# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:57:01 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: {4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O)cc2)C(=O)OC
#
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
 2UN  2UN  '{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid'  ligand  49  28  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2UN
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
 2UN  O7    O  OS    0  -0.633   5.7733   0.2136  -1.3947
 2UN  S1    S  S     0   1.572   5.9239   0.0253   0.0303
 2UN  O5    O  OS    0  -0.636   7.0523  -0.7115   0.5474
 2UN  O6    O  OS    0  -0.708   5.8684   1.4603   0.7297
 2UN  N1    N  NC1   0  -0.868   4.5803  -0.6277   0.7055
 2UN  C5    C  CR6   0   0.330   3.3025  -0.4947   0.1188
 2UN  C4    C  CR16  0  -0.286   2.5478  -1.6362  -0.1266
 2UN  C2    C  CR16  0  -0.272   2.7747   0.7530  -0.1906
 2UN  C6    C  CR16  0  -0.319   1.5090   0.8469  -0.7479
 2UN  C3    C  CR6   0   0.133   0.7308  -0.2835  -0.9843
 2UN  C1    C  CR16  0  -0.302   1.2760  -1.5243  -0.6626
 2UN  C19   C  CH2   0  -0.507  -0.6461  -0.1843  -1.5816
 2UN  C7    C  CT    0  -0.384  -1.8104  -0.0792  -0.5552
 2UN  C8    C  C     0   0.673  -1.7476   1.2012   0.2724
 2UN  O2    O  O     0  -0.418  -2.0345   1.2979   1.4340
 2UN  O1    O  O2    0  -0.455  -1.4285   2.2392  -0.4870
 2UN  C17   C  CH3   0  -0.429  -1.4281   3.5300   0.1250
 2UN  C9    C  C     0   0.670  -1.7162  -1.2958   0.3597
 2UN  O4    O  O2    0  -0.456  -2.1536  -2.3862  -0.2535
 2UN  C18   C  CH3   0  -0.430  -2.0467  -3.6248   0.4508
 2UN  O3    O  O     0  -0.418  -1.2294  -1.3091   1.4573
 2UN  C10   C  CH2   0  -0.508  -3.1423  -0.0327  -1.3595
 2UN  C11   C  CR6   0   0.137  -4.3820   0.1511  -0.5263
 2UN  C13   C  CR16  0  -0.321  -5.0761  -0.9394  -0.0053
 2UN  C16   C  CR16  0  -0.237  -6.2125  -0.7544   0.7710
 2UN  C12   C  CR16  0  -0.269  -6.6771   0.5266   1.0366
 2UN  C15   C  CR16  0  -0.241  -6.0025   1.6207   0.5115
 2UN  C14   C  CR16  0  -0.307  -4.8674   1.4311  -0.2638
 2UN  HO6   H  H     0   0.507   6.4208   2.1051   0.2551
 2UN  HN1   H  HNC1  0   0.439   4.7755  -1.5130   1.1580
 2UN  H4    H  HCR6  0   0.275   2.9562  -2.6147   0.0934
 2UN  H2    H  HCR6  0   0.275   3.3336   1.6587   0.0012
 2UN  H6    H  HCR6  0   0.261   1.1313   1.8279  -1.0033
 2UN  H1    H  HCR6  0   0.255   0.7172  -2.4316  -0.8594
 2UN  H191  H  HCH2  0   0.281  -0.8350  -1.0626  -2.2024
 2UN  H192  H  HCH2  0   0.283  -0.7079   0.6745  -2.2492
 2UN  H171  H  HCH3  0   0.256  -1.1475   4.2283  -0.6573
 2UN  H172  H  HCH3  0   0.242  -2.4163   3.7869   0.5058
 2UN  H173  H  HCH3  0   0.245  -0.7043   3.5834   0.9374
 2UN  H181  H  HCH3  0   0.256  -2.4317  -4.3834  -0.2234
 2UN  H182  H  HCH3  0   0.242  -1.0108  -3.8516   0.7010
 2UN  H183  H  HCH3  0   0.245  -2.6430  -3.6125   1.3627
 2UN  H101  H  HCH2  0   0.278  -3.0575   0.7889  -2.0733
