# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 20:43:26 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OC[C@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=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
 0MU  0MU  "(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid"  D-peptide  49  28  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0MU
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
 0MU  S1   S  S2     0   0.000  -2.7095  -2.8803   0.7269
 0MU  C2   C  CH2    0  -0.590  -4.1587  -2.0329   0.0657
 0MU  C3   C  CH1    0  -0.335  -4.1900  -0.5738   0.5032
 0MU  C3'  C  CH2    0  -0.168  -5.2080   0.1423  -0.3893
 0MU  C4   C  C      0   0.170  -2.8502   0.1282   0.4436
 0MU  C4'  C  C      0   0.412  -2.8378   1.6076   0.8143
 0MU  O4A  O  O      0  -0.594  -3.0132   1.8242   2.0245
 0MU  O4B  O  OC    -1  -0.594  -2.6377   2.4163  -0.1051
 0MU  N5   N  N      0  -0.387  -1.7241  -0.3809   0.1600
 0MU  C6   C  CH1    0  -0.255  -1.5286  -1.7725  -0.1085
 0MU  C7   C  CH1    0  -0.134  -0.1128  -2.1799   0.3244
 0MU  C8   C  C1     0   0.155   0.1633  -3.5923  -0.1819
 0MU  O9   O  O      0  -0.373   0.2851  -3.8527  -1.3501
 0MU  N10  N  NH1    0  -0.652   0.8290  -1.2475  -0.2339
 0MU  C11  C  C      0   0.584   2.1471  -1.4848  -0.1407
 0MU  O12  O  O      0  -0.503   2.5663  -2.5395   0.3231
 0MU  C13  C  CH2    0  -0.568   3.0563  -0.4055  -0.6751
 0MU  C14  C  CH2    0  -0.426   4.3005  -0.2019   0.1820
 0MU  C15  C  CH2    0  -0.428   5.2371   0.8409  -0.4147
 0MU  C16  C  CH1    0  -0.204   6.5071   1.0874   0.4181
 0MU  N17  N  NH2    0  -0.800   7.3719  -0.0729   0.5671
 0MU  C18  C  C      0   0.404   7.2812   2.2600  -0.2226
 0MU  O19  O  O      0  -0.609   8.2479   1.9713  -0.9558
 0MU  O20  O  OC    -1  -0.621   6.8429   3.4046   0.0116
 0MU  H1   H  HCH2   0   0.281  -4.1482  -2.1242  -1.0233
 0MU  H3   H  HCH2   0   0.249  -4.8203   0.2427  -1.4042
 0MU  H4   H  HCH2   0   0.256  -6.1242  -0.4511  -0.4392
 0MU  H9   H  HCH1   0   0.296  -1.6086  -1.9379  -1.1896
 0MU  H10  H  HCH1   0   0.282  -0.0506  -2.1934   1.4170
 0MU  H11  H  H      0   0.216   0.1872  -4.3727   0.5951
 0MU  H12  H  HNH1   0   0.403   0.4821  -0.3280  -0.4661
 0MU  H13  H  HCH2   0   0.269   3.3544  -0.7074  -1.6849
 0MU  H14  H  HCH2   0   0.253   2.5107   0.5345  -0.7866
 0MU  H15  H  HCH2   0   0.227   4.0062   0.1088   1.1894
 0MU  H16  H  HCH2   0   0.218   4.8139  -1.1600   0.2879
 0MU  H17  H  HCH2   0   0.209   5.5294   0.5346  -1.4265
 0MU  H18  H  HCH2   0   0.214   4.6949   1.7853  -0.5193
 0MU  H19  H  HCH1   0   0.199   6.1858   1.4022   1.4182
 0MU  H20  H  HNH2   0   0.332   6.8277  -0.8931   0.8027
 0MU  H21  H  HNH2   0   0.326   7.8063  -0.2608  -0.3281
 0MU  O3   O  O2     0  -0.456  -5.5272   1.4097   0.1694
 0MU  C12  C  C      0   0.572  -5.5927   2.4870  -0.6137
