# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Sep 26 15:44:42 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(CO[P](O)(O)=O)c(CNC[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)c1O
#
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
 DOW  DOW  "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside"  ligand  73  37  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DOW
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
 DOW  O2P  O  OH1   0  -0.727  34.2554  32.3236  189.5774
 DOW  P    P  P     0   1.452  33.7845  32.8391  188.1440
 DOW  O3P  O  O     0  -0.703  34.3543  32.1472  186.9720
 DOW  O1P  O  OH1   0  -0.736  34.0592  34.4081  188.2461
 DOW  O4P  O  O2    0  -0.583  32.1938  32.7853  188.2884
 DOW  C5A  C  CH2   0  -0.290  31.3580  33.0350  187.1447
 DOW  C5   C  CR6   0  -0.020  29.9375  33.0613  187.6116
 DOW  C4   C  CR6   0   0.035  29.4393  34.0713  188.4392
 DOW  C3   C  CR6   0   0.254  28.1090  33.9690  188.8566
 DOW  O3   O  OH1   0  -0.650  27.5492  34.8633  189.6797
 DOW  C2   C  CR6   0   0.132  27.3237  32.8907  188.4168
 DOW  C2A  C  CH3   0  -0.720  25.8933  32.7806  188.8458
 DOW  N1   N  N     0  -0.406  27.8186  31.9520  187.6250
 DOW  C6   C  CR16  0  -0.148  29.0861  32.0329  187.2414
 DOW  C4A  C  CH2   0  -0.317  30.2898  35.2189  188.9247
 DOW  N5A  N  NH1   0  -0.671  29.5007  36.4431  189.0336
 DOW  C16  C  CH2   0  -0.284  30.1996  37.5195  189.7153
 DOW  C15  C  CH1   0  -0.038  29.3417  38.7654  189.8544
 DOW  C14  C  CH1   0   0.036  28.0498  38.5463  190.6359
 DOW  O4A  O  OH1   0  -0.672  28.4051  38.1191  191.9291
 DOW  O61  O  O2    0  -0.508  29.0487  39.2150  188.5406
 DOW  C11  C  CH1   0   0.286  28.2817  40.3854  188.4271
 DOW  C12  C  CH1   0  -0.155  26.9726  40.2840  189.2161
 DOW  N2A  N  NH2   0  -0.783  26.2292  41.5212  189.0801
 DOW  C13  C  CH1   0   0.012  27.2472  39.8442  190.6538
 DOW  O3A  O  OH1   0  -0.670  26.0069  39.6718  191.3030
 DOW  O1A  O  O2    0  -0.511  28.9700  41.5094  188.8782
 DOW  C24  C  CH1   0   0.023  29.7812  42.2442  187.9716
 DOW  C25  C  CH1   0  -0.145  29.0184  42.7780  186.7464
 DOW  N5B  N  NH2   0  -0.805  27.8177  43.5311  187.0599
 DOW  C26  C  CH2   0  -0.439  29.9640  43.6350  185.9119
 DOW  C21  C  CH1   0  -0.096  31.2133  42.8821  185.4744
 DOW  N2B  N  NH2   0  -0.803  32.0773  43.7692  184.7116
 DOW  C22  C  CH1   0   0.074  31.9466  42.3818  186.7075
 DOW  O2B  O  OH1   0  -0.676  33.0985  41.6822  186.3003
 DOW  C23  C  CH1   0  -0.021  31.0422  41.4868  187.5514
 DOW  O3B  O  OH1   0  -0.680  31.8061  41.0853  188.6707
 DOW  H1   H  HOH1  0   0.499  34.3638  31.3646  189.6380
 DOW  H2   H  HOH1  0   0.498  34.9239  34.6851  187.9142
