# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 10:49:29 2020
#   Inital geometry file: a 256 line input string
#   Ligand name: (6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C@@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)C)c(Cl)c4
#
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
 ROM  ROM  (6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium  ligand  105  60  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ROM
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
 ROM  C1'   C   CH1   0   0.308  -0.0756  -3.7360  -4.1082
 ROM  C2'   C   CH1   0  -0.008   1.2196  -3.5572  -3.3396
 ROM  C3'   C   CH1   0  -0.049   2.3975  -3.8613  -4.2572
 ROM  C4'   C   CH1   0  -0.078   2.2722  -5.1941  -5.0305
 ROM  C5'   C   CT    0   0.206   0.8436  -5.3807  -5.6396
 ROM  O5'   O   O2    0  -0.511  -0.0954  -5.0390  -4.6145
 ROM  O2'   O   OH1   0  -0.665   1.3437  -2.2937  -2.7418
 ROM  O3'   O   OH1   0  -0.686   2.5504  -2.7760  -5.1463
 ROM  N4'   N   NT    0  -0.446   3.3823  -5.2162  -5.9931
 ROM  C6D   C   CH3   0  -0.667   0.5036  -6.8496  -5.8888
 ROM  O9    O   O2    0  -0.503  -1.1301  -3.5977  -3.2173
 ROM  C6B   C   CH3   0  -0.705   0.5744  -4.5573  -6.8994
 ROM  C4D   C   CH3   0  -0.534   3.3984  -6.3292  -6.9281
 ROM  C4B   C   CH3   0  -0.537   4.6781  -5.1753  -5.3199
 ROM  C'8   C   CR16  0  -0.415  -4.4495   0.2178   2.7590
 ROM  C'7   C   CR6   0   0.424  -4.3353   1.5864   2.9691
 ROM  C'6   C   CR16  0  -0.499  -3.1074   2.1202   3.3471
 ROM  C'5   C   CR66  0   0.397  -2.0232   1.2781   3.5149
 ROM  C15   C   CR66  0   0.325  -2.1147  -0.0943   3.3175
 ROM  C'9   C   CR6   0  -0.155  -3.3547  -0.6257   2.9288
 ROM  O'4   O   O     0  -0.481  -0.8568   1.8535   3.8828
 ROM  C'3   C   CR6   0   0.270   0.2792   1.1223   4.0672
 ROM  C'2   C   CR6   0   0.498   0.2291  -0.3536   3.8729
 ROM  N'1   N   NR16  0  -0.758  -0.9722  -0.8551   3.5124
 ROM  C1B   C   C2    0  -0.626   1.4021   1.7391   4.4168
 ROM  O'2   O   O     0  -0.444   1.2097  -1.0545   4.0311
 ROM  O13   O   O2    0  -0.476  -4.7108  -2.4186   2.2867
 ROM  C7X   C   CH3   0  -0.443  -5.3814   3.7145   2.9948
 ROM  C3    C   CR16  0  -0.390  -4.1548  -3.2172  -0.4046
 ROM  C2    C   CR56  0   0.178  -3.6082  -3.6253  -1.6125
 ROM  C7    C   CR56  0  -0.029  -3.2110  -4.9588  -1.8005
 ROM  C6    C   CR16  0  -0.280  -3.2522  -5.8554  -0.7508
 ROM  C5    C   CR16  0  -0.284  -3.7671  -5.4350   0.4683
 ROM  C4    C   CR6   0   0.095  -4.2477  -4.1388   0.6343
 ROM  C1    C   CR55  0   0.120  -3.3728  -2.9274  -2.8560
 ROM  C12   C   CR15  0  -0.293  -3.9382  -1.9844  -3.6146
 ROM  C9    C   C     0   0.081  -2.4528  -3.7927  -3.7013
 ROM  C8    C   CR15  0   0.005  -2.8864  -5.2077  -3.2550
 ROM  C13   C   CH1   0  -0.061  -4.9375  -3.7808   1.9244
 ROM  C10   C   CR15  0  -0.249  -2.6918  -3.2664  -5.0886
 ROM  C11   C   CR15  0  -0.239  -3.4937  -2.1958  -5.0013
 ROM  C14   C   CH2   0  -0.200  -6.4544  -3.8835   1.7842
 ROM  O15   O   O2    0  -0.442  -6.7279  -5.2520   1.4890
