# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:41:26 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: (4-{4-[(tert-butoxycarbonyl)amino]-2,2-bis(ethoxycarbonyl)butyl}phenyl)sulfamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(N[S](O)(=O)=O)cc1)C(=O)OCC
#
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
 3UN  3UN  '(4-{4-[(tert-butoxycarbonyl)amino]-2,2-bis(ethoxycarbonyl)butyl}phenyl)sulfamic acid'  ligand  65  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3UN
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
 3UN  N     N  NC1   0  -0.866   5.7864  -0.9059  -0.2154
 3UN  O48   O  O     0  -0.426   0.9115   1.3275   1.7615
 3UN  C36   C  C     0   0.671   0.0732   1.3971   0.9026
 3UN  O49   O  O2    0  -0.453  -0.2774   2.5245   0.3076
 3UN  C51   C  CH2   0  -0.187   0.3817   3.7365   0.7136
 3UN  C54   C  CH3   0  -0.689  -0.2170   4.8715  -0.0791
 3UN  C11   C  CT    0  -0.404  -0.6351   0.1995   0.2810
 3UN  C15   C  CH2   0  -0.426  -2.0866   0.5065  -0.1525
 3UN  C44   C  CH2   0  -0.296  -3.0184   1.0183   0.9456
 3UN  N39   N  NH1   0  -0.654  -4.3493   1.2617   0.4454
 3UN  C37   C  C     0   0.757  -5.2572   0.2714   0.3160
 3UN  O38   O  O     0  -0.516  -5.0769  -0.8681   0.6966
 3UN  O19   O  O2    0  -0.505  -6.3630   0.7340  -0.2680
 3UN  C20   C  CT    0   0.191  -7.5391  -0.0883  -0.4836
 3UN  C23   C  CH3   0  -0.670  -8.1254  -0.5587   0.8425
 3UN  C22   C  CH3   0  -0.660  -8.5083   0.8667  -1.1694
 3UN  C21   C  CH3   0  -0.670  -7.2330  -1.2600  -1.4101
 3UN  C14   C  C     0   0.671  -0.7085  -0.9303   1.3034
 3UN  O47   O  O2    0  -0.451  -0.7970  -2.1098   0.7178
 3UN  C50   C  CH2   0  -0.189  -0.9867  -3.2736   1.5407
 3UN  C60   C  CH3   0  -0.691  -1.0431  -4.4713   0.6248
 3UN  O46   O  O     0  -0.434  -0.7794  -0.7691   2.4942
 3UN  C35   C  CH2   0  -0.503   0.1653  -0.1762  -1.0006
 3UN  C2    C  CR6   0   0.134   1.6421  -0.3880  -0.8064
 3UN  C5    C  CR16  0  -0.315   2.1757  -1.6252  -0.4556
 3UN  C4    C  CR16  0  -0.284   3.5404  -1.7949  -0.2853
 3UN  C6    C  CR16  0  -0.304   2.5273   0.6728  -0.9835
 3UN  C3    C  CR16  0  -0.276   3.8911   0.5256  -0.7926
 3UN  C1    C  CR6   0   0.330   4.4048  -0.7182  -0.4440
 3UN  S12   S  S     0   1.571   6.9182  -0.4945  -1.3281
 3UN  O17   O  OS    0  -0.634   6.3778  -0.4812  -2.6687
 3UN  O18   O  OS    0  -0.636   8.0968  -1.2735  -1.0329
 3UN  O34   O  OS    0  -0.708   7.1633   1.0187  -0.8790
 3UN  HN    H  HNC1  0   0.439   6.0436  -1.7442   0.2921
 3UN  H511  H  HCH2  0   0.237   1.4536   3.6461   0.5263
 3UN  H512  H  HCH2  0   0.241   0.2389   3.8871   1.7851
 3UN  H541  H  HCH3  0   0.238  -0.0533   4.7463  -1.1493
 3UN  H542  H  HCH3  0   0.237  -1.2880   4.9637   0.1018
 3UN  H543  H  HCH3  0   0.241   0.2550   5.8053   0.2245
 3UN  H151  H  HCH2  0   0.262  -2.0576   1.2366  -0.9630
