# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:59:06 2020
#   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  51  28  .  2022-09-22  2022-11-17
;
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   0.028  -2.6725  -2.8910   0.7171
 0MU  C2   C  CH2   0  -0.588  -4.1401  -2.0243   0.1293
 0MU  C3   C  CH1   0  -0.362  -4.1512  -0.5642   0.5740
 0MU  C3'  C  CH2   0  -0.147  -5.1266   0.1750  -0.3437
 0MU  C4   C  C     0   0.196  -2.7928   0.0923   0.5366
 0MU  C4'  C  C     0   0.521  -2.7057   1.4992   1.0731
 0MU  O4A  O  O     0  -0.426  -3.0601   1.7684   2.1902
 0MU  O4B  O  OH1   0  -0.575  -2.1447   2.3370   0.2253
 0MU  N5   N  N     0  -0.338  -1.6790  -0.3996   0.2068
 0MU  C6   C  CH1   0  -0.275  -1.5073  -1.7821  -0.1309
 0MU  C7   C  CH1   0  -0.133  -0.0825  -2.2133   0.2419
 0MU  C8   C  C1    0   0.155   0.1601  -3.6169  -0.3104
 0MU  O9   O  O     0  -0.368   0.2252  -3.8435  -1.4894
 0MU  N10  N  NH1   0  -0.654   0.8543  -1.2794  -0.3224
 0MU  C11  C  C     0   0.586   2.1712  -1.5388  -0.2694
 0MU  O12  O  O     0  -0.499   2.5848  -2.6109   0.1561
 0MU  C13  C  CH2   0  -0.570   3.0833  -0.4556  -0.7892
 0MU  C14  C  CH2   0  -0.428   4.3079  -0.2523   0.0963
 0MU  C15  C  CH2   0  -0.441   5.2216   0.8299  -0.4620
 0MU  C16  C  CH1   0  -0.217   6.4557   1.0759   0.4291
 0MU  N17  N  NH2   0  -0.785   7.3309  -0.0618   0.6127
 0MU  C18  C  C     0   0.547   7.2555   2.2251  -0.1500
 0MU  O19  O  O     0  -0.439   8.3113   2.1094  -0.7188
 0MU  O20  O  OH1   0  -0.595   6.6371   3.3900   0.0098
 0MU  H1   H  HCH2  0   0.291  -4.1797  -2.1091  -0.9589
 0MU  H3   H  HCH2  0   0.252  -4.7959   0.0978  -1.3825
 0MU  H4   H  HCH2  0   0.266  -6.1132  -0.2867  -0.2645
 0MU  H6   H  HOH1  0   0.489  -2.0450   3.2111   0.6342
 0MU  H9   H  HCH1  0   0.320  -1.6305  -1.8905  -1.2149
 0MU  H10  H  HCH1  0   0.290   0.0080  -2.2483   1.3333
 0MU  H11  H  H     0   0.221   0.2155  -4.4168   0.4442
 0MU  H12  H  HNH1  0   0.407   0.5223  -0.3496  -0.5318
 0MU  H13  H  HCH2  0   0.274   3.4012  -0.7523  -1.7939
 0MU  H14  H  HCH2  0   0.257   2.5373   0.4836  -0.9037
 0MU  H15  H  HCH2  0   0.237   3.9882   0.0270   1.1050
 0MU  H16  H  HCH2  0   0.231   4.8486  -1.1961   0.1846
 0MU  H17  H  HCH2  0   0.234   5.5581   0.5479  -1.4658
 0MU  H18  H  HCH2  0   0.239   4.6529   1.7570  -0.5689
 0MU  H19  H  HCH1  0   0.270   6.0998   1.3874   1.4167
 0MU  H20  H  HNH2  0   0.359   6.8404  -0.7880   1.1172
 0MU  H21  H  HNH2  0   0.345   7.5836  -0.4587  -0.2844
 0MU  H23  H  HOH1  0   0.481   7.1455   4.0967  -0.4155
 0MU  O3   O  O2    0  -0.462  -5.1800   1.5385   0.0575
 0MU  C12  C  C     0   0.575  -5.9199   2.3797  -0.6681
 0MU  O1   O  O     0  -0.444  -6.5815   2.0235  -1.6084
 0MU  C1   C  CH3   0  -0.769  -5.7954   3.7848  -0.1659
