# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:37:43 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[S](=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(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
 AGG  AGG  N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine  ligand  65  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AGG
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
 AGG  C1    C  CH3    0  -0.663   5.3648  -0.2838  -7.3302
 AGG  C2    C  CH2    0  -0.421   3.8660  -0.4993  -7.1788
 AGG  C3    C  CH2    0  -0.423   3.2998   0.2188  -5.9583
 AGG  C4    C  CH2    0  -0.611   1.8000  -0.0057  -5.8327
 AGG  S1    S  S      0   1.349   1.1151   0.8276  -4.4012
 AGG  O1    O  OS     0  -0.676   1.7055   0.2295  -3.2107
 AGG  O2    O  OS     0  -0.688   1.2602   2.2646  -4.6075
 AGG  N     N  NC1    0  -0.698  -0.4940   0.5178  -4.3818
 AGG  CA    C  CH1    0  -0.233  -0.9722  -0.8439  -4.1606
 AGG  CB    C  CH2    0  -0.507  -2.0859  -0.8330  -3.1041
 AGG  CG    C  C      0   0.138  -1.6289  -0.3653  -1.7531
 AGG  CD1   C  C1     0  -0.269  -1.5214   0.9906  -1.4412
 AGG  CE1   C  C1     0  -0.337  -1.1128   1.4125  -0.1896
 AGG  CZ    C  C      0   0.364  -0.7925   0.4810   0.7999
 AGG  OH    O  O2     0  -0.481  -0.4234   0.9804   1.9986
 AGG  CE2   C  C1     0  -0.368  -0.8794  -0.8758   0.5041
 AGG  CD2   C  C1     0  -0.309  -1.2943  -1.2775  -0.7617
 AGG  C     C  C      0   0.432  -1.4855  -1.4739  -5.4826
 AGG  O     O  O      0  -0.598  -1.8043  -2.6732  -5.4178
 AGG  OXT   O  OC    -1  -0.592  -1.5475  -0.7228  -6.4753
 AGG  C11   C  CH2    0  -0.167  -0.2666   0.0906   3.0918
 AGG  C12   C  CH2    0  -0.454  -0.0645   0.9080   4.3502
 AGG  C13   C  CH2    0  -0.435   0.0477   0.0206   5.5849
 AGG  C14   C  CH2    0  -0.401   0.1491   0.8345   6.8696
 AGG  C15   C  CH1    0  -0.232   0.3298   0.0086   8.1405
 AGG  C16   C  CH2    0  -0.411   0.5020   0.9160   9.3591
 AGG  C17   C  CH2    0  -0.294   0.6308   0.1118  10.6441
 AGG  N18   N  NH1    0  -0.595  -0.5301  -0.7453  10.8084
 AGG  C18   C  CH2    0  -0.289  -0.6461  -1.6949   9.7165
 AGG  C19   C  CH2    0  -0.420  -0.8255  -0.9602   8.3956
 AGG  H11   H  HCH3   0   0.231   5.7542  -0.8165  -8.1980
 AGG  H12   H  HCH3   0   0.220   5.6010   0.7740  -7.4574
 AGG  H13   H  HCH3   0   0.220   5.9064  -0.6398  -6.4521
 AGG  H21   H  HCH2   0   0.222   3.6534  -1.5692  -7.1004
 AGG  H22   H  HCH2   0   0.223   3.3510  -0.1490  -8.0778
 AGG  H31   H  HCH2   0   0.238   3.8036  -0.1407  -5.0578
 AGG  H32   H  HCH2   0   0.239   3.5079   1.2885  -6.0362
 AGG  H41   H  HCH2   0   0.286   1.2598   0.3719  -6.7021
 AGG  H42   H  HCH2   0   0.283   1.5655  -1.0669  -5.7257
 AGG  H     H  HNC1   0   0.392  -0.9441   0.9064  -5.2099
 AGG  HA    H  HCH1   0   0.261  -0.1552  -1.4610  -3.7766