 ROM  C16   C   C     0   0.613  -7.8470  -5.5549   0.8534
 ROM  C17   C   CH2   0  -0.567  -7.9756  -7.0403   0.6059
 ROM  C18   C   CH1   0  -0.211  -8.3901  -7.2990  -0.8423
 ROM  C20   C   CR16  0  -0.314  -6.2071  -7.7840  -2.0210
 ROM  C21   C   CR6   0  -0.112  -5.1587  -7.3335  -2.8076
 ROM  C22   C   CR6   0   0.342  -5.1303  -6.0531  -3.3432
 ROM  C23   C   CR6   0   0.351  -6.2617  -5.2434  -3.1771
 ROM  C24   C   CR16  0  -0.429  -7.3319  -5.6980  -2.4170
 ROM  C19   C   CR6   0   0.139  -7.2905  -6.9443  -1.8079
 ROM  O25   O   O2    0  -0.477  -4.0621  -5.5693  -4.0127
 ROM  N18   N   NT3   1  -0.792  -8.7968  -8.7246  -0.9861
 ROM  O23   O   OH1   0  -0.599  -6.2496  -4.0470  -3.7697
 ROM  CL21  CL  CL    0  -0.078  -3.8171  -8.3788  -3.1063
 ROM  O16   O   O     0  -0.433  -8.6811  -4.7520   0.5245
 ROM  H1'   H   HCH1  0   0.198  -0.1593  -2.9945  -4.9177
 ROM  H2'   H   HCH1  0   0.245   1.2229  -4.2927  -2.5279
 ROM  H3'   H   HCH1  0   0.240   3.2762  -3.9372  -3.6032
 ROM  H4'   H   HCH1  0   0.224   2.3918  -6.0009  -4.2861
 ROM  H2'2  H   HOH1  0   0.447   1.4879  -1.6404  -3.4359
 ROM  H3'2  H   HOH1  0   0.454   2.9949  -3.1325  -5.9307
 ROM  H6B1  H   HCH3  0   0.242  -0.5565  -6.9373  -6.1316
 ROM  H6B3  H   HCH3  0   0.235   1.0622  -7.2780  -6.7139
 ROM  H6B2  H   HCH3  0   0.236   0.6996  -7.4509  -5.0001
 ROM  H6A1  H   HCH3  0   0.248   1.1639  -4.9117  -7.7424
 ROM  H6A3  H   HCH3  0   0.244  -0.4743  -4.6608  -7.1842
 ROM  H6A2  H   HCH3  0   0.242   0.7935  -3.4989  -6.7801
 ROM  H4B1  H   HCH3  0   0.237   2.5528  -6.3043  -7.6071
 ROM  H4B3  H   HCH3  0   0.208   3.4170  -7.3112  -6.4368
 ROM  H4B2  H   HCH3  0   0.249   4.2923  -6.2519  -7.5460
 ROM  H4A1  H   HCH3  0   0.246   4.8507  -4.2280  -4.8128
 ROM  H4A3  H   HCH3  0   0.245   5.4663  -5.2775  -6.0638
 ROM  H4A2  H   HCH3  0   0.211   4.8031  -5.9822  -4.5840
 ROM  H'8   H   HCR6  0   0.281  -5.4076  -0.1810   2.4585
 ROM  H'6   H   HCR6  0   0.310  -2.9635   3.1794   3.5145
 ROM  H'1   H   HNR6  0   0.431  -1.0504  -1.8560   3.3717
 ROM  H3A1  H   H     0   0.276   1.4384   2.8102   4.5565
 ROM  H3A2  H   H     0   0.280   2.3073   1.1732   4.5684
 ROM  H7A1  H   HCH3  0   0.233  -4.6757   4.1967   2.3139
 ROM  H7A3  H   HCH3  0   0.233  -5.1051   3.9578   4.0236
 ROM  H7A2  H   HCH3  0   0.267  -6.3773   4.1023   2.7981
 ROM  H3    H   HCR6  0   0.255  -4.4956  -2.1962  -0.2809
 ROM  H6    H   HCR6  0   0.256  -2.9088  -6.8746  -0.8691
 ROM  H5    H   HCR6  0   0.256  -3.8150  -6.1316   1.2955
 ROM  H12   H   HCR5  0   0.253  -4.6844  -1.2615  -3.3171
 ROM  H8    H   HCR5  0   0.262  -2.1184  -5.9627  -3.4205
 ROM  H13   H   HCH1  0   0.288  -4.6017  -4.4399   2.7301
 ROM  H10   H   HCR5  0   0.272  -2.2306  -3.6399  -5.9907
 ROM  H11   H   HCR5  0   0.261  -3.8153  -1.5826  -5.8324
 ROM  H142  H   HCH2  0   0.275  -6.9491  -3.6041   2.7169
 ROM  H141  H   HCH2  0   0.260  -6.8097  -3.2292   0.9857
 ROM  H172  H   HCH2  0   0.295  -7.0474  -7.5609   0.8428
 ROM  H171  H   HCH2  0   0.322  -8.7484  -7.4114   1.2870