 0MU  O1   O  O      0  -0.453  -5.5385   2.4469  -1.8164
 0MU  C1   C  CH3    0  -0.774  -5.7874   3.7268   0.2040
 0MU  H2   H  HCH3   0   0.272  -5.0385   3.7879   0.9923
 0MU  H8   H  HCH3   0   0.256  -5.7276   4.6103  -0.4254
 0MU  H22  H  HCH3   0   0.269  -6.7678   3.7060   0.6828
 0MU  H24  H  HCH2   0   0.307  -5.0431  -2.5559   0.4285
 0MU  H25  H  HCH1   0   0.291  -4.5385  -0.5251   1.5396

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
 0MU  O9   C8   double  1.203  0.020  1.203
 0MU  C13  C11  single  1.509  0.020  1.509
 0MU  C13  C14  single  1.524  0.020  1.524
 0MU  C8   C7   single  1.526  0.020  1.526
 0MU  N10  C11  single  1.343  0.020  1.343
 0MU  N10  C7   single  1.438  0.020  1.438
 0MU  C11  O12  double  1.226  0.020  1.226
 0MU  C14  C15  single  1.523  0.020  1.523
 0MU  C7   C6   single  1.536  0.020  1.536
 0MU  C15  C16  single  1.539  0.020  1.539
 0MU  O4A  C4'  deloc   1.242  0.020  1.242
 0MU  N5   C6   single  1.431  0.020  1.431
 0MU  N5   C4   double  1.268  0.020  1.268
 0MU  O4B  C4'  deloc   1.241  0.020  1.241
 0MU  O19  C18  deloc   1.247  0.020  1.247
 0MU  C6   S1   single  1.822  0.020  1.822
 0MU  C4'  C4   single  1.525  0.020  1.525
 0MU  C18  O20  deloc   1.248  0.020  1.248
 0MU  C18  C16  single  1.544  0.020  1.544
 0MU  C16  N17  single  1.455  0.020  1.455
 0MU  C4   C3   single  1.514  0.020  1.514
 0MU  S1   C2   single  1.804  0.020  1.804
 0MU  C3   C2   single  1.524  0.020  1.524
 0MU  C3   C3'  single  1.532  0.020  1.532
 0MU  C2   H1   single  0.970  0.020  1.090
 0MU  C3'  H3   single  0.970  0.020  1.090
 0MU  C3'  H4   single  0.970  0.020  1.090
 0MU  C6   H9   single  0.970  0.020  1.090
 0MU  C7   H10  single  0.970  0.020  1.090
 0MU  C8   H11  single  0.930  0.020  1.080
 0MU  N10  H12  single  0.860  0.020  1.020
 0MU  C13  H13  single  0.970  0.020  1.090
 0MU  C13  H14  single  0.970  0.020  1.090
 0MU  C14  H15  single  0.970  0.020  1.090
 0MU  C14  H16  single  0.970  0.020  1.090
 0MU  C15  H17  single  0.970  0.020  1.090
 0MU  C15  H18  single  0.970  0.020  1.090
 0MU  C16  H19  single  0.970  0.020  1.090
 0MU  N17  H20  single  0.890  0.020  1.040
 0MU  N17  H21  single  0.890  0.020  1.040
 0MU  O3   C3'  single  1.421  0.020  1.421
 0MU  O3   C12  single  1.333  0.020  1.333
 0MU  C12  O1   double  1.205  0.020  1.205
 0MU  C12  C1   single  1.498  0.020  1.498
 0MU  C1   H2   single  0.970  0.020  1.090
 0MU  C1   H8   single  0.970  0.020  1.090
 0MU  C1   H22  single  0.970  0.020  1.090
 0MU  C2   H24  single  0.970  0.020  1.090
 0MU  C3   H25  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
 0MU  C6   S1   C2    93.84  3.000
 0MU  H24  C2   H1   107.42  3.000
 0MU  H24  C2   C3   110.33  3.000
 0MU  H1   C2   C3   111.49  3.000
 0MU  H24  C2   S1   107.73  3.000
 0MU  H1   C2   S1   108.56  3.000
 0MU  C3   C2   S1   111.17  3.000