 DOW  H3   H  HCH2  0   0.270  31.4943  32.2405  186.4085
 DOW  H4   H  HCH2  0   0.254  31.6381  33.9797  186.6702
 DOW  H5   H  HOH1  0   0.491  28.1481  35.6671  189.6633
 DOW  H6   H  HCH3  0   0.244  25.4352  31.9032  188.3944
 DOW  H7   H  HCH3  0   0.245  25.8019  32.6944  189.9302
 DOW  H8   H  HCH3  0   0.244  25.3182  33.6599  188.5500
 DOW  H9   H  HCR6  0   0.252  29.4490  31.2365  186.5992
 DOW  H10  H  HCH2  0   0.271  30.6724  34.9771  189.9214
 DOW  H11  H  HCH2  0   0.253  31.1661  35.3628  188.2858
 DOW  H12  H  HNH1  0   0.376  29.2377  36.7491  188.1026
 DOW  H14  H  HCH2  0   0.255  30.4824  37.1764  190.7110
 DOW  H15  H  HCH2  0   0.235  31.1324  37.7862  189.1990
 DOW  H16  H  HCH1  0   0.231  29.9440  39.5114  190.3948
 DOW  H17  H  HCH1  0   0.211  27.4439  37.7864  190.1214
 DOW  H18  H  HOH1  0   0.453  27.6300  37.7364  192.3509
 DOW  H19  H  HCH1  0   0.243  28.0433  40.4552  187.3618
 DOW  H20  H  HCH1  0   0.249  26.3839  39.4964  188.7315
 DOW  H21  H  HNH2  0   0.357  25.2804  41.3856  189.4037
 DOW  H22  H  HNH2  0   0.347  26.6324  42.2337  189.6770
 DOW  H24  H  HCH1  0   0.212  27.8436  40.6196  191.1581
 DOW  H25  H  HOH1  0   0.453  26.1285  39.7991  192.2480
 DOW  H26  H  HCH1  0   0.225  30.0965  43.1167  188.5585
 DOW  H27  H  HCH1  0   0.229  28.7125  41.9345  186.1164
 DOW  H28  H  HNH2  0   0.354  27.1525  42.9381  187.5482
 DOW  H29  H  HNH2  0   0.330  28.0473  44.2831  187.7007
 DOW  H31  H  HCH2  0   0.220  30.2638  44.5203  186.4852
 DOW  H32  H  HCH2  0   0.244  29.4212  43.9945  185.0344
 DOW  H33  H  HCH1  0   0.201  30.8922  41.9993  184.8955
 DOW  H34  H  HNH2  0   0.343  32.8817  43.2551  184.3756
 DOW  H35  H  HNH2  0   0.343  31.5852  44.0790  183.8824
 DOW  H37  H  HCH1  0   0.192  32.2231  43.2635  187.3112
 DOW  H38  H  HOH1  0   0.443  33.5054  41.3098  187.0904
 DOW  H39  H  HCH1  0   0.219  30.7621  40.6176  186.9400
 DOW  H40  H  HOH1  0   0.465  31.5393  40.2014  188.9310

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
 DOW  N2B  C21  single    1.454  0.020  1.454
 DOW  C26  C21  single    1.523  0.020  1.523
 DOW  C26  C25  single    1.525  0.020  1.525
 DOW  C21  C22  single    1.519  0.020  1.519
 DOW  N5B  C25  single    1.452  0.020  1.452
 DOW  C25  C24  single    1.539  0.020  1.539
 DOW  C6   N1   aromatic  1.327  0.020  1.327
 DOW  C6   C5   aromatic  1.385  0.020  1.385
 DOW  O3P  P    double    1.475  0.020  1.475
 DOW  C5A  C5   single    1.496  0.020  1.496
 DOW  C5A  O4P  single    1.438  0.020  1.438
 DOW  N1   C2   aromatic  1.324  0.020  1.324
 DOW  C22  O2B  single    1.408  0.020  1.408
 DOW  C22  C23  single    1.527  0.020  1.527
 DOW  C5   C4   aromatic  1.398  0.020  1.398