 ROM  H18   H   HCH1  0   0.340  -9.2882  -6.7294  -1.0784
 ROM  H20   H   HCR6  0   0.278  -6.1392  -8.7675  -1.5752
 ROM  H24   H   HCR6  0   0.286  -8.1941  -5.0553  -2.2804
 ROM  H183  H   HNT3  0   0.485  -9.0854  -8.9342  -1.9428
 ROM  H182  H   HNT3  0   0.486  -9.5928  -8.9449  -0.3856
 ROM  H184  H   HNT3  0   0.478  -8.0612  -9.3884  -0.7412
 ROM  H232  H   HOH1  0   0.478  -7.0309  -3.5397  -3.5231
 ROM  C1A   C   C     0   0.677  -3.4934  -2.0790   2.6871
 ROM  O'7   O   O2    0  -0.470  -5.4471   2.3168   2.7838
 ROM  O11   O   O     0  -0.445  -2.6028  -2.8859   2.8251

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
 ROM  C1'  C2'   single    1.517  0.020  1.517
 ROM  C1'  O5'   single    1.398  0.020  1.398
 ROM  C1'  O9    single    1.387  0.020  1.387
 ROM  C1'  H1'   single    0.970  0.020  1.090
 ROM  C2'  C3'   single    1.524  0.020  1.524
 ROM  C2'  O2'   single    1.403  0.020  1.403
 ROM  C2'  H2'   single    0.970  0.020  1.090
 ROM  C3'  C4'   single    1.546  0.020  1.546
 ROM  C3'  O3'   single    1.411  0.020  1.411
 ROM  C3'  H3'   single    0.970  0.020  1.090
 ROM  C4'  C5'   single    1.564  0.020  1.564
 ROM  C4'  N4'   single    1.470  0.020  1.470
 ROM  C4'  H4'   single    0.970  0.020  1.090
 ROM  C5'  O5'   single    1.432  0.020  1.432
 ROM  C5'  C6D   single    1.528  0.020  1.528
 ROM  C5'  C6B   single    1.529  0.020  1.529
 ROM  O2'  H2'2  single    0.850  0.020  0.980
 ROM  O3'  H3'2  single    0.850  0.020  0.980
 ROM  N4'  C4D   single    1.454  0.020  1.454
 ROM  N4'  C4B   single    1.461  0.020  1.461
 ROM  C6D  H6B1  single    0.970  0.020  1.090
 ROM  C6D  H6B3  single    0.970  0.020  1.090
 ROM  C6D  H6B2  single    0.970  0.020  1.090
 ROM  O9   C9    single    1.422  0.020  1.422
 ROM  C6B  H6A1  single    0.970  0.020  1.090
 ROM  C6B  H6A3  single    0.970  0.020  1.090
 ROM  C6B  H6A2  single    0.970  0.020  1.090
 ROM  C4D  H4B1  single    0.970  0.020  1.090
 ROM  C4D  H4B3  single    0.970  0.020  1.090
 ROM  C4D  H4B2  single    0.970  0.020  1.090
 ROM  C4B  H4A1  single    0.970  0.020  1.090
 ROM  C4B  H4A3  single    0.970  0.020  1.090
 ROM  C4B  H4A2  single    0.970  0.020  1.090
 ROM  C'8  C'7   aromatic  1.389  0.020  1.389
 ROM  C'8  C'9   aromatic  1.392  0.020  1.392
 ROM  C'8  H'8   single    0.930  0.020  1.080
 ROM  C'7  C'6   aromatic  1.391  0.020  1.391
 ROM  C'7  O'7   single    1.343  0.020  1.343
 ROM  C'6  C'5   aromatic  1.383  0.020  1.383
 ROM  C'6  H'6   single    0.930  0.020  1.080
 ROM  C'5  C15   aromatic  1.390  0.020  1.390
 ROM  C'5  O'4   single    1.352  0.020  1.352
 ROM  C15  C'9   aromatic  1.404  0.020  1.404
 ROM  C15  N'1   single    1.386  0.020  1.386
 ROM  C'9  C1A   single    1.480  0.020  1.480
 ROM  O'7  C7X   single    1.415  0.020  1.415
 ROM  C1A  O13   single    1.326  0.020  1.326
 ROM  C1A  O11   double    1.210  0.020  1.210
 ROM  O'4  C'3   single    1.363  0.020  1.363
 ROM  C'3  C'2   single    1.490  0.020  1.490