 0MU  H2   H  HCH3  0   0.273  -4.7824   4.1500  -0.3427
 0MU  H8   H  HCH3  0   0.267  -6.4965   4.4360  -0.6796
 0MU  H22  H  HCH3  0   0.274  -5.9746   3.8343   0.9075
 0MU  H24  H  HCH2  0   0.320  -5.0101  -2.5426   0.5300
 0MU  H25  H  HCH1  0   0.312  -4.5179  -0.5067   1.6035

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  1.202  0.020  1.202
 0MU  C13  C11  single  1.508  0.020  1.508
 0MU  C13  C14  single  1.525  0.020  1.525
 0MU  C8   C7   single  1.528  0.020  1.528
 0MU  N10  C11  single  1.343  0.020  1.343
 0MU  N10  C7   single  1.438  0.020  1.438
 0MU  C11  O12  double  1.225  0.020  1.225
 0MU  C14  C15  single  1.522  0.020  1.522
 0MU  C7   C6   single  1.535  0.020  1.535
 0MU  C15  C16  single  1.542  0.020  1.542
 0MU  O4A  C4'  double  1.203  0.020  1.203
 0MU  N5   C6   single  1.433  0.020  1.433
 0MU  N5   C4   double  1.261  0.020  1.261
 0MU  O4B  C4'  single  1.317  0.020  1.317
 0MU  O19  C18  double  1.205  0.020  1.205
 0MU  C6   S1   single  1.818  0.020  1.818
 0MU  C4'  C4   single  1.508  0.020  1.508
 0MU  C18  O20  single  1.329  0.020  1.329
 0MU  C18  C16  single  1.515  0.020  1.515
 0MU  C16  N17  single  1.447  0.020  1.447
 0MU  C4   C3   single  1.509  0.020  1.509
 0MU  S1   C2   single  1.803  0.020  1.803
 0MU  C3   C2   single  1.526  0.020  1.526
 0MU  C3   C3'  single  1.530  0.020  1.530
 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  O4B  H6   single  0.850  0.020  0.980
 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  O20  H23  single  0.850  0.020  0.980
 0MU  O3   C3'  single  1.422  0.020  1.422
 0MU  O3   C12  single  1.335  0.020  1.335
 0MU  C12  O1   double  1.204  0.020  1.204
 0MU  C12  C1   single  1.497  0.020  1.497
 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    94.38  3.000
 0MU  H24  C2   H1   107.49  3.000
 0MU  H24  C2   C3   110.01  3.000
 0MU  H1   C2   C3   111.37  3.000
 0MU  H24  C2   S1   107.55  3.000
 0MU  H1   C2   S1   108.48  3.000
 0MU  C3   C2   S1   111.77  3.000
 0MU  H25  C3   C4   107.58  3.000
 0MU  H25  C3   C3'  108.98  3.000
 0MU  C4   C3   C3'  110.41  3.000
 0MU  H25  C3   C2   109.08  3.000
 0MU  C3'  C3   C2   106.99  3.000
 0MU  C4   C3   C2   113.72  3.000
 0MU  O3   C3'  H4   110.54  3.000
 0MU  O3   C3'  H3   110.31  3.000
 0MU  H4   C3'  H3   108.20  3.000
 0MU  O3   C3'  C3   108.55  3.000
 0MU  H4   C3'  C3   109.16  3.000
 0MU  H3   C3'  C3   110.08  3.000
 0MU  N5   C4   C4'  113.94  3.000
 0MU  C4'  C4   C3   116.67  3.000
 0MU  N5   C4   C3   129.17  3.000
 0MU  O4B  C4'  O4A  125.52  3.000
 0MU  O4B  C4'  C4   112.89  3.000
 0MU  O4A  C4'  C4   121.49  3.000
 0MU  H6   O4B  C4'  110.22  3.000
 0MU  C6   N5   C4   122.92  3.000
 0MU  H9   C6   C7   108.46  3.000
 0MU  H9   C6   N5   108.35  3.000
 0MU  C7   C6   N5   108.97  3.000