 DOW  C24  C23  single    1.530  0.020  1.530
 DOW  C24  O1A  single    1.421  0.020  1.421
 DOW  C23  O3B  single    1.413  0.020  1.413
 DOW  O4P  P    single    1.598  0.020  1.598
 DOW  C2   C2A  single    1.497  0.020  1.497
 DOW  C2   C3   aromatic  1.405  0.020  1.405
 DOW  P    O1P  single    1.596  0.020  1.596
 DOW  P    O2P  single    1.594  0.020  1.594
 DOW  C4   C3   aromatic  1.398  0.020  1.398
 DOW  C4   C4A  single    1.509  0.020  1.509
 DOW  C11  O1A  single    1.393  0.020  1.393
 DOW  C11  O61  single    1.404  0.020  1.404
 DOW  C11  C12  single    1.532  0.020  1.532
 DOW  C3   O3   single    1.338  0.020  1.338
 DOW  O61  C15  single    1.419  0.020  1.419
 DOW  C4A  N5A  single    1.461  0.020  1.461
 DOW  N2A  C12  single    1.450  0.020  1.450
 DOW  C12  C13  single    1.528  0.020  1.528
 DOW  N5A  C16  single    1.453  0.020  1.453
 DOW  C15  C16  single    1.519  0.020  1.519
 DOW  C15  C14  single    1.526  0.020  1.526
 DOW  C13  C14  single    1.526  0.020  1.526
 DOW  C13  O3A  single    1.411  0.020  1.411
 DOW  C14  O4A  single    1.408  0.020  1.408
 DOW  O2P  H1   single    0.850  0.020  0.980
 DOW  O1P  H2   single    0.850  0.020  0.980
 DOW  C5A  H3   single    0.970  0.020  1.090
 DOW  C5A  H4   single    0.970  0.020  1.090
 DOW  O3   H5   single    0.850  0.020  0.980
 DOW  C2A  H6   single    0.970  0.020  1.090
 DOW  C2A  H7   single    0.970  0.020  1.090
 DOW  C2A  H8   single    0.970  0.020  1.090
 DOW  C6   H9   single    0.930  0.020  1.080
 DOW  C4A  H10  single    0.970  0.020  1.090
 DOW  C4A  H11  single    0.970  0.020  1.090
 DOW  N5A  H12  single    0.890  0.020  1.040
 DOW  C16  H14  single    0.970  0.020  1.090
 DOW  C16  H15  single    0.970  0.020  1.090
 DOW  C15  H16  single    0.970  0.020  1.090
 DOW  C14  H17  single    0.970  0.020  1.090
 DOW  O4A  H18  single    0.850  0.020  0.980
 DOW  C11  H19  single    0.970  0.020  1.090
 DOW  C12  H20  single    0.970  0.020  1.090
 DOW  N2A  H21  single    0.890  0.020  1.040
 DOW  N2A  H22  single    0.890  0.020  1.040
 DOW  C13  H24  single    0.970  0.020  1.090
 DOW  O3A  H25  single    0.850  0.020  0.980
 DOW  C24  H26  single    0.970  0.020  1.090
 DOW  C25  H27  single    0.970  0.020  1.090
 DOW  N5B  H28  single    0.890  0.020  1.040
 DOW  N5B  H29  single    0.890  0.020  1.040
 DOW  C26  H31  single    0.970  0.020  1.090
 DOW  C26  H32  single    0.970  0.020  1.090
 DOW  C21  H33  single    0.970  0.020  1.090
 DOW  N2B  H34  single    0.890  0.020  1.040
 DOW  N2B  H35  single    0.890  0.020  1.040
 DOW  C22  H37  single    0.970  0.020  1.090
 DOW  O2B  H38  single    0.850  0.020  0.980
 DOW  C23  H39  single    0.970  0.020  1.090