 ROM  C'3  C1B   double    1.328  0.020  1.328
 ROM  C'2  N'1   single    1.351  0.020  1.351
 ROM  C'2  O'2   double    1.216  0.020  1.216
 ROM  N'1  H'1   single    0.860  0.020  1.020
 ROM  C1B  H3A1  single    0.930  0.020  1.080
 ROM  C1B  H3A2  single    0.930  0.020  1.080
 ROM  O13  C13   single    1.428  0.020  1.428
 ROM  C7X  H7A1  single    0.970  0.020  1.090
 ROM  C7X  H7A3  single    0.970  0.020  1.090
 ROM  C7X  H7A2  single    0.970  0.020  1.090
 ROM  C3   C2    aromatic  1.387  0.020  1.387
 ROM  C3   C4    aromatic  1.392  0.020  1.392
 ROM  C3   H3    single    0.930  0.020  1.080
 ROM  C2   C7    aromatic  1.404  0.020  1.404
 ROM  C2   C1    single    1.445  0.020  1.445
 ROM  C7   C6    aromatic  1.381  0.020  1.381
 ROM  C7   C8    single    1.511  0.020  1.511
 ROM  C6   C5    aromatic  1.388  0.020  1.388
 ROM  C6   H6    single    0.930  0.020  1.080
 ROM  C5   C4    aromatic  1.392  0.020  1.392
 ROM  C5   H5    single    0.930  0.020  1.080
 ROM  C4   C13   single    1.506  0.020  1.506
 ROM  C1   C12   double    1.336  0.020  1.336
 ROM  C1   C9    single    1.520  0.020  1.520
 ROM  C12  C11   single    1.471  0.020  1.471
 ROM  C12  H12   single    0.930  0.020  1.080
 ROM  C9   C8    single    1.546  0.020  1.546
 ROM  C9   C10   single    1.503  0.020  1.503
 ROM  C8   O25   single    1.445  0.020  1.445
 ROM  C8   H8    single    0.970  0.020  1.090
 ROM  C13  C14   single    1.527  0.020  1.527
 ROM  C13  H13   single    0.970  0.020  1.090
 ROM  C10  C11   double    1.341  0.020  1.341
 ROM  C10  H10   single    0.930  0.020  1.080
 ROM  C11  H11   single    0.930  0.020  1.080
 ROM  C14  O15   single    1.426  0.020  1.426
 ROM  C14  H142  single    0.970  0.020  1.090
 ROM  C14  H141  single    0.970  0.020  1.090
 ROM  O15  C16   single    1.322  0.020  1.322
 ROM  C16  C17   single    1.511  0.020  1.511
 ROM  C16  O16   double    1.204  0.020  1.204
 ROM  C17  C18   single    1.528  0.020  1.528
 ROM  C17  H172  single    0.970  0.020  1.090
 ROM  C17  H171  single    0.970  0.020  1.090
 ROM  C18  C19   single    1.506  0.020  1.506
 ROM  C18  N18   single    1.489  0.020  1.489
 ROM  C18  H18   single    0.970  0.020  1.090
 ROM  C20  C21   aromatic  1.386  0.020  1.386
 ROM  C20  C19   aromatic  1.387  0.020  1.387
 ROM  C20  H20   single    0.930  0.020  1.080
 ROM  C21  C22   aromatic  1.388  0.020  1.388
 ROM  C21  CL21  single    1.727  0.020  1.727
 ROM  C22  C23   aromatic  1.401  0.020  1.401
 ROM  C22  O25   single    1.350  0.020  1.350
 ROM  C23  C24   aromatic  1.389  0.020  1.389
 ROM  C23  O23   single    1.335  0.020  1.335
 ROM  C24  C19   aromatic  1.388  0.020  1.388
 ROM  C24  H24   single    0.930  0.020  1.080
 ROM  N18  H183  single    0.890  0.020  1.040
 ROM  N18  H182  single    0.890  0.020  1.040
 ROM  N18  H184  single    0.890  0.020  1.040
 ROM  O23  H232  single    0.850  0.020  0.980

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
 ROM  H1'   C1'  O9    110.32  3.000
 ROM  H1'   C1'  O5'   111.13  3.000
 ROM  O9    C1'  O5'   108.34  3.000