 3UN  H152  H  HCH2  0   0.261  -2.5060  -0.4074  -0.5801
 3UN  H441  H  HCH2  0   0.250  -3.0814   0.3174   1.7765
 3UN  H442  H  HCH2  0   0.256  -2.6503   1.9587   1.3555
 3UN  H39   H  HNH1  0   0.398  -4.5507   2.1612   0.0403
 3UN  H231  H  HCH3  0   0.234  -8.2749   0.2797   1.5250
 3UN  H232  H  HCH3  0   0.233  -9.1006  -1.0129   0.6624
 3UN  H233  H  HCH3  0   0.245  -7.4971  -1.2996   1.3314
 3UN  H221  H  HCH3  0   0.237  -8.1103   1.2199  -2.1219
 3UN  H222  H  HCH3  0   0.230  -9.4478   0.3522  -1.3703
 3UN  H223  H  HCH3  0   0.237  -8.7282   1.7337  -0.5447
 3UN  H211  H  HCH3  0   0.246  -6.6072  -2.0124  -0.9359
 3UN  H212  H  HCH3  0   0.233  -8.1700  -1.7374  -1.7013
 3UN  H213  H  HCH3  0   0.234  -6.7405  -0.9204  -2.3230
 3UN  H501  H  HCH2  0   0.241  -0.1597  -3.3577   2.2479
 3UN  H502  H  HCH2  0   0.242  -1.9113  -3.1701   2.1120
 3UN  H601  H  HCH3  0   0.239  -0.1191  -4.5838   0.0569
 3UN  H602  H  HCH3  0   0.243  -1.1782  -5.3726   1.2218
 3UN  H603  H  HCH3  0   0.239  -1.8765  -4.4026  -0.0738
 3UN  H351  H  HCH2  0   0.282  -0.2958  -1.0581  -1.4458
 3UN  H352  H  HCH2  0   0.276   0.0175   0.6356  -1.7156
 3UN  H5    H  HCR6  0   0.260   1.5286  -2.4838  -0.3367
 3UN  H4    H  HCR6  0   0.273   3.9328  -2.7719  -0.0310
 3UN  H6    H  HCR6  0   0.256   2.1493   1.6457  -1.2766
 3UN  H3    H  HCR6  0   0.275   4.5371   1.3849  -0.9078
 3UN  H34   H  H     0   0.507   7.5372   1.5434  -1.6079

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
 3UN  N    C1    single    1.413  0.020  1.413
 3UN  N    S12   single    1.640  0.020  1.640
 3UN  N    HN    single    0.890  0.020  1.040
 3UN  O48  C36   double    1.202  0.020  1.202
 3UN  C36  O49   single    1.322  0.020  1.322
 3UN  C36  C11   single    1.524  0.020  1.524
 3UN  O49  C51   single    1.438  0.020  1.438
 3UN  C51  C54   single    1.508  0.020  1.508
 3UN  C51  H511  single    0.970  0.020  1.090
 3UN  C51  H512  single    0.970  0.020  1.090
 3UN  C54  H541  single    0.970  0.020  1.090
 3UN  C54  H542  single    0.970  0.020  1.090
 3UN  C54  H543  single    0.970  0.020  1.090
 3UN  C11  C15   single    1.546  0.020  1.546
 3UN  C11  C14   single    1.526  0.020  1.526
 3UN  C11  C35   single    1.557  0.020  1.557
 3UN  C15  C44   single    1.528  0.020  1.528
 3UN  C15  H151  single    0.970  0.020  1.090
 3UN  C15  H152  single    0.970  0.020  1.090
 3UN  C44  N39   single    1.443  0.020  1.443
 3UN  C44  H441  single    0.970  0.020  1.090
 3UN  C44  H442  single    0.970  0.020  1.090
 3UN  N39  C37   single    1.350  0.020  1.350
 3UN  N39  H39   single    0.860  0.020  1.020
 3UN  C37  O38   double    1.215  0.020  1.215
 3UN  C37  O19   single    1.333  0.020  1.333
 3UN  O19  C20   single    1.451  0.020  1.451
 3UN  C20  C23   single    1.524  0.020  1.524
