# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:59:40 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (2~{R},4~{R})-4-[2-[(~{Z})-azanylmethylideneamino]ethylsulfanyl]-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H](C=O)[C@H]1C[C@@H](SCCN=CN)C(=N1)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
 ID1  ID1  '(2~{R},4~{R})-4-[2-[(~{Z})-azanylmethylideneamino]ethylsulfanyl]-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid'  ligand  39  20  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ID1
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
 ID1  C7   C  C1    0   0.203  -0.7077   1.3322   0.7371
 ID1  C2   C  CR15  0  -0.427   0.2057  -1.3908  -1.2437
 ID1  C6   C  CH1   0  -0.419  -1.7686   1.3588  -0.3303
 ID1  C5   C  CR15  0  -0.111  -1.6522   0.1695  -1.3072
 ID1  C3   C  CR5   0   0.144  -1.1097  -1.9069  -0.7216
 ID1  O7   O  O     0  -0.378   0.2015   2.1256   0.7965
 ID1  C61  C  CH1   0   0.057  -3.1622   1.4344   0.3286
 ID1  O62  O  OH1   0  -0.657  -4.1856   1.3532  -0.6365
 ID1  C62  C  CH3   0  -0.695  -3.3054   2.6808   1.1896
 ID1  N4   N  N     0  -0.307  -2.0700  -1.0861  -0.7043
 ID1  C31  C  C     0   0.517  -1.2501  -3.3038  -0.2130
 ID1  O31  O  O     0  -0.410  -0.3532  -4.1033  -0.2914
 ID1  O32  O  OH1   0  -0.575  -2.4375  -3.5444   0.3053
 ID1  S21  S  S2    0  -0.006   1.2627  -1.2181   0.2407
 ID1  C22  C  CH2   0  -0.547   2.6575  -0.2392  -0.3754
 ID1  C23  C  CH2   0  -0.333   3.5570   0.1075   0.8125
 ID1  N24  N  N     0  -0.441   4.6857   0.9061   0.3950
 ID1  C25  C  C1    0   0.112   4.5345   2.1717   0.3101
 ID1  N26  N  NH2   0  -0.799   3.4388   2.9283   0.5310
 ID1  C1   C  CH2   0  -0.484  -0.2467  -0.0814  -1.8919
 ID1  H1   H  H     0   0.200  -0.8252   0.5469   1.5017
 ID1  H2   H  HCR5  0   0.315   0.6882  -2.0695  -1.9472
 ID1  H3   H  HCH1  0   0.271  -1.6055   2.2622  -0.9288
 ID1  H4   H  HCR5  0   0.284  -2.3603   0.3852  -2.1089
 ID1  H6   H  HCH1  0   0.237  -3.2898   0.5524   0.9624
 ID1  H7   H  HOH1  0   0.446  -4.1618   2.1532  -1.1735
 ID1  H8   H  HCH3  0   0.231  -3.1513   3.5893   0.6022
 ID1  H9   H  HCH3  0   0.249  -4.3017   2.7241   1.6300
 ID1  H10  H  HCH3  0   0.236  -2.5883   2.6929   2.0121
 ID1  H13  H  HOH1  0   0.492  -2.4825  -4.4608   0.6184
 ID1  H14  H  HCH2  0   0.273   3.2141  -0.8071  -1.1220
 ID1  H15  H  HCH2  0   0.260   2.2834   0.6720  -0.8438
 ID1  H16  H  HCH2  0   0.208   2.9459   0.5819   1.5937
 ID1  H17  H  HCH2  0   0.243   3.9329  -0.8211   1.2486
 ID1  H18  H  H     0   0.251   5.3958   2.7581  -0.0035
 ID1  H19  H  HNH2  0   0.404   2.5875   2.5533   0.9154
 ID1  H20  H  HNH2  0   0.403   3.5389   3.9267   0.5718
 ID1  H21  H  HCH2  0   0.269   0.4405   0.7500  -1.7428
