# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:06:53 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23
#
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
 7HU  7HU  1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone  ligand  66  31  .  2022-07-23  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_7HU
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
 7HU  C1   C  CH3   0  -0.399   0.8087   2.8035   2.9038
 7HU  C3   C  CH2   0  -0.200   1.6330   2.5077   0.7431
 7HU  C5   C  CH2   0  -0.298   4.0356   2.1196   0.3256
 7HU  C7   C  CH1   0  -0.143   4.8784  -0.0594  -0.5074
 7HU  C8   C  CH3   0  -0.676   5.8881  -0.6951  -1.4378
 7HU  C11  C  CH2   0  -0.425   1.1715  -0.2398  -0.1375
 7HU  C12  C  C     0   0.547   1.0081  -1.6248   0.4603
 7HU  C15  C  CH2   0  -0.258  -0.4085  -3.5469   0.9489
 7HU  C16  C  CR5   0  -0.172  -1.8059  -4.0140   0.5013
 7HU  C19  C  CR56  0   0.184  -2.4034  -2.7345  -0.0173
 7HU  C21  C  CR16  0  -0.173  -4.0312  -1.3951  -0.8382
 7HU  C22  C  CR6   0   0.052  -3.1500  -0.3425  -1.0317
 7HU  C23  C  CH2   0  -0.566  -3.6203   0.9587  -1.6352
 7HU  C24  C  CR6   0   0.097  -2.9350   2.1643  -1.0486
 7HU  C25  C  CR16  0  -0.310  -1.9830   2.8716  -1.7764
 7HU  C26  C  CR16  0  -0.242  -1.3244   3.9614  -1.2176
 7HU  C27  C  CR16  0  -0.268  -1.6109   4.3556   0.0810
 7HU  C28  C  CR16  0  -0.236  -2.5587   3.6538   0.8176
 7HU  C31  C  CR56  0   0.367  -1.4295  -1.7404  -0.1490
 7HU  O2   O  O2    0  -0.478   1.7197   2.1155   2.0826
 7HU  C4   C  CH1   0  -0.101   2.6278   1.7191  -0.0937
 7HU  C9   C  CH2   0  -0.283   3.4440  -0.3722  -0.8837
 7HU  N10  N  NT    0  -0.430   2.5084   0.2697   0.0218
 7HU  O13  O  O     0  -0.459   1.9100  -2.1942   1.0448
 7HU  N14  N  NR5   0  -0.607  -0.2093  -2.2247   0.3307
 7HU  C18  C  CH3   0  -0.646  -2.6027  -4.6087   1.6570
 7HU  N20  N  N     0  -0.397  -3.6631  -2.5784  -0.3458
 7HU  C29  C  CR16  0  -0.285  -3.2135   2.5678   0.2564
 7HU  C30  C  CR16  0  -0.229  -1.8123  -0.5193  -0.6767
 7HU  H34  H  HCH3  0   0.207   0.9399   3.8900   2.8426
 7HU  H32  H  HCH3  0   0.208  -0.2305   2.5754   2.6402
 7HU  H33  H  HCH3  0   0.239   0.9814   2.4904   3.9323
 7HU  H35  H  HCH2  0   0.228   0.6131   2.3851   0.3532
 7HU  H36  H  HCH2  0   0.240   1.8611   3.5768   0.6180
 7HU  H38  H  HCH2  0   0.304   4.1912   3.1890   0.2008
 7HU  H39  H  HCH2  0   0.301   4.2344   1.8434   1.3587
 7HU  H42  H  HCH1  0   0.306   5.0575  -0.3683   0.5233
 7HU  H45  H  HCH3  0   0.264   6.9072  -0.4234  -1.1637
 7HU  H43  H  HCH3  0   0.267   5.8040  -1.7785  -1.3710
 7HU  H44  H  HCH3  0   0.248   5.7178  -0.4062  -2.4755
 7HU  H49  H  HCH2  0   0.260   0.8438  -0.2489  -1.1888
 7HU  H48  H  HCH2  0   0.287   0.4736   0.3987   0.4045
 7HU  H51  H  HCH2  0   0.262  -0.3489  -3.4475   2.0353
 7HU  H50  H  HCH2  0   0.263   0.3758  -4.2333   0.6331
 7HU  H58  H  HCR6  0   0.256  -5.0803  -1.2791  -1.0900
 7HU  H60  H  HCH2  0   0.276  -3.4468   0.9326  -2.7145