 3UN  C20  C22   single    1.524  0.020  1.524
 3UN  C20  C21   single    1.525  0.020  1.525
 3UN  C23  H231  single    0.970  0.020  1.090
 3UN  C23  H232  single    0.970  0.020  1.090
 3UN  C23  H233  single    0.970  0.020  1.090
 3UN  C22  H221  single    0.970  0.020  1.090
 3UN  C22  H222  single    0.970  0.020  1.090
 3UN  C22  H223  single    0.970  0.020  1.090
 3UN  C21  H211  single    0.970  0.020  1.090
 3UN  C21  H212  single    0.970  0.020  1.090
 3UN  C21  H213  single    0.970  0.020  1.090
 3UN  C14  O47   single    1.320  0.020  1.320
 3UN  C14  O46   double    1.204  0.020  1.204
 3UN  O47  C50   single    1.438  0.020  1.438
 3UN  C50  C60   single    1.509  0.020  1.509
 3UN  C50  H501  single    0.970  0.020  1.090
 3UN  C50  H502  single    0.970  0.020  1.090
 3UN  C60  H601  single    0.970  0.020  1.090
 3UN  C60  H602  single    0.970  0.020  1.090
 3UN  C60  H603  single    0.970  0.020  1.090
 3UN  C35  C2    single    1.504  0.020  1.504
 3UN  C35  H351  single    0.970  0.020  1.090
 3UN  C35  H352  single    0.970  0.020  1.090
 3UN  C2   C5    aromatic  1.392  0.020  1.392
 3UN  C2   C6    aromatic  1.393  0.020  1.393
 3UN  C5   C4    aromatic  1.386  0.020  1.386
 3UN  C5   H5    single    0.930  0.020  1.080
 3UN  C4   C1    aromatic  1.390  0.020  1.390
 3UN  C4   H4    single    0.930  0.020  1.080
 3UN  C6   C3    aromatic  1.385  0.020  1.385
 3UN  C6   H6    single    0.930  0.020  1.080
 3UN  C3   C1    aromatic  1.390  0.020  1.390
 3UN  C3   H3    single    0.930  0.020  1.080
 3UN  S12  O17   double    1.445  0.020  1.445
 3UN  S12  O18   double    1.443  0.020  1.443
 3UN  S12  O34   single    1.597  0.020  1.597
 3UN  O34  H34   single    0.850  0.020  0.980

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
 3UN  HN    N    S12   111.86  3.000
 3UN  HN    N    C1    116.06  3.000
 3UN  S12   N    C1    122.13  3.000
 3UN  C11   C36  O49   111.30  3.000
 3UN  C11   C36  O48   124.75  3.000
 3UN  O49   C36  O48   123.77  3.000
 3UN  C51   O49  C36   118.04  3.000
 3UN  H512  C51  H511  107.95  3.000
 3UN  H512  C51  C54   111.11  3.000
 3UN  H511  C51  C54   111.21  3.000
 3UN  H512  C51  O49   109.49  3.000
 3UN  H511  C51  O49   109.37  3.000
 3UN  C54   C51  O49   107.69  3.000
 3UN  H543  C54  H542  107.88  3.000
 3UN  H543  C54  H541  107.87  3.000
 3UN  H542  C54  H541  108.68  3.000
 3UN  H543  C54  C51   109.06  3.000
 3UN  H542  C54  C51   111.50  3.000
 3UN  H541  C54  C51   111.72  3.000
 3UN  C35   C11  C14   113.43  3.000
 3UN  C35   C11  C15   107.45  3.000
 3UN  C14   C11  C15   106.85  3.000
 3UN  C35   C11  C36   106.64  3.000
 3UN  C14   C11  C36   109.33  3.000
 3UN  C15   C11  C36   113.26  3.000
 3UN  H152  C15  H151  106.21  3.000
 3UN  H152  C15  C44   109.10  3.000
 3UN  H151  C15  C44   109.01  3.000
 3UN  H152  C15  C11   107.71  3.000