 0MU  H25  C3   C4   107.36  3.000
 0MU  H25  C3   C3'  108.63  3.000
 0MU  C4   C3   C3'  110.40  3.000
 0MU  H25  C3   C2   108.72  3.000
 0MU  C3'  C3   C2   107.11  3.000
 0MU  C4   C3   C2   114.49  3.000
 0MU  O3   C3'  H4   108.29  3.000
 0MU  O3   C3'  H3   111.31  3.000
 0MU  H4   C3'  H3   107.78  3.000
 0MU  O3   C3'  C3   109.70  3.000
 0MU  H4   C3'  C3   109.27  3.000
 0MU  H3   C3'  C3   110.42  3.000
 0MU  N5   C4   C4'  115.88  3.000
 0MU  C4'  C4   C3   116.58  3.000
 0MU  N5   C4   C3   127.50  3.000
 0MU  O4B  C4'  O4A  129.14  3.000
 0MU  O4B  C4'  C4   116.97  3.000
 0MU  O4A  C4'  C4   113.88  3.000
 0MU  C6   N5   C4   123.63  3.000
 0MU  H9   C6   C7   107.77  3.000
 0MU  H9   C6   N5   108.77  3.000
 0MU  C7   C6   N5   109.34  3.000
 0MU  H9   C6   S1   108.24  3.000
 0MU  N5   C6   S1   114.63  3.000
 0MU  C7   C6   S1   107.88  3.000
 0MU  H10  C7   N10  111.00  3.000
 0MU  H10  C7   C8   108.04  3.000
 0MU  N10  C7   C8   110.66  3.000
 0MU  H10  C7   C6   109.70  3.000
 0MU  N10  C7   C6   108.80  3.000
 0MU  C8   C7   C6   108.60  3.000
 0MU  H11  C8   O9   121.96  3.000
 0MU  H11  C8   C7   115.20  3.000
 0MU  O9   C8   C7   122.75  3.000
 0MU  H12  N10  C11  120.94  3.000
 0MU  H12  N10  C7   117.04  3.000
 0MU  C11  N10  C7   120.10  3.000
 0MU  C13  C11  O12  122.90  3.000
 0MU  O12  C11  N10  120.93  3.000
 0MU  C13  C11  N10  116.14  3.000
 0MU  H14  C13  H13  106.20  3.000
 0MU  H14  C13  C14  110.49  3.000
 0MU  H13  C13  C14  109.46  3.000
 0MU  H14  C13  C11  110.52  3.000
 0MU  H13  C13  C11  107.06  3.000
 0MU  C14  C13  C11  112.84  3.000
 0MU  H16  C14  H15  106.63  3.000
 0MU  H16  C14  C15  110.45  3.000
 0MU  H15  C14  C15  109.36  3.000
 0MU  H16  C14  C13  108.73  3.000
 0MU  H15  C14  C13  109.63  3.000
 0MU  C15  C14  C13  111.90  3.000
 0MU  H18  C15  H17  106.56  3.000
 0MU  H18  C15  C16  108.81  3.000
 0MU  H17  C15  C16  108.91  3.000
 0MU  H18  C15  C14  108.89  3.000
 0MU  H17  C15  C14  109.52  3.000
 0MU  C16  C15  C14  113.90  3.000
 0MU  H19  C16  C18  107.89  3.000
 0MU  H19  C16  N17  108.05  3.000
 0MU  C18  C16  N17  110.50  3.000
 0MU  H19  C16  C15  107.32  3.000
 0MU  N17  C16  C15  114.73  3.000
 0MU  C18  C16  C15  108.11  3.000
 0MU  H21  N17  H20  106.62  3.000
 0MU  H21  N17  C16  108.21  3.000
 0MU  H20  N17  C16  110.52  3.000
 0MU  O20  C18  O19  126.51  3.000
 0MU  O20  C18  C16  116.27  3.000
 0MU  O19  C18  C16  117.17  3.000
 0MU  C12  O3   C3'  120.04  3.000
 0MU  C1   C12  O1   125.34  3.000
 0MU  C1   C12  O3   110.76  3.000
 0MU  O1   C12  O3   123.87  3.000
 0MU  H22  C1   H8   108.61  3.000
 0MU  H22  C1   H2   107.54  3.000
 0MU  H8   C1   H2   109.63  3.000
 0MU  H22  C1   C12  109.91  3.000
 0MU  H8   C1   C12  110.46  3.000
 0MU  H2   C1   C12  110.62  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
 0MU  CONST_01  C13  C11  N10  C7    180.00   0.0  0