 2UN  H102  H  HCH2  0   0.282  -3.2133  -0.9437  -1.9543
 2UN  H13   H  HCR6  0   0.254  -4.7396  -1.9455  -0.2188
 2UN  H16   H  HCR6  0   0.256  -6.7400  -1.6152   1.1619
 2UN  H12   H  HCR6  0   0.256  -7.5645   0.6706   1.6393
 2UN  H15   H  HCR6  0   0.256  -6.3634   2.6238   0.6987
 2UN  H14   H  HCR6  0   0.248  -4.3619   2.2939  -0.6826

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
 2UN  O7   S1    double    1.445  0.020  1.445
 2UN  S1   O5    double    1.443  0.020  1.443
 2UN  S1   O6    single    1.597  0.020  1.597
 2UN  S1   N1    single    1.639  0.020  1.639
 2UN  O6   HO6   single    0.850  0.020  0.980
 2UN  N1   C5    single    1.412  0.020  1.412
 2UN  N1   HN1   single    0.890  0.020  1.040
 2UN  C5   C4    aromatic  1.390  0.020  1.390
 2UN  C5   C2    aromatic  1.390  0.020  1.390
 2UN  C4   C1    aromatic  1.385  0.020  1.385
 2UN  C4   H4    single    0.930  0.020  1.080
 2UN  C2   C6    aromatic  1.386  0.020  1.386
 2UN  C2   H2    single    0.930  0.020  1.080
 2UN  C6   C3    aromatic  1.393  0.020  1.393
 2UN  C6   H6    single    0.930  0.020  1.080
 2UN  C3   C1    aromatic  1.393  0.020  1.393
 2UN  C3   C19   single    1.504  0.020  1.504
 2UN  C1   H1    single    0.930  0.020  1.080
 2UN  C19  C7    single    1.556  0.020  1.556
 2UN  C19  H191  single    0.970  0.020  1.090
 2UN  C19  H192  single    0.970  0.020  1.090
 2UN  C7   C8    single    1.526  0.020  1.526
 2UN  C7   C9    single    1.525  0.020  1.525
 2UN  C7   C10   single    1.557  0.020  1.557
 2UN  C8   O2    double    1.200  0.020  1.200
 2UN  C8   O1    single    1.325  0.020  1.325
 2UN  O1   C17   single    1.428  0.020  1.428
 2UN  C17  H171  single    0.970  0.020  1.090
 2UN  C17  H172  single    0.970  0.020  1.090
 2UN  C17  H173  single    0.970  0.020  1.090
 2UN  C9   O4    single    1.325  0.020  1.325
 2UN  C9   O3    double    1.201  0.020  1.201
 2UN  O4   C18   single    1.429  0.020  1.429
 2UN  C18  H181  single    0.970  0.020  1.090
 2UN  C18  H182  single    0.970  0.020  1.090
 2UN  C18  H183  single    0.970  0.020  1.090
 2UN  C10  C11   single    1.505  0.020  1.505
 2UN  C10  H101  single    0.970  0.020  1.090
 2UN  C10  H102  single    0.970  0.020  1.090
 2UN  C11  C13   aromatic  1.394  0.020  1.394
 2UN  C11  C14   aromatic  1.394  0.020  1.394
 2UN  C13  C16   aromatic  1.389  0.020  1.389
 2UN  C13  H13   single    0.930  0.020  1.080
 2UN  C16  C12   aromatic  1.388  0.020  1.388
 2UN  C16  H16   single    0.930  0.020  1.080
 2UN  C12  C15   aromatic  1.389  0.020  1.389
 2UN  C12  H12   single    0.930  0.020  1.080
 2UN  C15  C14   aromatic  1.388  0.020  1.388
 2UN  C15  H15   single    0.930  0.020  1.080
 2UN  C14  H14   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
 2UN  N1    S1   O6     98.57  3.000
 2UN  N1    S1   O5    106.85  3.000
 2UN  O6    S1   O5    109.20  3.000
 2UN  N1    S1   O7    111.88  3.000
 2UN  O6    S1   O7    108.12  3.000