 ROM  H1'   C1'  C2'   110.99  3.000
 ROM  O9    C1'  C2'   108.17  3.000
 ROM  O5'   C1'  C2'   107.79  3.000
 ROM  H2'   C2'  O2'   106.78  3.000
 ROM  H2'   C2'  C3'   108.05  3.000
 ROM  O2'   C2'  C3'   111.59  3.000
 ROM  H2'   C2'  C1'   107.39  3.000
 ROM  O2'   C2'  C1'   113.43  3.000
 ROM  C3'   C2'  C1'   109.35  3.000
 ROM  H3'   C3'  O3'   109.98  3.000
 ROM  H3'   C3'  C4'   107.65  3.000
 ROM  O3'   C3'  C4'   110.89  3.000
 ROM  H3'   C3'  C2'   105.89  3.000
 ROM  O3'   C3'  C2'   108.04  3.000
 ROM  C4'   C3'  C2'   114.24  3.000
 ROM  H4'   C4'  N4'   110.41  3.000
 ROM  H4'   C4'  C5'   105.92  3.000
 ROM  N4'   C4'  C5'   115.66  3.000
 ROM  H4'   C4'  C3'   106.49  3.000
 ROM  N4'   C4'  C3'   106.22  3.000
 ROM  C5'   C4'  C3'   111.82  3.000
 ROM  C6B   C5'  C6D   110.13  3.000
 ROM  C6B   C5'  O5'   110.24  3.000
 ROM  C6D   C5'  O5'   101.55  3.000
 ROM  C6B   C5'  C4'   114.67  3.000
 ROM  C6D   C5'  C4'   112.42  3.000
 ROM  O5'   C5'  C4'   106.96  3.000
 ROM  C5'   O5'  C1'   118.20  3.000
 ROM  H2'2  O2'  C2'   108.47  3.000
 ROM  H3'2  O3'  C3'   106.06  3.000
 ROM  C4B   N4'  C4D   107.94  3.000
 ROM  C4B   N4'  C4'   111.58  3.000
 ROM  C4D   N4'  C4'   116.18  3.000
 ROM  H6B2  C6D  H6B3  108.03  3.000
 ROM  H6B2  C6D  H6B1  108.16  3.000
 ROM  H6B3  C6D  H6B1  107.42  3.000
 ROM  H6B2  C6D  C5'   110.92  3.000
 ROM  H6B3  C6D  C5'   112.90  3.000
 ROM  H6B1  C6D  C5'   109.25  3.000
 ROM  C9    O9   C1'   118.35  3.000
 ROM  H6A2  C6B  H6A3  108.32  3.000
 ROM  H6A2  C6B  H6A1  107.03  3.000
 ROM  H6A3  C6B  H6A1  106.71  3.000
 ROM  H6A2  C6B  C5'   113.47  3.000
 ROM  H6A3  C6B  C5'   109.46  3.000
 ROM  H6A1  C6B  C5'   111.57  3.000
 ROM  H4B2  C4D  H4B3  107.66  3.000
 ROM  H4B2  C4D  H4B1  106.44  3.000
 ROM  H4B3  C4D  H4B1  108.29  3.000
 ROM  H4B2  C4D  N4'   108.64  3.000
 ROM  H4B3  C4D  N4'   113.39  3.000
 ROM  H4B1  C4D  N4'   112.11  3.000
 ROM  H4A2  C4B  H4A3  107.84  3.000
 ROM  H4A2  C4B  H4A1  108.00  3.000
 ROM  H4A3  C4B  H4A1  106.57  3.000
 ROM  H4A2  C4B  N4'   112.88  3.000
 ROM  H4A3  C4B  N4'   108.95  3.000
 ROM  H4A1  C4B  N4'   112.32  3.000
 ROM  H'8   C'8  C'9   120.50  3.000
 ROM  H'8   C'8  C'7   118.59  3.000
 ROM  C'9   C'8  C'7   120.91  3.000
 ROM  O'7   C'7  C'6   124.01  3.000
 ROM  O'7   C'7  C'8   116.54  3.000
 ROM  C'6   C'7  C'8   119.44  3.000
 ROM  H'6   C'6  C'5   118.23  3.000
 ROM  H'6   C'6  C'7   122.35  3.000
 ROM  C'5   C'6  C'7   119.42  3.000
 ROM  O'4   C'5  C15   121.06  3.000
 ROM  O'4   C'5  C'6   116.77  3.000
 ROM  C15   C'5  C'6   122.18  3.000
 ROM  N'1   C15  C'9   123.99  3.000
 ROM  N'1   C15  C'5   117.89  3.000
 ROM  C'9   C15  C'5   118.12  3.000
 ROM  C1A   C'9  C15   119.99  3.000
 ROM  C1A   C'9  C'8   120.09  3.000
 ROM  C15   C'9  C'8   119.92  3.000
 ROM  C'3   O'4  C'5   121.84  3.000
 ROM  C1B   C'3  C'2   121.54  3.000
 ROM  C1B   C'3  O'4   119.41  3.000
 ROM  C'2   C'3  O'4   119.06  3.000
 ROM  O'2   C'2  N'1   122.55  3.000
 ROM  O'2   C'2  C'3   121.81  3.000