 ID1  H22  H  HCH2  0   0.285  -0.3224  -0.2337  -2.9690

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
 ID1  O31  C31  double  1.204  0.020  1.204
 ID1  C31  O32  single  1.318  0.020  1.318
 ID1  C31  C3   single  1.493  0.020  1.493
 ID1  C7   C6   single  1.505  0.020  1.505
 ID1  C7   O7   double  1.208  0.020  1.208
 ID1  C3   N4   double  1.263  0.020  1.263
 ID1  C3   C2   single  1.506  0.020  1.506
 ID1  N4   C5   single  1.454  0.020  1.454
 ID1  S21  C2   single  1.830  0.020  1.830
 ID1  S21  C22  single  1.812  0.020  1.812
 ID1  C6   C5   single  1.543  0.020  1.543
 ID1  C6   C61  single  1.543  0.020  1.543
 ID1  C62  C61  single  1.522  0.020  1.522
 ID1  C2   C1   single  1.529  0.020  1.529
 ID1  C5   C1   single  1.543  0.020  1.543
 ID1  C61  O62  single  1.409  0.020  1.409
 ID1  C22  C23  single  1.530  0.020  1.530
 ID1  N24  C23  single  1.444  0.020  1.444
 ID1  N24  C25  double  1.277  0.020  1.277
 ID1  C25  N26  single  1.350  0.020  1.350
 ID1  C7   H1   single  0.930  0.020  1.080
 ID1  C2   H2   single  0.970  0.020  1.090
 ID1  C6   H3   single  0.970  0.020  1.090
 ID1  C5   H4   single  0.970  0.020  1.090
 ID1  C61  H6   single  0.970  0.020  1.090
 ID1  O62  H7   single  0.850  0.020  0.980
 ID1  C62  H8   single  0.970  0.020  1.090
 ID1  C62  H9   single  0.970  0.020  1.090
 ID1  C62  H10  single  0.970  0.020  1.090
 ID1  O32  H13  single  0.850  0.020  0.980
 ID1  C22  H14  single  0.970  0.020  1.090
 ID1  C22  H15  single  0.970  0.020  1.090
 ID1  C23  H16  single  0.970  0.020  1.090
 ID1  C23  H17  single  0.970  0.020  1.090
 ID1  C25  H18  single  0.930  0.020  1.080
 ID1  N26  H19  single  0.860  0.020  1.020
 ID1  N26  H20  single  0.860  0.020  1.020
 ID1  C1   H21  single  0.970  0.020  1.090
 ID1  C1   H22  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
 ID1  H1   C7   O7   120.92  3.000
 ID1  H1   C7   C6   115.43  3.000
 ID1  O7   C7   C6   123.63  3.000
 ID1  H2   C2   C1   112.98  3.000
 ID1  H2   C2   S21  109.05  3.000
 ID1  C1   C2   S21  115.70  3.000
 ID1  H2   C2   C3   113.39  3.000
 ID1  C1   C2   C3   100.48  3.000
 ID1  S21  C2   C3   104.81  3.000
 ID1  H3   C6   C61  109.10  3.000
 ID1  H3   C6   C5   106.16  3.000
 ID1  C61  C6   C5   112.09  3.000
 ID1  H3   C6   C7   107.27  3.000
 ID1  C61  C6   C7   109.55  3.000
 ID1  C5   C6   C7   112.46  3.000
 ID1  H4   C5   C1   110.18  3.000
 ID1  H4   C5   N4   106.79  3.000
 ID1  C1   C5   N4   106.17  3.000
 ID1  H4   C5   C6   105.29  3.000
 ID1  C1   C5   C6   115.72  3.000
 ID1  N4   C5   C6   112.41  3.000
 ID1  C31  C3   N4   122.12  3.000
 ID1  N4   C3   C2   116.48  3.000
 ID1  C31  C3   C2   121.38  3.000