 AGG  HB1   H  HCH2   0   0.240  -2.9035  -0.2017  -3.4656
 AGG  HB2   H  HCH2   0   0.249  -2.4827  -1.8463  -3.0253
 AGG  HD1   H  H      0   0.236  -1.7729   1.7329  -2.1879
 AGG  HE1   H  H      0   0.252  -1.0483   2.4702   0.0362
 AGG  HE2   H  H      0   0.270  -0.6409  -1.6325   1.2396
 AGG  HD2   H  H      0   0.244  -1.3659  -2.3393  -0.9695
 AGG  H111  H  HCH2   0   0.215  -1.1575  -0.5400   3.1974
 AGG  H112  H  HCH2   0   0.217   0.5875  -0.5773   2.9256
 AGG  H121  H  HCH2   0   0.229   0.8336   1.5255   4.2536
 AGG  H122  H  HCH2   0   0.226  -0.9096   1.5923   4.4722
 AGG  H131  H  HCH2   0   0.222  -0.8239  -0.6391   5.6295
 AGG  H132  H  HCH2   0   0.217   0.9214  -0.6338   5.4933
 AGG  H141  H  HCH2   0   0.217   0.9898   1.5323   6.7817
 AGG  H142  H  HCH2   0   0.207  -0.7479   1.4572   6.9723
 AGG  H15   H  HCH1   0   0.203   1.2469  -0.5887   8.0358
 AGG  H161  H  HCH2   0   0.223   1.3811   1.5539   9.2342
 AGG  H162  H  HCH2   0   0.207  -0.3652   1.5811   9.4398
 AGG  H171  H  HCH2   0   0.182   1.5751  -0.4587  10.6129
 AGG  H172  H  HCH2   0   0.227   0.6971   0.7839  11.5027
 AGG  H18   H  HNH1   0   0.348  -0.4583  -1.2468  11.6841
 AGG  H181  H  HCH2   0   0.182   0.2379  -2.3500   9.6353
 AGG  H182  H  HCH2   0   0.227  -1.5041  -2.3452   9.9015
 AGG  H191  H  HCH2   0   0.206  -1.7694  -0.4032   8.4140
 AGG  H192  H  HCH2   0   0.228  -0.9062  -1.6953   7.5914

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
 AGG  C1   C2    single    1.522  0.020  1.522
 AGG  C1   H11   single    0.970  0.020  1.090
 AGG  C1   H12   single    0.970  0.020  1.090
 AGG  C1   H13   single    0.970  0.020  1.090
 AGG  C2   C3    single    1.525  0.020  1.525
 AGG  C2   H21   single    0.970  0.020  1.090
 AGG  C2   H22   single    0.970  0.020  1.090
 AGG  C3   C4    single    1.522  0.020  1.522
 AGG  C3   H31   single    0.970  0.020  1.090
 AGG  C3   H32   single    0.970  0.020  1.090
 AGG  C4   S1    single    1.792  0.020  1.792
 AGG  C4   H41   single    0.970  0.020  1.090
 AGG  C4   H42   single    0.970  0.020  1.090
 AGG  S1   O1    double    1.457  0.020  1.457
 AGG  S1   O2    double    1.459  0.020  1.459
 AGG  S1   N     single    1.639  0.020  1.639
 AGG  N    CA    single    1.460  0.020  1.460
 AGG  N    H     single    0.860  0.020  1.020
 AGG  CA   CB    single    1.535  0.020  1.535
 AGG  CA   C     single    1.552  0.020  1.552
 AGG  CA   HA    single    0.970  0.020  1.090
 AGG  CB   CG    single    1.501  0.020  1.501
 AGG  CB   HB1   single    0.970  0.020  1.090
 AGG  CB   HB2   single    0.970  0.020  1.090
 AGG  CG   CD1   aromatic  1.395  0.020  1.395
 AGG  CG   CD2   aromatic  1.388  0.020  1.388
 AGG  CD1  CE1   aromatic  1.383  0.020  1.383
 AGG  CD1  HD1   single    0.930  0.020  1.080
 AGG  CE1  CZ    aromatic  1.396  0.020  1.396