 0MU  CONST_02  O12  C11  N10  C7      0.00   0.0  0
 0MU  CONST_03  H12  N10  C11  O12   180.00   0.0  0
 0MU  CONST_04  H12  N10  C11  C13     0.00   0.0  0
 0MU  Var_01    C6   N5   C4   C3     -2.69  30.0  1
 0MU  Var_02    C6   S1   C2   C3    -60.27  30.0  1
 0MU  Var_03    C6   N5   C4   C4'   174.96  30.0  1
 0MU  Var_04    H1   C2   S1   C6     62.72  30.0  1
 0MU  Var_05    H24  C2   S1   C6    178.75  30.0  1
 0MU  Var_06    O4A  C4'  C4   C3     71.19  30.0  2
 0MU  Var_07    O4B  C4'  C4   C3   -109.90  30.0  2
 0MU  Var_08    N5   C4   C4'  O4A  -106.72  30.0  2
 0MU  Var_09    N5   C4   C4'  O4B    72.19  30.0  2
 0MU  Var_10    C12  O3   C3'  C3    135.76  30.0  1
 0MU  Var_11    O1   C12  O3   C3'     8.37  30.0  3
 0MU  Var_12    C1   C12  O3   C3'  -173.55  30.0  3
 0MU  Var_13    C14  C13  C11  N10   141.30  30.0  1
 0MU  Var_14    C15  C14  C13  C11   177.07  30.0  3
 0MU  Var_15    C14  C13  C11  O12   -40.58  30.0  1
 0MU  Var_16    C16  C15  C14  C13   179.75  30.0  3
 0MU  Var_17    H13  C13  C11  N10   -98.22  30.0  1
 0MU  Var_18    H14  C13  C11  N10    17.02  30.0  1
 0MU  Var_19    H15  C14  C13  C11   -61.41  30.0  3
 0MU  Var_20    H16  C14  C13  C11    54.80  30.0  3
 0MU  Var_21    H13  C13  C11  O12    79.91  30.0  1
 0MU  Var_22    H14  C13  C11  O12  -164.85  30.0  1
 0MU  Var_23    H17  C15  C14  C13   -58.03  30.0  3
 0MU  Var_24    H18  C15  C14  C13    58.13  30.0  3
 0MU  Var_25    H13  C13  C14  C15    57.97  30.0  1
 0MU  Var_26    H14  C13  C14  C15   -58.64  30.0  1
 0MU  Var_27    H15  C14  C15  C16    58.08  30.0  1
 0MU  Var_28    H16  C14  C15  C16   -58.97  30.0  1
 0MU  Var_29    C12  O3   C3'  H3     13.25  30.0  1
 0MU  Var_30    C12  O3   C3'  H4   -105.06  30.0  1
 0MU  Var_31    H2   C1   C12  O3     52.04  30.0  3
 0MU  Var_32    H8   C1   C12  O3    173.60  30.0  3
 0MU  Var_33    H22  C1   C12  O3    -66.57  30.0  3
 0MU  Var_34    H2   C1   C12  O1   -129.92  30.0  3
 0MU  Var_35    H8   C1   C12  O1     -8.35  30.0  3
 0MU  Var_36    H22  C1   C12  O1    111.48  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
 0MU  chir_01  C3   C4   C2   C3'  positiv
 0MU  chir_02  C6   S1   N5   C7   negativ
 0MU  chir_03  C7   N10  C6   C8   negativ
 0MU  chir_04  C16  C15  C18  N17  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
 0MU  plan-1  C7   0.020
 0MU  plan-1  N10  0.020
 0MU  plan-1  C11  0.020
 0MU  plan-1  O12  0.020
 0MU  plan-1  C13  0.020
 0MU  plan-1  H12  0.020
 0MU  plan-2  C4   0.020
 0MU  plan-2  C4'  0.020
 0MU  plan-2  O4A  0.020
 0MU  plan-2  O4B  0.020
 0MU  plan-3  C16  0.020
 0MU  plan-3  C18  0.020
 0MU  plan-3  O19  0.020
 0MU  plan-3  O20  0.020
 0MU  plan-4  C7   0.020
 0MU  plan-4  C8   0.020
 0MU  plan-4  O9   0.020
 0MU  plan-4  H11  0.020
 0MU  plan-5  O3   0.020
 0MU  plan-5  C12  0.020
 0MU  plan-5  O1   0.020
 0MU  plan-5  C1   0.020