 7HU  H59  H  HCH2  0   0.269  -4.7019   1.0389  -1.5023
 7HU  H61  H  HCR6  0   0.253  -1.7521   2.5675  -2.7908
 7HU  H62  H  HCR6  0   0.255  -0.5861   4.4982  -1.7992
 7HU  H63  H  HCR6  0   0.255  -1.0970   5.2006   0.5207
 7HU  H64  H  HCR6  0   0.256  -2.7875   3.9538   1.8323
 7HU  H37  H  HCH1  0   0.250   2.4724   2.0546  -1.1354
 7HU  H47  H  HCH2  0   0.228   3.2663  -0.0778  -1.9325
 7HU  H46  H  HCH2  0   0.285   3.3325  -1.4532  -0.8331
 7HU  H52  H  HCH3  0   0.239  -1.2247  -5.9406  -0.3064
 7HU  H53  H  HCH3  0   0.238  -2.7018  -5.2810  -1.0162
 7HU  H54  H  HCH3  0   0.236  -1.1287  -4.6287  -1.4837
 7HU  H57  H  HCH3  0   0.235  -2.6930  -3.9039   2.4842
 7HU  H55  H  HCH3  0   0.237  -3.6066  -4.8810   1.3312
 7HU  H56  H  HCH3  0   0.238  -2.1140  -5.5101   2.0305
 7HU  H65  H  HCR6  0   0.250  -3.9486   2.0247   0.8395
 7HU  H66  H  HCR6  0   0.259  -1.1356   0.3077  -0.8157
 7HU  N6   N  NT2   1  -0.656   5.0450   1.4273  -0.5148
 7HU  H41  H  HNT2  0   0.477   5.9823   1.6749  -0.1943
 7HU  C17  C  CH3   0  -0.643  -1.7084  -5.0232  -0.6472
 7HU  H40  H  HNT2  0   0.460   4.9865   1.7753  -1.4748

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
 7HU  C28  C29  aromatic  1.387  0.020  1.387
 7HU  C28  C27  aromatic  1.390  0.020  1.390
 7HU  C29  C24  aromatic  1.394  0.020  1.394
 7HU  N20  C21  aromatic  1.334  0.020  1.334
 7HU  N20  C19  aromatic  1.311  0.020  1.311
 7HU  C21  C22  aromatic  1.386  0.020  1.386
 7HU  C17  C16  single    1.532  0.020  1.532
 7HU  C27  C26  aromatic  1.387  0.020  1.387
 7HU  C18  C16  single    1.525  0.020  1.525
 7HU  C19  C16  single    1.504  0.020  1.504
 7HU  C19  C31  aromatic  1.398  0.020  1.398
 7HU  C16  C15  single    1.540  0.020  1.540
 7HU  C24  C23  single    1.506  0.020  1.506
 7HU  C24  C25  aromatic  1.391  0.020  1.391
 7HU  C22  C23  single    1.509  0.020  1.509
 7HU  C22  C30  aromatic  1.395  0.020  1.395
 7HU  C26  C25  aromatic  1.391  0.020  1.391
 7HU  C31  C30  aromatic  1.384  0.020  1.384
 7HU  C31  N14  single    1.398  0.020  1.398
 7HU  C15  N14  single    1.473  0.020  1.473
 7HU  N14  C12  single    1.363  0.020  1.363
 7HU  C12  O13  double    1.216  0.020  1.216
 7HU  C12  C11  single    1.517  0.020  1.517
 7HU  C1   O2   single    1.406  0.020  1.406
 7HU  C11  N10  single    1.440  0.020  1.440
 7HU  O2   C3   single    1.398  0.020  1.398
 7HU  N10  C9   single    1.452  0.020  1.452
 7HU  N10  C4   single    1.459  0.020  1.459
 7HU  C3   C4   single    1.520  0.020  1.520
 7HU  C9   C7   single    1.516  0.020  1.516
 7HU  C4   C5   single    1.523  0.020  1.523
 7HU  C7   C8   single    1.513  0.020  1.513
 7HU  C7   N6   single    1.496  0.020  1.496
 7HU  C5   N6   single    1.485  0.020  1.485
 7HU  C1   H34  single    0.970  0.020  1.090
 7HU  C1   H32  single    0.970  0.020  1.090
 7HU  C1   H33  single    0.970  0.020  1.090
 7HU  C3   H35  single    0.970  0.020  1.090
 7HU  C3   H36  single    0.970  0.020  1.090