 3UN  H151  C15  C11   108.44  3.000
 3UN  C44   C15  C11   115.94  3.000
 3UN  H442  C44  H441  106.74  3.000
 3UN  H442  C44  N39   107.24  3.000
 3UN  H441  C44  N39   108.65  3.000
 3UN  H442  C44  C15   110.69  3.000
 3UN  H441  C44  C15   111.59  3.000
 3UN  N39   C44  C15   111.70  3.000
 3UN  H39   N39  C37   118.84  3.000
 3UN  H39   N39  C44   118.34  3.000
 3UN  C37   N39  C44   122.01  3.000
 3UN  O19   C37  O38   125.86  3.000
 3UN  O19   C37  N39   110.20  3.000
 3UN  O38   C37  N39   123.94  3.000
 3UN  C20   O19  C37   122.72  3.000
 3UN  C21   C20  C22   109.62  3.000
 3UN  C21   C20  C23   111.63  3.000
 3UN  C22   C20  C23   109.90  3.000
 3UN  C21   C20  O19   111.28  3.000
 3UN  C22   C20  O19   103.13  3.000
 3UN  C23   C20  O19   110.94  3.000
 3UN  H233  C23  H232  107.88  3.000
 3UN  H233  C23  H231  108.75  3.000
 3UN  H232  C23  H231  107.49  3.000
 3UN  H233  C23  C20   112.28  3.000
 3UN  H232  C23  C20   109.20  3.000
 3UN  H231  C23  C20   111.08  3.000
 3UN  H223  C22  H222  107.87  3.000
 3UN  H223  C22  H221  108.42  3.000
 3UN  H222  C22  H221  107.83  3.000
 3UN  H223  C22  C20   111.63  3.000
 3UN  H222  C22  C20   109.60  3.000
 3UN  H221  C22  C20   111.34  3.000
 3UN  H213  C21  H212  107.48  3.000
 3UN  H213  C21  H211  108.68  3.000
 3UN  H212  C21  H211  107.93  3.000
 3UN  H213  C21  C20   111.08  3.000
 3UN  H212  C21  C20   109.02  3.000
 3UN  H211  C21  C20   112.47  3.000
 3UN  O46   C14  O47   123.69  3.000
 3UN  O46   C14  C11   124.52  3.000
 3UN  O47   C14  C11   111.57  3.000
 3UN  C50   O47  C14   118.57  3.000
 3UN  H502  C50  H501  108.06  3.000
 3UN  H502  C50  C60   111.18  3.000
 3UN  H501  C50  C60   111.13  3.000
 3UN  H502  C50  O47   109.54  3.000
 3UN  H501  C50  O47   109.47  3.000
 3UN  C60   C50  O47   107.46  3.000
 3UN  H603  C60  H602  107.98  3.000
 3UN  H603  C60  H601  108.70  3.000
 3UN  H602  C60  H601  107.77  3.000
 3UN  H603  C60  C50   111.58  3.000
 3UN  H602  C60  C50   109.19  3.000
 3UN  H601  C60  C50   111.49  3.000
 3UN  H352  C35  H351  106.07  3.000
 3UN  H352  C35  C2    108.79  3.000
 3UN  H351  C35  C2    110.74  3.000
 3UN  H352  C35  C11   106.85  3.000
 3UN  H351  C35  C11   108.29  3.000
 3UN  C2    C35  C11   115.62  3.000
 3UN  C6    C2   C5    117.73  3.000
 3UN  C6    C2   C35   120.01  3.000
 3UN  C5    C2   C35   122.26  3.000
 3UN  H5    C5   C4    118.58  3.000
 3UN  H5    C5   C2    120.25  3.000
 3UN  C4    C5   C2    121.14  3.000
 3UN  H4    C4   C1    120.02  3.000
 3UN  H4    C4   C5    119.74  3.000
 3UN  C1    C4   C5    120.24  3.000
 3UN  H6    C6   C3    118.43  3.000
 3UN  H6    C6   C2    119.75  3.000
 3UN  C3    C6   C2    121.82  3.000
 3UN  H3    C3   C1    121.13  3.000
 3UN  H3    C3   C6    119.28  3.000
 3UN  C1    C3   C6    119.58  3.000
 3UN  C3    C1   C4    119.47  3.000