 AGG  CE1  HE1   single    0.930  0.020  1.080
 AGG  CZ   OH    single    1.350  0.020  1.350
 AGG  CZ   CE2   aromatic  1.391  0.020  1.391
 AGG  OH   C11   single    1.418  0.020  1.418
 AGG  CE2  CD2   aromatic  1.391  0.020  1.391
 AGG  CE2  HE2   single    0.930  0.020  1.080
 AGG  CD2  HD2   single    0.930  0.020  1.080
 AGG  C    O     deloc     1.243  0.020  1.243
 AGG  C    OXT   deloc     1.246  0.020  1.246
 AGG  C11  C12   single    1.514  0.020  1.514
 AGG  C11  H111  single    0.970  0.020  1.090
 AGG  C11  H112  single    0.970  0.020  1.090
 AGG  C12  C13   single    1.525  0.020  1.525
 AGG  C12  H121  single    0.970  0.020  1.090
 AGG  C12  H122  single    0.970  0.020  1.090
 AGG  C13  C14   single    1.524  0.020  1.524
 AGG  C13  H131  single    0.970  0.020  1.090
 AGG  C13  H132  single    0.970  0.020  1.090
 AGG  C14  C15   single    1.526  0.020  1.526
 AGG  C14  H141  single    0.970  0.020  1.090
 AGG  C14  H142  single    0.970  0.020  1.090
 AGG  C15  C16   single    1.529  0.020  1.529
 AGG  C15  C19   single    1.529  0.020  1.529
 AGG  C15  H15   single    0.970  0.020  1.090
 AGG  C16  C17   single    1.521  0.020  1.521
 AGG  C16  H161  single    0.970  0.020  1.090
 AGG  C16  H162  single    0.970  0.020  1.090
 AGG  C17  N18   single    1.452  0.020  1.452
 AGG  C17  H171  single    0.970  0.020  1.090
 AGG  C17  H172  single    0.970  0.020  1.090
 AGG  N18  C18   single    1.452  0.020  1.452
 AGG  N18  H18   single    0.890  0.020  1.040
 AGG  C18  C19   single    1.522  0.020  1.522
 AGG  C18  H181  single    0.970  0.020  1.090
 AGG  C18  H182  single    0.970  0.020  1.090
 AGG  C19  H191  single    0.970  0.020  1.090
 AGG  C19  H192  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
 AGG  H13   C1   H12   107.61  3.000
 AGG  H13   C1   H11   107.68  3.000
 AGG  H12   C1   H11   107.67  3.000
 AGG  H13   C1   C2    111.26  3.000
 AGG  H12   C1   C2    111.23  3.000
 AGG  H11   C1   C2    111.21  3.000
 AGG  H22   C2   H21   106.31  3.000
 AGG  H22   C2   C3    109.40  3.000
 AGG  H21   C2   C3    109.34  3.000
 AGG  H22   C2   C1    109.67  3.000
 AGG  H21   C2   C1    109.70  3.000
 AGG  C3    C2   C1    112.25  3.000
 AGG  H32   C3   H31   107.04  3.000
 AGG  H32   C3   C4    109.76  3.000
 AGG  H31   C3   C4    109.75  3.000
 AGG  H32   C3   C2    109.46  3.000
 AGG  H31   C3   C2    109.48  3.000
 AGG  C4    C3   C2    111.26  3.000
 AGG  H42   C4   H41   107.94  3.000
 AGG  H42   C4   S1    106.95  3.000
 AGG  H41   C4   S1    106.64  3.000
 AGG  H42   C4   C3    111.29  3.000
 AGG  H41   C4   C3    111.79  3.000
 AGG  S1    C4   C3    111.96  3.000
 AGG  N     S1   O2    106.59  3.000
 AGG  N     S1   O1    108.09  3.000
 AGG  O2    S1   O1    118.65  3.000
 AGG  N     S1   C4    107.26  3.000
 AGG  O2    S1   C4    107.88  3.000