 7HU  C5   H38  single    0.970  0.020  1.090
 7HU  C5   H39  single    0.970  0.020  1.090
 7HU  C7   H42  single    0.970  0.020  1.090
 7HU  C8   H45  single    0.970  0.020  1.090
 7HU  C8   H43  single    0.970  0.020  1.090
 7HU  C8   H44  single    0.970  0.020  1.090
 7HU  C11  H49  single    0.970  0.020  1.090
 7HU  C11  H48  single    0.970  0.020  1.090
 7HU  C15  H51  single    0.970  0.020  1.090
 7HU  C15  H50  single    0.970  0.020  1.090
 7HU  C21  H58  single    0.930  0.020  1.080
 7HU  C23  H60  single    0.970  0.020  1.090
 7HU  C23  H59  single    0.970  0.020  1.090
 7HU  C25  H61  single    0.930  0.020  1.080
 7HU  C26  H62  single    0.930  0.020  1.080
 7HU  C27  H63  single    0.930  0.020  1.080
 7HU  C28  H64  single    0.930  0.020  1.080
 7HU  C4   H37  single    0.970  0.020  1.090
 7HU  N6   H40  single    0.890  0.020  1.040
 7HU  C9   H47  single    0.970  0.020  1.090
 7HU  C9   H46  single    0.970  0.020  1.090
 7HU  C17  H52  single    0.970  0.020  1.090
 7HU  C17  H53  single    0.970  0.020  1.090
 7HU  C17  H54  single    0.970  0.020  1.090
 7HU  C18  H57  single    0.970  0.020  1.090
 7HU  C18  H55  single    0.970  0.020  1.090
 7HU  C18  H56  single    0.970  0.020  1.090
 7HU  C29  H65  single    0.930  0.020  1.080
 7HU  C30  H66  single    0.930  0.020  1.080
 7HU  N6   H41  single    0.890  0.020  1.040

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
 7HU  H33  C1   H32  108.52  3.000
 7HU  H33  C1   H34  108.59  3.000
 7HU  H32  C1   H34  107.84  3.000
 7HU  H33  C1   O2   107.95  3.000
 7HU  H32  C1   O2   111.84  3.000
 7HU  H34  C1   O2   112.01  3.000
 7HU  H36  C3   H35  105.10  3.000
 7HU  H36  C3   C4   107.80  3.000
 7HU  H35  C3   C4   110.75  3.000
 7HU  H36  C3   O2   111.62  3.000
 7HU  H35  C3   O2   111.48  3.000
 7HU  C4   C3   O2   109.95  3.000
 7HU  N6   C5   H39  107.15  3.000
 7HU  H39  C5   H38  109.42  3.000
 7HU  N6   C5   H38  107.23  3.000
 7HU  H39  C5   C4   111.33  3.000
 7HU  H38  C5   C4   111.06  3.000
 7HU  N6   C5   C4   110.49  3.000
 7HU  N6   C7   H42  105.53  3.000
 7HU  H42  C7   C9   109.37  3.000
 7HU  N6   C7   C9   108.01  3.000
 7HU  H42  C7   C8   110.64  3.000
 7HU  N6   C7   C8   109.88  3.000
 7HU  C9   C7   C8   113.09  3.000
 7HU  H44  C8   H43  108.05  3.000
 7HU  H44  C8   H45  108.62  3.000
 7HU  H43  C8   H45  107.76  3.000
 7HU  H44  C8   C7   111.69  3.000
 7HU  H43  C8   C7   109.19  3.000
 7HU  H45  C8   C7   111.39  3.000
 7HU  H48  C11  H49  106.80  3.000
 7HU  H48  C11  N10  109.40  3.000
 7HU  H49  C11  N10  112.63  3.000
 7HU  H48  C11  C12  105.66  3.000
 7HU  H49  C11  C12  109.67  3.000
 7HU  N10  C11  C12  112.30  3.000
 7HU  N14  C12  O13  120.12  3.000
 7HU  O13  C12  C11  122.46  3.000
 7HU  N14  C12  C11  117.41  3.000
 7HU  H50  C15  H51  107.84  3.000
 7HU  H50  C15  N14  110.28  3.000
 7HU  H51  C15  N14  109.16  3.000
 7HU  H50  C15  C16  112.21  3.000
 7HU  H51  C15  C16  111.48  3.000
 7HU  N14  C15  C16  105.85  3.000