 2UN  O5    S1   O7    120.08  3.000
 2UN  HO6   O6   S1    111.23  3.000
 2UN  HN1   N1   C5    116.24  3.000
 2UN  HN1   N1   S1    111.97  3.000
 2UN  C5    N1   S1    122.20  3.000
 2UN  C2    C5   C4    119.46  3.000
 2UN  C2    C5   N1    121.38  3.000
 2UN  C4    C5   N1    119.15  3.000
 2UN  H4    C4   C1    119.86  3.000
 2UN  H4    C4   C5    120.09  3.000
 2UN  C1    C4   C5    120.04  3.000
 2UN  H2    C2   C6    119.11  3.000
 2UN  H2    C2   C5    121.08  3.000
 2UN  C6    C2   C5    119.81  3.000
 2UN  H6    C6   C3    120.06  3.000
 2UN  H6    C6   C2    118.37  3.000
 2UN  C3    C6   C2    121.57  3.000
 2UN  C19   C3   C1    120.58  3.000
 2UN  C19   C3   C6    121.70  3.000
 2UN  C1    C3   C6    117.72  3.000
 2UN  H1    C1   C3    120.13  3.000
 2UN  H1    C1   C4    118.45  3.000
 2UN  C3    C1   C4    121.39  3.000
 2UN  H192  C19  H191  106.01  3.000
 2UN  H192  C19  C7    107.97  3.000
 2UN  H191  C19  C7    107.46  3.000
 2UN  H192  C19  C3    110.32  3.000
 2UN  H191  C19  C3    109.33  3.000
 2UN  C7    C19  C3    115.31  3.000
 2UN  C10   C7   C9    112.74  3.000
 2UN  C10   C7   C8    106.88  3.000
 2UN  C9    C7   C8    109.96  3.000
 2UN  C10   C7   C19   107.55  3.000
 2UN  C9    C7   C19   107.20  3.000
 2UN  C8    C7   C19   112.57  3.000
 2UN  O1    C8   O2    123.30  3.000
 2UN  O1    C8   C7    110.88  3.000
 2UN  O2    C8   C7    125.63  3.000
 2UN  C17   O1   C8    117.54  3.000
 2UN  H173  C17  H172  109.29  3.000
 2UN  H173  C17  H171  109.52  3.000
 2UN  H172  C17  H171  109.54  3.000
 2UN  H173  C17  O1    111.35  3.000
 2UN  H172  C17  O1    111.25  3.000
 2UN  H171  C17  O1    105.82  3.000
 2UN  O3    C9   O4    123.20  3.000
 2UN  O3    C9   C7    125.61  3.000
 2UN  O4    C9   C7    111.00  3.000
 2UN  C18   O4   C9    117.42  3.000
 2UN  H183  C18  H182  109.29  3.000
 2UN  H183  C18  H181  109.48  3.000
 2UN  H182  C18  H181  109.53  3.000
 2UN  H183  C18  O4    111.21  3.000
 2UN  H182  C18  O4    111.40  3.000
 2UN  H181  C18  O4    105.85  3.000
 2UN  H102  C10  H101  106.10  3.000
 2UN  H102  C10  C11   110.51  3.000
 2UN  H101  C10  C11   109.52  3.000
 2UN  H102  C10  C7    108.22  3.000
 2UN  H101  C10  C7    107.09  3.000
 2UN  C11   C10  C7    114.99  3.000
 2UN  C14   C11  C13   118.34  3.000
 2UN  C14   C11  C10   120.22  3.000
 2UN  C13   C11  C10   121.45  3.000
 2UN  H13   C13  C16   119.25  3.000
 2UN  H13   C13  C11   119.92  3.000
 2UN  C16   C13  C11   120.82  3.000
 2UN  H16   C16  C12   120.10  3.000
 2UN  H16   C16  C13   119.65  3.000
 2UN  C12   C16  C13   120.25  3.000
 2UN  H12   C12  C15   120.27  3.000
 2UN  H12   C12  C16   120.24  3.000
 2UN  C15   C12  C16   119.48  3.000
 2UN  H15   C15  C14   119.74  3.000
 2UN  H15   C15  C12   120.19  3.000
 2UN  C14   C15  C12   120.07  3.000
 2UN  H14   C14  C15   119.24  3.000
 2UN  H14   C14  C11   119.71  3.000