 AGG  O1    S1   C4    107.87  3.000
 AGG  H     N    CA    109.51  3.000
 AGG  H     N    S1    110.60  3.000
 AGG  CA    N    S1    119.98  3.000
 AGG  HA    CA   C     108.49  3.000
 AGG  HA    CA   CB    107.72  3.000
 AGG  C     CA   CB    110.44  3.000
 AGG  HA    CA   N     109.56  3.000
 AGG  C     CA   N     110.97  3.000
 AGG  CB    CA   N     109.59  3.000
 AGG  HB2   CB   HB1   106.74  3.000
 AGG  HB2   CB   CG    109.58  3.000
 AGG  HB1   CB   CG    110.18  3.000
 AGG  HB2   CB   CA    107.88  3.000
 AGG  HB1   CB   CA    108.59  3.000
 AGG  CG    CB   CA    113.62  3.000
 AGG  CD2   CG   CD1   117.40  3.000
 AGG  CD2   CG   CB    120.76  3.000
 AGG  CD1   CG   CB    121.83  3.000
 AGG  HD1   CD1  CE1   118.94  3.000
 AGG  HD1   CD1  CG    119.62  3.000
 AGG  CE1   CD1  CG    121.44  3.000
 AGG  HE1   CE1  CZ    119.34  3.000
 AGG  HE1   CE1  CD1   120.28  3.000
 AGG  CZ    CE1  CD1   120.38  3.000
 AGG  CE2   CZ   OH    124.51  3.000
 AGG  CE2   CZ   CE1   119.05  3.000
 AGG  OH    CZ   CE1   116.44  3.000
 AGG  C11   OH   CZ    118.85  3.000
 AGG  HE2   CE2  CD2   118.84  3.000
 AGG  HE2   CE2  CZ    121.59  3.000
 AGG  CD2   CE2  CZ    119.57  3.000
 AGG  HD2   CD2  CE2   118.47  3.000
 AGG  HD2   CD2  CG    119.39  3.000
 AGG  CE2   CD2  CG    122.14  3.000
 AGG  OXT   C    O     127.62  3.000
 AGG  OXT   C    CA    116.76  3.000
 AGG  O     C    CA    115.61  3.000
 AGG  H112  C11  H111  107.28  3.000
 AGG  H112  C11  C12   110.53  3.000
 AGG  H111  C11  C12   109.81  3.000
 AGG  H112  C11  OH    110.57  3.000
 AGG  H111  C11  OH    110.19  3.000
 AGG  C12   C11  OH    108.46  3.000
 AGG  H122  C12  H121  106.91  3.000
 AGG  H122  C12  C13   109.30  3.000
 AGG  H121  C12  C13   109.85  3.000
 AGG  H122  C12  C11   109.10  3.000
 AGG  H121  C12  C11   109.93  3.000
 AGG  C13   C12  C11   111.63  3.000
 AGG  H132  C13  H131  106.18  3.000
 AGG  H132  C13  C14   109.66  3.000
 AGG  H131  C13  C14   109.92  3.000
 AGG  H132  C13  C12   109.79  3.000
 AGG  H131  C13  C12   108.99  3.000
 AGG  C14   C13  C12   112.13  3.000
 AGG  H142  C14  H141  105.86  3.000
 AGG  H142  C14  C15   109.03  3.000
 AGG  H141  C14  C15   108.69  3.000
 AGG  H142  C14  C13   109.13  3.000
 AGG  H141  C14  C13   108.87  3.000
 AGG  C15   C14  C13   114.88  3.000
 AGG  H15   C15  C19   107.57  3.000
 AGG  H15   C15  C16   107.72  3.000
 AGG  C19   C15  C16   109.15  3.000
 AGG  H15   C15  C14   108.26  3.000
 AGG  C19   C15  C14   113.09  3.000
 AGG  C16   C15  C14   110.85  3.000
 AGG  H162  C16  H161  106.89  3.000
 AGG  H162  C16  C17   109.01  3.000
 AGG  H161  C16  C17   109.68  3.000
 AGG  H162  C16  C15   109.25  3.000
 AGG  H161  C16  C15   110.23  3.000
 AGG  C17   C16  C15   111.65  3.000
 AGG  H172  C17  H171  106.76  3.000
 AGG  H172  C17  N18   108.82  3.000
 AGG  H171  C17  N18   112.46  3.000