 0MU  H9   C6   S1   109.19  3.000
 0MU  N5   C6   S1   113.68  3.000
 0MU  C7   C6   S1   108.08  3.000
 0MU  H10  C7   N10  110.96  3.000
 0MU  H10  C7   C8   108.52  3.000
 0MU  N10  C7   C8   110.57  3.000
 0MU  H10  C7   C6   109.13  3.000
 0MU  N10  C7   C6   109.09  3.000
 0MU  C8   C7   C6   108.53  3.000
 0MU  H11  C8   O9   122.16  3.000
 0MU  H11  C8   C7   115.33  3.000
 0MU  O9   C8   C7   122.43  3.000
 0MU  H12  N10  C11  120.57  3.000
 0MU  H12  N10  C7   117.73  3.000
 0MU  C11  N10  C7   119.85  3.000
 0MU  C13  C11  O12  122.95  3.000
 0MU  O12  C11  N10  120.90  3.000
 0MU  C13  C11  N10  116.13  3.000
 0MU  H14  C13  H13  106.38  3.000
 0MU  H14  C13  C14  110.35  3.000
 0MU  H13  C13  C14  109.62  3.000
 0MU  H14  C13  C11  110.57  3.000
 0MU  H13  C13  C11  107.29  3.000
 0MU  C14  C13  C11  112.41  3.000
 0MU  H16  C14  H15  106.91  3.000
 0MU  H16  C14  C15  110.31  3.000
 0MU  H15  C14  C15  109.39  3.000
 0MU  H16  C14  C13  109.24  3.000
 0MU  H15  C14  C13  109.55  3.000
 0MU  C15  C14  C13  111.33  3.000
 0MU  H18  C15  H17  106.77  3.000
 0MU  H18  C15  C16  109.74  3.000
 0MU  H17  C15  C16  108.95  3.000
 0MU  H18  C15  C14  109.06  3.000
 0MU  H17  C15  C14  109.71  3.000
 0MU  C16  C15  C14  112.45  3.000
 0MU  H19  C16  C18  107.49  3.000
 0MU  H19  C16  N17  107.81  3.000
 0MU  C18  C16  N17  109.00  3.000
 0MU  H19  C16  C15  107.84  3.000
 0MU  N17  C16  C15  115.59  3.000
 0MU  C18  C16  C15  108.82  3.000
 0MU  H21  N17  H20  106.35  3.000
 0MU  H21  N17  C16  110.28  3.000
 0MU  H20  N17  C16  109.55  3.000
 0MU  O20  C18  O19  123.29  3.000
 0MU  O20  C18  C16  111.92  3.000
 0MU  O19  C18  C16  124.76  3.000
 0MU  H23  O20  C18  110.03  3.000
 0MU  C12  O3   C3'  118.15  3.000
 0MU  C1   C12  O1   125.84  3.000
 0MU  C1   C12  O3   111.28  3.000
 0MU  O1   C12  O3   122.88  3.000
 0MU  H22  C1   H8   109.43  3.000
 0MU  H22  C1   H2   107.28  3.000
 0MU  H8   C1   H2   108.79  3.000
 0MU  H22  C1   C12  111.07  3.000
 0MU  H8   C1   C12  110.51  3.000
 0MU  H2   C1   C12  109.69  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  H6   O4B  C4'  C4   180.00   0.0  0
 0MU  CONST_02  C13  C11  N10  C7   180.00   0.0  0
 0MU  CONST_03  O12  C11  N10  C7     0.00   0.0  0
 0MU  CONST_04  H12  N10  C11  O12  180.00   0.0  0
 0MU  CONST_05  H23  O20  C18  C16  180.00   0.0  0
 0MU  Var_01    O4A  C4'  C4   C3    56.07  30.0  2
 0MU  Var_02    O1   C12  O3   C3'    3.09  30.0  3
 0MU  Var_03    C14  C13  C11  N10  137.98  30.0  2
 0MU  Var_04    C15  C14  C13  C11  179.10  30.0  3
 0MU  Var_05    C16  C15  C14  C13  178.89  30.0  3
 0MU  Var_06    H2   C1   C12  O3    67.35  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-2  H6   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-3  H23  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