 ID1  H6   C61  C62  108.77  3.000
 ID1  H6   C61  O62  105.41  3.000
 ID1  C62  C61  O62  111.49  3.000
 ID1  H6   C61  C6   108.26  3.000
 ID1  O62  C61  C6   111.14  3.000
 ID1  C62  C61  C6   111.51  3.000
 ID1  H7   O62  C61  108.41  3.000
 ID1  H10  C62  H9   107.20  3.000
 ID1  H10  C62  H8   107.66  3.000
 ID1  H9   C62  H8   108.24  3.000
 ID1  H10  C62  C61  111.94  3.000
 ID1  H9   C62  C61  110.31  3.000
 ID1  H8   C62  C61  111.32  3.000
 ID1  C3   N4   C5   109.69  3.000
 ID1  O32  C31  O31  125.14  3.000
 ID1  O32  C31  C3   112.93  3.000
 ID1  O31  C31  C3   121.93  3.000
 ID1  H13  O32  C31  109.97  3.000
 ID1  C22  S21  C2   102.69  3.000
 ID1  H15  C22  H14  108.43  3.000
 ID1  H15  C22  C23  110.23  3.000
 ID1  H14  C22  C23  110.46  3.000
 ID1  H15  C22  S21  109.47  3.000
 ID1  H14  C22  S21  110.13  3.000
 ID1  C23  C22  S21  108.12  3.000
 ID1  H17  C23  H16  105.93  3.000
 ID1  H17  C23  N24  108.45  3.000
 ID1  H16  C23  N24  113.65  3.000
 ID1  H17  C23  C22  108.64  3.000
 ID1  H16  C23  C22  108.83  3.000
 ID1  N24  C23  C22  111.12  3.000
 ID1  C25  N24  C23  118.33  3.000
 ID1  H18  C25  N26  112.81  3.000
 ID1  H18  C25  N24  117.35  3.000
 ID1  N26  C25  N24  129.83  3.000
 ID1  H20  N26  H19  116.05  3.000
 ID1  H20  N26  C25  118.88  3.000
 ID1  H19  N26  C25  122.70  3.000
 ID1  H22  C1   H21  106.60  3.000
 ID1  H22  C1   C5   109.50  3.000
 ID1  H21  C1   C5   113.50  3.000
 ID1  H22  C1   C2   108.64  3.000
 ID1  H21  C1   C2   114.14  3.000
 ID1  C5   C1   C2   104.36  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
 ID1  CONST_01  H13  O32  C31  C3    180.00   0.0  0
 ID1  CONST_02  N26  C25  N24  C23     0.00   0.0  0
 ID1  CONST_03  H18  C25  N24  C23   180.00   0.0  0
 ID1  CONST_04  H19  N26  C25  N24     0.00   0.0  0
 ID1  CONST_05  H20  N26  C25  N24   180.00   0.0  0
 ID1  Var_01    C31  C3   N4   C5   -177.82  30.0  1
 ID1  Var_02    O31  C31  C3   C2     -5.73  30.0  2
 ID1  Var_03    C23  C22  S21  C2    174.10  30.0  3
 ID1  Var_04    N24  C23  C22  S21  -179.25  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
 ID1  chir_01  C2   C3   S21  C1   positiv
 ID1  chir_02  C6   C61  C5   C7   positiv
 ID1  chir_03  C5   N4   C1   C6   positiv
 ID1  chir_04  C61  O62  C6   C62  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
 ID1  plan-1  C23  0.020
 ID1  plan-1  N24  0.020
 ID1  plan-1  C25  0.020
 ID1  plan-1  N26  0.020
 ID1  plan-1  H18  0.020
 ID1  plan-1  H19  0.020
 ID1  plan-1  H20  0.020
 ID1  plan-2  C3   0.020
 ID1  plan-2  C31  0.020
 ID1  plan-2  O31  0.020
 ID1  plan-2  O32  0.020
 ID1  plan-2  H13  0.020
 ID1  plan-3  C7   0.020
 ID1  plan-3  C6   0.020
 ID1  plan-3  O7   0.020
 ID1  plan-3  H1   0.020