 AGG  H172  C17  C16   110.11  3.000
 AGG  H171  C17  C16   108.77  3.000
 AGG  N18   C17  C16   109.86  3.000
 AGG  H18   N18  C18   109.42  3.000
 AGG  H18   N18  C17   109.50  3.000
 AGG  C18   N18  C17   111.39  3.000
 AGG  H182  C18  H181  106.75  3.000
 AGG  H182  C18  C19   109.99  3.000
 AGG  H181  C18  C19   108.49  3.000
 AGG  H182  C18  N18   108.95  3.000
 AGG  H181  C18  N18   112.31  3.000
 AGG  C19   C18  N18   110.27  3.000
 AGG  H192  C19  H191  106.90  3.000
 AGG  H192  C19  C18   108.83  3.000
 AGG  H191  C19  C18   109.41  3.000
 AGG  H192  C19  C15   111.05  3.000
 AGG  H191  C19  C15   109.35  3.000
 AGG  C18   C19  C15   111.19  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
 AGG  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 AGG  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 AGG  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 AGG  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 AGG  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 AGG  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 AGG  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 AGG  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 AGG  CONST_09  OH   CZ   CE1  CD1   180.00   0.0  0
 AGG  CONST_10  CD2  CE2  CZ   OH    180.00   0.0  0
 AGG  CONST_11  HE1  CE1  CD1  CG    180.00   0.0  0
 AGG  CONST_12  HE2  CE2  CD2  CG    180.00   0.0  0
 AGG  CONST_13  HD2  CD2  CG   CD1   180.00   0.0  0
 AGG  CONST_14  HD1  CD1  CE1  CZ    180.00   0.0  0
 AGG  Var_01    N18  C17  C16  C15   -57.05  30.0  1
 AGG  Var_02    N18  C18  C19  C15    57.14  30.0  1
 AGG  Var_03    C18  N18  C17  C16    61.32  30.0  1
 AGG  Var_04    C19  C18  N18  C17   -61.62  30.0  1
 AGG  Var_05    CD1  CG   CB   CA     82.13  30.0  2
 AGG  Var_06    C12  C11  OH   CZ   -171.36  30.0  3
 AGG  Var_07    C15  C14  C13  C12  -177.28  30.0  3
 AGG  Var_08    C4   C3   C2   C1    179.70  30.0  3
 AGG  Var_09    S1   C4   C3   C2    179.87  30.0  3
 AGG  Var_10    O1   S1   C4   C3    -64.06  30.0  3
 AGG  Var_11    CA   N    S1   C4     66.06  30.0  3
 AGG  Var_12    C13  C12  C11  OH    177.35  30.0  3
 AGG  Var_13    C14  C13  C12  C11  -175.82  30.0  3
 AGG  Var_14    H11  C1   C2   C3    179.12  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
 AGG  chir_01  CA   N    CB   C    negativ
 AGG  chir_02  C15  C14  C16  C19  negativ

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
 AGG  plan-1  CB   0.020
 AGG  plan-1  CG   0.020
 AGG  plan-1  CD1  0.020
 AGG  plan-1  CE1  0.020
 AGG  plan-1  CZ   0.020
 AGG  plan-1  OH   0.020
 AGG  plan-1  CE2  0.020
 AGG  plan-1  CD2  0.020
 AGG  plan-1  HD1  0.020
 AGG  plan-1  HE1  0.020
 AGG  plan-1  HE2  0.020
 AGG  plan-1  HD2  0.020
 AGG  plan-2  CA   0.020
 AGG  plan-2  C    0.020
 AGG  plan-2  O    0.020
 AGG  plan-2  OXT  0.020