 ROM  N'1   C'2  C'3   115.64  3.000
 ROM  H'1   N'1  C'2   118.18  3.000
 ROM  H'1   N'1  C15   117.30  3.000
 ROM  C'2   N'1  C15   124.52  3.000
 ROM  H3A2  C1B  H3A1  118.28  3.000
 ROM  H3A2  C1B  C'3   120.20  3.000
 ROM  H3A1  C1B  C'3   121.51  3.000
 ROM  C13   O13  C1A   117.83  3.000
 ROM  H7A2  C7X  H7A3  108.82  3.000
 ROM  H7A2  C7X  H7A1  108.76  3.000
 ROM  H7A3  C7X  H7A1  108.97  3.000
 ROM  H7A2  C7X  O'7   106.44  3.000
 ROM  H7A3  C7X  O'7   111.85  3.000
 ROM  H7A1  C7X  O'7   111.89  3.000
 ROM  H3    C3   C4    121.19  3.000
 ROM  H3    C3   C2    120.04  3.000
 ROM  C4    C3   C2    118.78  3.000
 ROM  C1    C2   C7    107.29  3.000
 ROM  C1    C2   C3    132.17  3.000
 ROM  C7    C2   C3    120.50  3.000
 ROM  C8    C7   C6    129.13  3.000
 ROM  C8    C7   C2    110.25  3.000
 ROM  C6    C7   C2    120.42  3.000
 ROM  H6    C6   C5    119.93  3.000
 ROM  H6    C6   C7    121.26  3.000
 ROM  C5    C6   C7    118.80  3.000
 ROM  H5    C5   C4    119.52  3.000
 ROM  H5    C5   C6    119.51  3.000
 ROM  C4    C5   C6    120.97  3.000
 ROM  C13   C4   C5    118.78  3.000
 ROM  C13   C4   C3    120.83  3.000
 ROM  C5    C4   C3    120.29  3.000
 ROM  C9    C1   C12   110.02  3.000
 ROM  C9    C1   C2    107.59  3.000
 ROM  C12   C1   C2    139.51  3.000
 ROM  H12   C12  C11   124.34  3.000
 ROM  H12   C12  C1    127.46  3.000
 ROM  C11   C12  C1    107.81  3.000
 ROM  C10   C9   C8    122.85  3.000
 ROM  C10   C9   C1    102.58  3.000
 ROM  C8    C9   C1    101.00  3.000
 ROM  C10   C9   O9    114.47  3.000
 ROM  C8    C9   O9    106.75  3.000
 ROM  C1    C9   O9    107.20  3.000
 ROM  H8    C8   O25   108.69  3.000
 ROM  H8    C8   C9    113.12  3.000
 ROM  O25   C8   C9    107.82  3.000
 ROM  H8    C8   C7    114.32  3.000
 ROM  O25   C8   C7    111.80  3.000
 ROM  C9    C8   C7    100.80  3.000
 ROM  H13   C13  C14   109.40  3.000
 ROM  H13   C13  C4    110.31  3.000
 ROM  C14   C13  C4    111.12  3.000
 ROM  H13   C13  O13   109.83  3.000
 ROM  C14   C13  O13   104.20  3.000
 ROM  C4    C13  O13   111.80  3.000
 ROM  H10   C10  C11   125.88  3.000
 ROM  H10   C10  C9    125.60  3.000
 ROM  C11   C10  C9    108.34  3.000
 ROM  H11   C11  C10   125.49  3.000
 ROM  H11   C11  C12   123.56  3.000
 ROM  C10   C11  C12   110.91  3.000
 ROM  H141  C14  H142  108.90  3.000
 ROM  H141  C14  O15   111.18  3.000
 ROM  H142  C14  O15   109.59  3.000
 ROM  H141  C14  C13   110.51  3.000
 ROM  H142  C14  C13   110.76  3.000
 ROM  O15   C14  C13   105.90  3.000
 ROM  C16   O15  C14   118.79  3.000
 ROM  O16   C16  C17   123.50  3.000
 ROM  O16   C16  O15   124.41  3.000
 ROM  C17   C16  O15   112.08  3.000
 ROM  H171  C17  H172  107.70  3.000
 ROM  H171  C17  C18   109.91  3.000
 ROM  H172  C17  C18   110.85  3.000
 ROM  H171  C17  C16   106.93  3.000
 ROM  H172  C17  C16   111.18  3.000
 ROM  C18   C17  C16   110.16  3.000
 ROM  H18   C18  N18   104.74  3.000
 ROM  H18   C18  C19   109.87  3.000
 ROM  N18   C18  C19   111.28  3.000
 ROM  H18   C18  C17   109.91  3.000