 DOW  O3B  H40  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
 DOW  H1   O2P  P    114.21  3.000
 DOW  O4P  P    O1P  101.46  3.000
 DOW  O1P  P    O3P  116.44  3.000
 DOW  O4P  P    O3P  116.13  3.000
 DOW  O1P  P    O2P  102.09  3.000
 DOW  O4P  P    O2P  101.64  3.000
 DOW  O3P  P    O2P  116.64  3.000
 DOW  H2   O1P  P    114.43  3.000
 DOW  C5A  O4P  P    120.04  3.000
 DOW  H4   C5A  H3   107.71  3.000
 DOW  H4   C5A  C5   111.31  3.000
 DOW  H3   C5A  C5   109.99  3.000
 DOW  H4   C5A  O4P  110.25  3.000
 DOW  H3   C5A  O4P  109.72  3.000
 DOW  C5   C5A  O4P  107.86  3.000
 DOW  C6   C5   C4   118.39  3.000
 DOW  C4   C5   C5A  122.43  3.000
 DOW  C6   C5   C5A  119.16  3.000
 DOW  C4A  C4   C3   119.74  3.000
 DOW  C4A  C4   C5   122.63  3.000
 DOW  C3   C4   C5   117.59  3.000
 DOW  C2   C3   O3   118.15  3.000
 DOW  O3   C3   C4   122.20  3.000
 DOW  C2   C3   C4   119.65  3.000
 DOW  H5   O3   C3   106.01  3.000
 DOW  N1   C2   C2A  118.44  3.000
 DOW  C2A  C2   C3   120.05  3.000
 DOW  N1   C2   C3   121.51  3.000
 DOW  H8   C2A  H7   106.78  3.000
 DOW  H8   C2A  H6   108.38  3.000
 DOW  H7   C2A  H6   108.25  3.000
 DOW  H8   C2A  C2   111.50  3.000
 DOW  H7   C2A  C2   111.75  3.000
 DOW  H6   C2A  C2   110.04  3.000
 DOW  C6   N1   C2   119.13  3.000
 DOW  H9   C6   N1   116.47  3.000
 DOW  H9   C6   C5   119.82  3.000
 DOW  N1   C6   C5   123.72  3.000
 DOW  H11  C4A  H10  106.32  3.000
 DOW  H11  C4A  N5A  111.47  3.000
 DOW  H10  C4A  N5A  107.82  3.000
 DOW  H11  C4A  C4   111.32  3.000
 DOW  H10  C4A  C4   108.79  3.000
 DOW  N5A  C4A  C4   110.91  3.000
 DOW  H12  N5A  C16  109.37  3.000
 DOW  H12  N5A  C4A  108.93  3.000
 DOW  C16  N5A  C4A  113.33  3.000
 DOW  H15  C16  H14  106.57  3.000
 DOW  H15  C16  C15  108.86  3.000
 DOW  H14  C16  C15  108.72  3.000
 DOW  H15  C16  N5A  111.57  3.000
 DOW  H14  C16  N5A  108.66  3.000
 DOW  C15  C16  N5A  112.26  3.000
 DOW  H16  C15  O61  110.66  3.000
 DOW  H16  C15  C14  108.01  3.000
 DOW  O61  C15  C14  110.17  3.000
 DOW  H16  C15  C16  106.97  3.000
 DOW  C14  C15  C16  114.04  3.000
 DOW  O61  C15  C16  106.96  3.000
 DOW  H17  C14  C13  107.66  3.000
 DOW  H17  C14  O4A  111.06  3.000
 DOW  C13  C14  O4A  112.34  3.000
 DOW  H17  C14  C15  109.03  3.000
 DOW  O4A  C14  C15  107.48  3.000
 DOW  C13  C14  C15  109.22  3.000
 DOW  H18  O4A  C14  108.67  3.000
 DOW  C11  O61  C15  116.86  3.000
 DOW  H19  C11  O1A  111.81  3.000
 DOW  H19  C11  C12  108.63  3.000
 DOW  O1A  C11  C12  107.99  3.000
 DOW  H19  C11  O61  104.54  3.000
 DOW  C12  C11  O61  111.72  3.000
 DOW  O1A  C11  O61  112.12  3.000
 DOW  H20  C12  C13  107.80  3.000
 DOW  H20  C12  N2A  107.24  3.000
 DOW  C13  C12  N2A  115.21  3.000