 3UN  C3    C1   N     121.39  3.000
 3UN  C4    C1   N     119.13  3.000
 3UN  O34   S12  O18   109.18  3.000
 3UN  O34   S12  O17   108.03  3.000
 3UN  O18   S12  O17   119.99  3.000
 3UN  O34   S12  N      98.79  3.000
 3UN  O18   S12  N     106.83  3.000
 3UN  O17   S12  N     111.93  3.000
 3UN  H34   O34  S12   111.05  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
 3UN  CONST_01  C1    C4   C5   C2      0.00   0.0  0
 3UN  CONST_02  C1    C3   C6   C2      0.00   0.0  0
 3UN  CONST_03  C3    C6   C2   C5      0.00   0.0  0
 3UN  CONST_04  C3    C1   C4   C5      0.00   0.0  0
 3UN  CONST_05  C6    C2   C5   C4      0.00   0.0  0
 3UN  CONST_06  C6    C3   C1   C4      0.00   0.0  0
 3UN  CONST_07  C5    C4   C1   N     180.00   0.0  0
 3UN  CONST_08  C6    C3   C1   N     180.00   0.0  0
 3UN  CONST_09  C4    C5   C2   C35   180.00   0.0  0
 3UN  CONST_10  C3    C6   C2   C35   180.00   0.0  0
 3UN  CONST_11  H4    C4   C5   C2    180.00   0.0  0
 3UN  CONST_12  H3    C3   C6   C2    180.00   0.0  0
 3UN  CONST_13  H6    C6   C2   C5    180.00   0.0  0
 3UN  CONST_14  H5    C5   C2   C6    180.00   0.0  0
 3UN  Var_01    C5    C2   C35  C11    87.99  30.0  2
 3UN  Var_02    C2    C35  C11  C36    52.81  30.0  3
 3UN  Var_03    O17   S12  N    C1    -24.37  30.0  3
 3UN  Var_04    C15   C11  C36  O48   148.21  30.0  3
 3UN  Var_05    C54   C51  O49  C36  -178.49  30.0  3
 3UN  Var_06    C44   C15  C11  C36   -57.36  30.0  3
 3UN  Var_07    O47   C14  C11  C36  -154.60  30.0  3
 3UN  Var_08    C11   C36  O49  C51  -175.42  30.0  2
 3UN  Var_09    N39   C44  C15  C11  -179.41  30.0  3
 3UN  Var_10    C37   N39  C44  C15    82.67  30.0  3
 3UN  Var_11    O38   C37  N39  C44     5.85  30.0  2
 3UN  Var_12    C23   C20  O19  C37    62.54  30.0  3
 3UN  Var_13    C60   C50  O47  C14  -179.61  30.0  3
 3UN  Var_14    H541  C54  C51  O49   -61.85  30.0  3
 3UN  Var_15    H231  C23  C20  O19    51.23  30.0  3
 3UN  Var_16    H221  C22  C20  O19    61.55  30.0  3
 3UN  Var_17    H211  C21  C20  O19    71.17  30.0  3
 3UN  Var_18    H601  C60  C50  O47    60.56  30.0  3

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
 3UN  plan-1  N    0.020
 3UN  plan-1  C35  0.020
 3UN  plan-1  C2   0.020
 3UN  plan-1  C5   0.020
 3UN  plan-1  C4   0.020
 3UN  plan-1  C6   0.020
 3UN  plan-1  C3   0.020
 3UN  plan-1  C1   0.020
 3UN  plan-1  H5   0.020
 3UN  plan-1  H4   0.020
 3UN  plan-1  H6   0.020
 3UN  plan-1  H3   0.020
 3UN  plan-2  N    0.020
 3UN  plan-2  C1   0.020
 3UN  plan-2  S12  0.020
 3UN  plan-2  HN   0.020
 3UN  plan-3  O48  0.020
 3UN  plan-3  C36  0.020
 3UN  plan-3  O49  0.020
 3UN  plan-3  C11  0.020
 3UN  plan-4  N39  0.020
 3UN  plan-4  C37  0.020
 3UN  plan-4  O38  0.020
 3UN  plan-4  O19  0.020
 3UN  plan-5  C11  0.020
 3UN  plan-5  C14  0.020
 3UN  plan-5  O47  0.020
 3UN  plan-5  O46  0.020