 ROM  N18   C18  C17   109.12  3.000
 ROM  C19   C18  C17   111.70  3.000
 ROM  H20   C20  C19   122.41  3.000
 ROM  H20   C20  C21   118.80  3.000
 ROM  C19   C20  C21   118.77  3.000
 ROM  CL21  C21  C22   118.41  3.000
 ROM  CL21  C21  C20   119.28  3.000
 ROM  C22   C21  C20   122.29  3.000
 ROM  O25   C22  C23   119.38  3.000
 ROM  O25   C22  C21   122.54  3.000
 ROM  C23   C22  C21   118.08  3.000
 ROM  O23   C23  C24   122.89  3.000
 ROM  O23   C23  C22   117.25  3.000
 ROM  C24   C23  C22   119.86  3.000
 ROM  H24   C24  C19   120.05  3.000
 ROM  H24   C24  C23   119.19  3.000
 ROM  C19   C24  C23   120.74  3.000
 ROM  C24   C19  C20   119.96  3.000
 ROM  C24   C19  C18   118.12  3.000
 ROM  C20   C19  C18   121.75  3.000
 ROM  C22   O25  C8    118.26  3.000
 ROM  H184  N18  H182  106.28  3.000
 ROM  H184  N18  H183  107.16  3.000
 ROM  H182  N18  H183  106.65  3.000
 ROM  H184  N18  C18   113.73  3.000
 ROM  H182  N18  C18   111.26  3.000
 ROM  H183  N18  C18   111.36  3.000
 ROM  H232  O23  C23   110.54  3.000
 ROM  O11   C1A  O13   122.65  3.000
 ROM  O11   C1A  C'9   124.57  3.000
 ROM  O13   C1A  C'9   112.77  3.000
 ROM  C7X   O'7  C'7   118.57  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
 ROM  CONST_01  C'5   C'6  C'7  C'8     0.00   0.0  0
 ROM  CONST_02  C'5   C15  C'9  C'8     0.00   0.0  0
 ROM  CONST_03  C15   C'9  C'8  C'7     0.00   0.0  0
 ROM  CONST_04  C15   C'5  C'6  C'7     0.00   0.0  0
 ROM  CONST_05  C'9   C'8  C'7  C'6     0.00   0.0  0
 ROM  CONST_06  C'9   C15  C'5  C'6     0.00   0.0  0
 ROM  CONST_07  C6    C7   C2   C3      0.00   0.0  0
 ROM  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 ROM  CONST_09  C5    C4   C3   C2      0.00   0.0  0
 ROM  CONST_10  C5    C6   C7   C2      0.00   0.0  0
 ROM  CONST_11  C4    C3   C2   C7      0.00   0.0  0
 ROM  CONST_12  C4    C5   C6   C7      0.00   0.0  0
 ROM  CONST_13  C23   C22  C21  C20     0.00   0.0  0
 ROM  CONST_14  C23   C24  C19  C20     0.00   0.0  0
 ROM  CONST_15  C24   C19  C20  C21     0.00   0.0  0
 ROM  CONST_16  C24   C23  C22  C21     0.00   0.0  0
 ROM  CONST_17  C19   C20  C21  C22     0.00   0.0  0
 ROM  CONST_18  C19   C24  C23  C22     0.00   0.0  0
 ROM  CONST_19  C'3   C'2  N'1  C15     0.00   0.0  0
 ROM  CONST_20  C1A   C'9  C'8  C'7   180.00   0.0  0
 ROM  CONST_21  O'7   C'7  C'6  C'5   180.00   0.0  0
 ROM  CONST_22  C1A   C'9  C15  C'5   180.00   0.0  0
 ROM  CONST_23  O'7   C'7  C'8  C'9   180.00   0.0  0
 ROM  CONST_24  N'1   C15  C'9  C1A     0.00   0.0  0
 ROM  CONST_25  O23   C23  C22  C21   180.00   0.0  0
 ROM  CONST_26  CL21  C21  C22  C23   180.00   0.0  0
 ROM  CONST_27  CL21  C21  C20  C19   180.00   0.0  0
 ROM  CONST_28  O23   C23  C24  C19   180.00   0.0  0
 ROM  CONST_29  CL21  C21  C22  O25     0.00   0.0  0
 ROM  CONST_30  O23   C23  C22  O25     0.00   0.0  0
 ROM  CONST_31  O'2   C'2  N'1  C15   180.00   0.0  0
 ROM  CONST_32  H'6   C'6  C'7  C'8   180.00   0.0  0
 ROM  CONST_33  H'8   C'8  C'7  C'6   180.00   0.0  0
 ROM  CONST_34  H5    C5   C4   C3    180.00   0.0  0