 DOW  H20  C12  C11  106.19  3.000
 DOW  C13  C12  C11  110.48  3.000
 DOW  N2A  C12  C11  109.48  3.000
 DOW  H22  N2A  H21  106.21  3.000
 DOW  H22  N2A  C12  109.93  3.000
 DOW  H21  N2A  C12  109.67  3.000
 DOW  H24  C13  O3A  110.59  3.000
 DOW  H24  C13  C12  109.00  3.000
 DOW  O3A  C13  C12  108.07  3.000
 DOW  H24  C13  C14  108.64  3.000
 DOW  O3A  C13  C14  111.34  3.000
 DOW  C12  C13  C14  109.16  3.000
 DOW  H25  O3A  C13  108.97  3.000
 DOW  C24  O1A  C11  119.51  3.000
 DOW  H26  C24  C23  107.67  3.000
 DOW  H26  C24  C25  107.00  3.000
 DOW  C23  C24  C25  111.20  3.000
 DOW  H26  C24  O1A  103.52  3.000
 DOW  C23  C24  O1A  112.94  3.000
 DOW  C25  C24  O1A  113.85  3.000
 DOW  H27  C25  C26  106.92  3.000
 DOW  H27  C25  N5B  107.00  3.000
 DOW  C26  C25  N5B  109.85  3.000
 DOW  H27  C25  C24  109.20  3.000
 DOW  N5B  C25  C24  114.71  3.000
 DOW  C26  C25  C24  108.86  3.000
 DOW  H29  N5B  H28  106.09  3.000
 DOW  H29  N5B  C25  109.50  3.000
 DOW  H28  N5B  C25  110.03  3.000
 DOW  H32  C26  H31  106.86  3.000
 DOW  H32  C26  C21  109.85  3.000
 DOW  H31  C26  C21  108.97  3.000
 DOW  H32  C26  C25  108.45  3.000
 DOW  H31  C26  C25  109.70  3.000
 DOW  C21  C26  C25  112.84  3.000
 DOW  H33  C21  C22  107.62  3.000
 DOW  H33  C21  N2B  112.69  3.000
 DOW  C22  C21  N2B  109.87  3.000
 DOW  H33  C21  C26  107.91  3.000
 DOW  C22  C21  C26  109.00  3.000
 DOW  N2B  C21  C26  109.66  3.000
 DOW  H35  N2B  H34  105.65  3.000
 DOW  H35  N2B  C21  109.10  3.000
 DOW  H34  N2B  C21  109.66  3.000
 DOW  H37  C22  C23  108.32  3.000
 DOW  H37  C22  O2B  110.50  3.000
 DOW  C23  C22  O2B  110.68  3.000
 DOW  H37  C22  C21  107.56  3.000
 DOW  C23  C22  C21  110.84  3.000
 DOW  O2B  C22  C21  108.89  3.000
 DOW  H38  O2B  C22  107.48  3.000
 DOW  H39  C23  O3B  110.71  3.000
 DOW  H39  C23  C22  107.89  3.000
 DOW  O3B  C23  C22  106.51  3.000
 DOW  H39  C23  C24  109.53  3.000
 DOW  O3B  C23  C24  111.63  3.000
 DOW  C22  C23  C24  110.48  3.000
 DOW  H40  O3B  C23  109.05  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
 DOW  CONST_01  C2   N1   C6   C5      0.00   0.0  0
 DOW  CONST_02  C2   C3   C4   C5      0.00   0.0  0
 DOW  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 DOW  CONST_04  N1   C2   C3   C4      0.00   0.0  0
 DOW  CONST_05  C6   N1   C2   C3      0.00   0.0  0
 DOW  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 DOW  CONST_07  N1   C6   C5   C5A   180.00   0.0  0
 DOW  CONST_08  C3   C4   C5   C5A   180.00   0.0  0
 DOW  CONST_09  O3   C3   C4   C5    180.00   0.0  0
 DOW  CONST_10  C2A  C2   C3   C4    180.00   0.0  0
 DOW  CONST_11  N1   C2   C3   O3    180.00   0.0  0
 DOW  CONST_12  C4A  C4   C3   C2    180.00   0.0  0