 7HU  C18  C16  C17  110.16  3.000
 7HU  C18  C16  C19  112.67  3.000
 7HU  C17  C16  C19  109.09  3.000
 7HU  C19  C16  C15  101.69  3.000
 7HU  C18  C16  C15  111.86  3.000
 7HU  C17  C16  C15  111.10  3.000
 7HU  N20  C19  C31  124.13  3.000
 7HU  C31  C19  C16  111.14  3.000
 7HU  N20  C19  C16  124.70  3.000
 7HU  H58  C21  N20  116.58  3.000
 7HU  H58  C21  C22  120.06  3.000
 7HU  N20  C21  C22  123.35  3.000
 7HU  C30  C22  C23  120.64  3.000
 7HU  C30  C22  C21  118.53  3.000
 7HU  C23  C22  C21  120.81  3.000
 7HU  H59  C23  H60  106.20  3.000
 7HU  H59  C23  C24  110.14  3.000
 7HU  H60  C23  C24  109.36  3.000
 7HU  H59  C23  C22  108.85  3.000
 7HU  H60  C23  C22  108.94  3.000
 7HU  C24  C23  C22  113.12  3.000
 7HU  C29  C24  C25  118.63  3.000
 7HU  C25  C24  C23  120.97  3.000
 7HU  C29  C24  C23  120.36  3.000
 7HU  H61  C25  C26  119.67  3.000
 7HU  H61  C25  C24  119.51  3.000
 7HU  C26  C25  C24  120.81  3.000
 7HU  H62  C26  C27  120.20  3.000
 7HU  H62  C26  C25  119.72  3.000
 7HU  C27  C26  C25  120.07  3.000
 7HU  H63  C27  C28  120.17  3.000
 7HU  H63  C27  C26  120.27  3.000
 7HU  C28  C27  C26  119.56  3.000
 7HU  H64  C28  C29  119.77  3.000
 7HU  H64  C28  C27  120.05  3.000
 7HU  C29  C28  C27  120.18  3.000
 7HU  C30  C31  N14  132.68  3.000
 7HU  N14  C31  C19  109.24  3.000
 7HU  C30  C31  C19  118.08  3.000
 7HU  C3   O2   C1   112.46  3.000
 7HU  H37  C4   N10  111.39  3.000
 7HU  H37  C4   C5   108.04  3.000
 7HU  N10  C4   C5   108.37  3.000
 7HU  H37  C4   C3   105.62  3.000
 7HU  C5   C4   C3   108.48  3.000
 7HU  N10  C4   C3   114.72  3.000
 7HU  H46  C9   H47  107.02  3.000
 7HU  H46  C9   N10  110.13  3.000
 7HU  H47  C9   N10  111.78  3.000
 7HU  H46  C9   C7   106.89  3.000
 7HU  H47  C9   C7   109.47  3.000
 7HU  N10  C9   C7   111.34  3.000
 7HU  C9   N10  C4   109.70  3.000
 7HU  C4   N10  C11  114.76  3.000
 7HU  C9   N10  C11  111.91  3.000
 7HU  C31  N14  C15  109.69  3.000
 7HU  C15  N14  C12  118.42  3.000
 7HU  C31  N14  C12  131.27  3.000
 7HU  H56  C18  H55  107.97  3.000
 7HU  H56  C18  H57  108.14  3.000
 7HU  H55  C18  H57  108.17  3.000
 7HU  H56  C18  C16  110.34  3.000
 7HU  H55  C18  C16  110.62  3.000
 7HU  H57  C18  C16  111.48  3.000
 7HU  C21  N20  C19  117.61  3.000
 7HU  H65  C29  C28  119.66  3.000
 7HU  H65  C29  C24  119.60  3.000
 7HU  C28  C29  C24  120.74  3.000
 7HU  H66  C30  C31  123.55  3.000
 7HU  H66  C30  C22  118.16  3.000
 7HU  C31  C30  C22  118.29  3.000
 7HU  H41  N6   H40  105.34  3.000
 7HU  H41  N6   C7   109.98  3.000
 7HU  H40  N6   C7   109.66  3.000
 7HU  H41  N6   C5   109.47  3.000
 7HU  H40  N6   C5   109.49  3.000
 7HU  C7   N6   C5   112.64  3.000
 7HU  H54  C17  H53  108.06  3.000
 7HU  H54  C17  H52  107.92  3.000
 7HU  H53  C17  H52  108.10  3.000
 7HU  H54  C17  C16  111.73  3.000
 7HU  H53  C17  C16  110.57  3.000
 7HU  H52  C17  C16  110.34  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
 7HU  CONST_01  C22  C21  N20  C19     0.00   0.0  0