 2UN  C15   C14  C11   121.04  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
 2UN  CONST_01  C3    C1   C4   C5      0.00   0.0  0
 2UN  CONST_02  C3    C6   C2   C5      0.00   0.0  0
 2UN  CONST_03  C6    C2   C5   C4      0.00   0.0  0
 2UN  CONST_04  C6    C3   C1   C4      0.00   0.0  0
 2UN  CONST_05  C1    C4   C5   C2      0.00   0.0  0
 2UN  CONST_06  C1    C3   C6   C2      0.00   0.0  0
 2UN  CONST_07  C12   C16  C13  C11     0.00   0.0  0
 2UN  CONST_08  C12   C15  C14  C11     0.00   0.0  0
 2UN  CONST_09  C15   C14  C11  C13     0.00   0.0  0
 2UN  CONST_10  C15   C12  C16  C13     0.00   0.0  0
 2UN  CONST_11  C14   C11  C13  C16     0.00   0.0  0
 2UN  CONST_12  C14   C15  C12  C16     0.00   0.0  0
 2UN  CONST_13  C1    C4   C5   N1    180.00   0.0  0
 2UN  CONST_14  C6    C2   C5   N1    180.00   0.0  0
 2UN  CONST_15  C19   C3   C1   C4    180.00   0.0  0
 2UN  CONST_16  C19   C3   C6   C2    180.00   0.0  0
 2UN  CONST_17  C16   C13  C11  C10   180.00   0.0  0
 2UN  CONST_18  C15   C14  C11  C10   180.00   0.0  0
 2UN  CONST_19  H1    C1   C4   C5    180.00   0.0  0
 2UN  CONST_20  H6    C6   C2   C5    180.00   0.0  0
 2UN  CONST_21  H2    C2   C5   C4    180.00   0.0  0
 2UN  CONST_22  H4    C4   C5   C2    180.00   0.0  0
 2UN  CONST_23  H16   C16  C13  C11   180.00   0.0  0
 2UN  CONST_24  H15   C15  C14  C11   180.00   0.0  0
 2UN  CONST_25  H14   C14  C11  C13   180.00   0.0  0
 2UN  CONST_26  H12   C12  C16  C13   180.00   0.0  0
 2UN  CONST_27  H13   C13  C16  C12   180.00   0.0  0
 2UN  Var_01    C7    C19  C3   C6    -91.99  30.0  2
 2UN  Var_02    C13   C11  C10  C7    -89.21  30.0  2
 2UN  Var_03    C5    N1   S1   O7    -24.47  30.0  3
 2UN  Var_04    C8    C7   C19  C3     64.32  30.0  3
 2UN  Var_05    C11   C10  C7   C19  -176.58  30.0  3
 2UN  Var_06    O2    C8   C7   C19  -142.97  30.0  3
 2UN  Var_07    O4    C9   C7   C19   -75.73  30.0  3
 2UN  Var_08    H171  C17  O1   C8   -179.82  30.0  3
 2UN  Var_09    H181  C18  O4   C9   -178.71  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
 2UN  plan-1  N1   0.020
 2UN  plan-1  C5   0.020
 2UN  plan-1  C4   0.020
 2UN  plan-1  C2   0.020
 2UN  plan-1  C6   0.020
 2UN  plan-1  C3   0.020
 2UN  plan-1  C1   0.020
 2UN  plan-1  C19  0.020
 2UN  plan-1  H4   0.020
 2UN  plan-1  H2   0.020
 2UN  plan-1  H6   0.020
 2UN  plan-1  H1   0.020
 2UN  plan-2  C10  0.020
 2UN  plan-2  C11  0.020
 2UN  plan-2  C13  0.020
 2UN  plan-2  C16  0.020
 2UN  plan-2  C12  0.020
 2UN  plan-2  C15  0.020
 2UN  plan-2  C14  0.020
 2UN  plan-2  H13  0.020
 2UN  plan-2  H16  0.020
 2UN  plan-2  H12  0.020
 2UN  plan-2  H15  0.020
 2UN  plan-2  H14  0.020
 2UN  plan-3  S1   0.020
 2UN  plan-3  N1   0.020
 2UN  plan-3  C5   0.020
 2UN  plan-3  HN1  0.020
 2UN  plan-4  C7   0.020
 2UN  plan-4  C8   0.020
 2UN  plan-4  O2   0.020
 2UN  plan-4  O1   0.020
 2UN  plan-5  C7   0.020
 2UN  plan-5  C9   0.020
 2UN  plan-5  O4   0.020
 2UN  plan-5  O3   0.020