 DOW  CONST_13  C6   N1   C2   C2A   180.00   0.0  0
 DOW  CONST_14  C4A  C4   C5   C6    180.00   0.0  0
 DOW  CONST_15  H9   C6   C5   C4    180.00   0.0  0
 DOW  CONST_16  H9   C6   N1   C2    180.00   0.0  0
 DOW  Var_01    C6   C5   C5A  O4P  -110.51  30.0  2
 DOW  Var_02    C4   C5   C5A  O4P    67.86  30.0  2
 DOW  Var_03    N5A  C4A  C4   C5    145.72  30.0  2
 DOW  Var_04    N5A  C4A  C4   C3    -36.49  30.0  2
 DOW  Var_05    H10  C4A  C4   C5    -95.85  30.0  2
 DOW  Var_06    H11  C4A  C4   C5     20.98  30.0  2
 DOW  Var_07    H3   C5A  C5   C4   -172.50  30.0  2
 DOW  Var_08    H4   C5A  C5   C4    -53.21  30.0  2
 DOW  Var_09    H6   C2A  C2   C3    178.65  30.0  2
 DOW  Var_10    H7   C2A  C2   C3    -61.05  30.0  2
 DOW  Var_11    H8   C2A  C2   C3     58.36  30.0  2
 DOW  Var_12    H10  C4A  C4   C3     81.94  30.0  2
 DOW  Var_13    H11  C4A  C4   C3   -161.23  30.0  2
 DOW  Var_14    H6   C2A  C2   N1     -1.54  30.0  2
 DOW  Var_15    H7   C2A  C2   N1    118.76  30.0  2
 DOW  Var_16    H8   C2A  C2   N1   -121.83  30.0  2
 DOW  Var_17    H3   C5A  C5   C6      9.12  30.0  2
 DOW  Var_18    H4   C5A  C5   C6    128.42  30.0  2
 DOW  Var_19    C5   C5A  O4P  P    -174.05  30.0  2
 DOW  Var_20    C16  N5A  C4A  C4    169.79  30.0  3
 DOW  Var_21    C15  C16  N5A  C4A  -178.17  30.0  3
 DOW  Var_22    H12  N5A  C4A  C4    -68.22  30.0  3
 DOW  Var_23    H12  N5A  C16  C15    60.09  30.0  2
 DOW  Var_24    C5A  O4P  P    O2P  -173.01  30.0  2
 DOW  Var_25    C5A  O4P  P    O3P   -45.34  30.0  2
 DOW  Var_26    C5A  O4P  P    O1P    81.92  30.0  2
 DOW  Var_27    H3   C5A  O4P  P      66.15  30.0  2
 DOW  Var_28    H4   C5A  O4P  P     -52.32  30.0  2
 DOW  Var_29    H14  C16  N5A  C4A   -57.89  30.0  3
 DOW  Var_30    H15  C16  N5A  C4A    59.32  30.0  3
 DOW  Var_31    H10  C4A  N5A  C16    50.78  30.0  1
 DOW  Var_32    H11  C4A  N5A  C16   -65.55  30.0  1

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
 DOW  chir_01  C15  O61  C16  C14  positiv
 DOW  chir_02  C14  O4A  C15  C13  positiv
 DOW  chir_03  C11  O1A  O61  C12  negativ
 DOW  chir_04  C12  N2A  C13  C11  positiv
 DOW  chir_05  C13  O3A  C12  C14  positiv
 DOW  chir_06  C24  O1A  C25  C23  positiv
 DOW  chir_07  C25  N5B  C26  C24  negativ
 DOW  chir_08  C21  N2B  C26  C22  positiv
 DOW  chir_09  C22  O2B  C21  C23  negativ
 DOW  chir_10  C23  O3B  C22  C24  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
 DOW  plan-1  C5A  0.020
 DOW  plan-1  C5   0.020
 DOW  plan-1  C4   0.020
 DOW  plan-1  C3   0.020
 DOW  plan-1  O3   0.020
 DOW  plan-1  C2   0.020
 DOW  plan-1  C2A  0.020
 DOW  plan-1  N1   0.020
 DOW  plan-1  C6   0.020
 DOW  plan-1  C4A  0.020
 DOW  plan-1  H9   0.020