 ROM  CONST_35  H6    C6   C7   C2    180.00   0.0  0
 ROM  CONST_36  H3    C3   C2   C7    180.00   0.0  0
 ROM  CONST_37  H20   C20  C19  C18     0.00   0.0  0
 ROM  CONST_38  H24   C24  C19  C18     0.00   0.0  0
 ROM  CONST_39  H'1   N'1  C'2  C'3   180.00   0.0  0
 ROM  Var_01    C4'   C5'  O5'  C1'    61.44  30.0  1
 ROM  Var_02    C'2   N'1  C15  C'5    -0.47  30.0  1
 ROM  Var_03    C'2   C'3  O'4  C'5    -0.71  30.0  1
 ROM  Var_04    N'1   C'2  C'3  O'4     0.37  30.0  1
 ROM  Var_05    C12   C1   C2   C3    -35.75  30.0  1
 ROM  Var_06    C11   C12  C1   C2   -154.51  30.0  2
 ROM  Var_07    C10   C11  C12  C1      1.20  30.0  1
 ROM  Var_08    C9    C10  C11  C12    -4.59  30.0  1
 ROM  Var_09    C21   C22  O25  C8    -73.61  30.0  1
 ROM  Var_10    C17   C16  O15  C14   179.36  30.0  1
 ROM  Var_11    C18   C17  C16  O15  -133.09  30.0  1
 ROM  Var_12    H142  C14  O15  C16    84.74  30.0  1
 ROM  Var_13    O13   C1A  C'9  C'8     1.41  30.0  2
 ROM  Var_14    H6B1  C6D  C5'  C4'   169.41  30.0  3
 ROM  Var_15    H6A1  C6B  C5'  C4'    68.65  30.0  3
 ROM  Var_16    H3A1  C1B  C'3  O'4    -0.18  30.0  2
 ROM  Var_17    H4B1  C4D  N4'  C4'    65.47  30.0  3
 ROM  Var_18    H4A1  C4B  N4'  C4'   -66.85  30.0  3
 ROM  Var_19    H7A1  C7X  O'7  C'7    61.65  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
 ROM  chir_01  C1'  C2'  O5'  O9   negativ
 ROM  chir_02  C2'  O2'  C1'  C3'  negativ
 ROM  chir_03  C3'  O3'  C2'  C4'  negativ
 ROM  chir_04  C4'  N4'  C3'  C5'  negativ
 ROM  chir_05  C9   C1   C8   C10  negativ
 ROM  chir_06  C8   O25  C9   C7   negativ
 ROM  chir_07  C13  O13  C14  C4   negativ
 ROM  chir_08  C18  N18  C17  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
 ROM  plan-1  C18   0.020
 ROM  plan-1  C20   0.020
 ROM  plan-1  C21   0.020
 ROM  plan-1  C22   0.020
 ROM  plan-1  C23   0.020
 ROM  plan-1  C24   0.020
 ROM  plan-1  C19   0.020
 ROM  plan-1  O25   0.020
 ROM  plan-1  O23   0.020
 ROM  plan-1  CL21  0.020
 ROM  plan-1  H20   0.020
 ROM  plan-1  H24   0.020
 ROM  plan-2  C3    0.020
 ROM  plan-2  C2    0.020
 ROM  plan-2  C7    0.020
 ROM  plan-2  C6    0.020
 ROM  plan-2  C5    0.020
 ROM  plan-2  C4    0.020
 ROM  plan-2  C1    0.020
 ROM  plan-2  C8    0.020
 ROM  plan-2  C13   0.020
 ROM  plan-2  H3    0.020
 ROM  plan-2  H6    0.020
 ROM  plan-2  H5    0.020
 ROM  plan-3  C'8   0.020
 ROM  plan-3  C'7   0.020
 ROM  plan-3  C'6   0.020
 ROM  plan-3  C'5   0.020
 ROM  plan-3  C15   0.020
 ROM  plan-3  C'9   0.020
 ROM  plan-3  O'4   0.020
 ROM  plan-3  N'1   0.020
 ROM  plan-3  H'8   0.020
 ROM  plan-3  H'6   0.020
 ROM  plan-3  C1A   0.020
 ROM  plan-3  O'7   0.020
 ROM  plan-4  C15   0.020
 ROM  plan-4  C'3   0.020
 ROM  plan-4  C'2   0.020
 ROM  plan-4  N'1   0.020
 ROM  plan-4  O'2   0.020
 ROM  plan-4  H'1   0.020
 ROM  plan-5  C'9   0.020
 ROM  plan-5  O13   0.020
 ROM  plan-5  C1A   0.020
 ROM  plan-5  O11   0.020
 ROM  plan-6  O15   0.020
 ROM  plan-6  C16   0.020
 ROM  plan-6  C17   0.020
 ROM  plan-6  O16   0.020

