3.000
 RSS  C20   C18  C17   127.50  3.000
 RSS  C19   C18  C17   125.89  3.000
 RSS  H19   C19  C18   128.05  3.000
 RSS  H19   C19  N4    120.88  3.000
 RSS  C18   C19  N4    111.03  3.000
 RSS  C22   C20  C21   119.21  3.000
 RSS  C22   C20  C18   133.87  3.000
 RSS  C21   C20  C18   106.89  3.000
 RSS  C23   C21  C20   121.68  3.000
 RSS  C23   C21  N4    130.40  3.000
 RSS  C20   C21  N4    107.92  3.000
 RSS  H22   C22  C24   120.14  3.000
 RSS  H22   C22  C20   120.70  3.000
 RSS  C24   C22  C20   119.15  3.000
 RSS  H23   C23  C25   120.54  3.000
 RSS  H23   C23  C21   121.71  3.000
 RSS  C25   C23  C21   117.75  3.000
 RSS  H24   C24  C25   119.69  3.000
 RSS  H24   C24  C22   119.53  3.000
 RSS  C25   C24  C22   120.76  3.000
 RSS  H25   C25  C24   119.31  3.000
 RSS  H25   C25  C23   119.24  3.000
 RSS  C24   C25  C23   121.44  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
 RSS  CONST_01  C20   C18  C19  N4      0.00   0.0  0
 RSS  CONST_02  C18   C20  C21  N4      0.00   0.0  0
 RSS  CONST_03  C22   C20  C21  N4    180.00   0.0  0
 RSS  CONST_04  C25   C23  C21  N4    180.00   0.0  0
 RSS  CONST_05  C21   N4   C19  C18     0.00   0.0  0
 RSS  CONST_06  C23   C21  C20  C18   180.00   0.0  0
 RSS  CONST_07  C24   C22  C20  C18   180.00   0.0  0
 RSS  CONST_08  C20   C21  N4   C19     0.00   0.0  0
 RSS  CONST_09  C23   C21  N4   C19   180.00   0.0  0
 RSS  CONST_10  C21   C20  C18  C19     0.00   0.0  0
 RSS  CONST_11  C22   C20  C18  C19   180.00   0.0  0
 RSS  CONST_12  C25   C23  C21  C20     0.00   0.0  0
 RSS  CONST_13  C25   C24  C22  C20     0.00   0.0  0
 RSS  CONST_14  C24   C22  C20  C21     0.00   0.0  0
 RSS  CONST_15  C24   C25  C23  C21     0.00   0.0  0
 RSS  CONST_16  C23   C21  C20  C22     0.00   0.0  0
 RSS  CONST_17  C23   C25  C24  C22     0.00   0.0  0
 RSS  CONST_18  C7    N3   C6   C5    180.00   0.0  0
 RSS  CONST_19  C7    N3   C6   O4      0.00   0.0  0
 RSS  CONST_20  H19   C19  N4   C12     0.00   0.0  0
 RSS  CONST_21  H23   C23  C21  N4      0.00   0.0  0
 RSS  CONST_22  H22   C22  C20  C18     0.00   0.0  0
 RSS  CONST_23  H24   C24  C22  C20   180.00   0.0  0
 RSS  CONST_24  H25   C25  C23  C21   180.00   0.0  0
 RSS  CONST_25  HN3   N3   C6   C5      0.00   0.0  0
 RSS  CONST_27  C5    N2   C4   O3      0.00   0.0  0
 RSS  CONST_28  HN2   N2   C4   C3      0.00   0.0  0
 RSS  Var_01    C19   C18  C17  C5     86.49  30.0  1
 RSS  Var_02    C8    C7   N3   C6    122.56  30.0  1
 RSS  Var_03    C9    C8   C7   N3    -70.38  30.0  1
 RSS  Var_04    C10   C9   C8   C7     86.70  30.0  1
 RSS  Var_05    C11   C10  C9   C8   -167.08  30.0  1
 RSS  Var_06    C12   C11  C10  C9    169.90  30.0  1
 RSS  Var_07    N4    C12  C11  C10   -52.45  30.0  1
 RSS  Var_08    C19   N4   C12  C11   -38.27  30.0  1
 RSS  Var_09    C3    C2   C1   O1     16.45  30.0  3
 RSS  Var_10    C15   C14  C13  C3   -178.55  30.0  3
 RSS  Var_11    H151  C15  C14  C13  -175.37  30.0  3
 RSS  Var_12    H161  C16  C14  C13   -55.24  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
 RSS  chir_01  C3  C2  C4  C13  positiv
 RSS  chir_02  C5  N2  C6  C17  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
 RSS  plan-1  C12  0.020
 RSS  plan-1  N4   0.020
 RSS  plan-1  C17  0.020
 RSS  plan-1  C18  0.020
 RSS  plan-1  C19  0.020
 RSS  plan-1  C20  0.020
 RSS  plan-1  C21  0.020
 RSS  plan-1  C22  0.020
 RSS  plan-1  C23  0.020
 RSS  plan-1  C24  0.020
 RSS  plan-1  C25  0.020
 RSS  plan-1  H19  0.020
 RSS  plan-1  H22  0.020
 RSS  plan-1  H23  0.020
 RSS  plan-1  H24  0.020
 RSS  plan-1  H25  0.020
 RSS  plan-2  C3   0.020
 RSS  plan-2  C4   0.020
 RSS  plan-2  O3   0.020
 RSS  plan-2  N2   0.020
 RSS  plan-2  C5   0.020
 RSS  plan-2  HN2  0.020
 RSS  plan-3  C5   0.020
 RSS  plan-3  C6   0.020
 RSS  plan-3  O4   0.020
 RSS  plan-3  N3   0.020
 RSS  plan-3  C7   0.020
 RSS  plan-3  HN3  0.020
 RSS  plan-4  C1   0.020
 RSS  plan-4  O1   0.020
 RSS  plan-4  O2   0.020
 RSS  plan-4  C2   0.020