 7HU  CONST_02  C22  C30  C31  C19     0.00   0.0  0
 7HU  CONST_03  C31  C19  N20  C21     0.00   0.0  0
 7HU  CONST_04  C31  C30  C22  C21     0.00   0.0  0
 7HU  CONST_05  C27  C28  C29  C24     0.00   0.0  0
 7HU  CONST_06  C27  C26  C25  C24     0.00   0.0  0
 7HU  CONST_07  C28  C29  C24  C25     0.00   0.0  0
 7HU  CONST_08  C28  C27  C26  C25     0.00   0.0  0
 7HU  CONST_09  C29  C28  C27  C26     0.00   0.0  0
 7HU  CONST_10  C29  C24  C25  C26     0.00   0.0  0
 7HU  CONST_11  C30  C22  C21  N20     0.00   0.0  0
 7HU  CONST_12  C30  C31  C19  N20     0.00   0.0  0
 7HU  CONST_13  C28  C29  C24  C23   180.00   0.0  0
 7HU  CONST_14  C26  C25  C24  C23   180.00   0.0  0
 7HU  CONST_15  N20  C21  C22  C23   180.00   0.0  0
 7HU  CONST_16  C31  C30  C22  C23   180.00   0.0  0
 7HU  CONST_17  H58  C21  N20  C19   180.00   0.0  0
 7HU  CONST_18  H66  C30  C31  C19   180.00   0.0  0
 7HU  CONST_19  H64  C28  C29  C24   180.00   0.0  0
 7HU  CONST_20  H62  C26  C25  C24   180.00   0.0  0
 7HU  CONST_21  H65  C29  C24  C25   180.00   0.0  0
 7HU  CONST_22  H63  C27  C26  C25   180.00   0.0  0
 7HU  CONST_23  H61  C25  C26  C27   180.00   0.0  0
 7HU  CONST_24  C31  N14  C12  C11     0.00   0.0  0
 7HU  CONST_25  C15  N14  C12  C11   180.00   0.0  0
 7HU  CONST_26  O13  C12  N14  C15     0.00   0.0  0
 7HU  CONST_27  O13  C12  N14  C31   180.00   0.0  0
 7HU  Var_01    C4   N10  C9   C7     63.92  30.0  1
 7HU  Var_02    C4   C5   N6   C7    -54.85  30.0  1
 7HU  Var_03    N20  C19  C16  C15  -170.14  30.0  1
 7HU  Var_04    C19  C31  N14  C15    -6.59  30.0  1
 7HU  Var_05    C31  N14  C15  C16    13.99  30.0  1
 7HU  Var_06    N14  C15  C16  C19   -15.07  30.0  1
 7HU  Var_07    C24  C23  C22  C21   144.34  30.0  2
 7HU  Var_08    C29  C24  C23  C22   -70.80  30.0  3
 7HU  Var_09    C9   N10  C11  C12    74.46  30.0  3
 7HU  Var_10    N14  C12  C11  N10  -178.01  30.0  1
 7HU  Var_11    H52  C17  C16  C15    65.48  30.0  3
 7HU  Var_12    H57  C18  C16  C15    56.42  30.0  3
 7HU  Var_13    C4   C3   O2   C1   -179.33  30.0  3
 7HU  Var_14    H34  C1   O2   C3    -56.96  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
 7HU  chir_01  C7  C9   C8  N6  negativ
 7HU  chir_02  C4  N10  C5  C3  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
 7HU  plan-1  C23  0.020
 7HU  plan-1  C24  0.020
 7HU  plan-1  C25  0.020
 7HU  plan-1  C26  0.020
 7HU  plan-1  C27  0.020
 7HU  plan-1  C28  0.020
 7HU  plan-1  C29  0.020
 7HU  plan-1  H61  0.020
 7HU  plan-1  H62  0.020
 7HU  plan-1  H63  0.020
 7HU  plan-1  H64  0.020
 7HU  plan-1  H65  0.020
 7HU  plan-2  C16  0.020
 7HU  plan-2  C19  0.020
 7HU  plan-2  C21  0.020
 7HU  plan-2  C22  0.020
 7HU  plan-2  C23  0.020
 7HU  plan-2  C31  0.020
 7HU  plan-2  N14  0.020
 7HU  plan-2  N20  0.020
 7HU  plan-2  C30  0.020
 7HU  plan-2  H58  0.020
 7HU  plan-2  H66  0.020
 7HU  plan-3  C11  0.020
 7HU  plan-3  C12  0.020
 7HU  plan-3  C15  0.020
 7HU  plan-3  C31  0.020
 7HU  plan-3  O13  0.020
 7HU  plan-3  N14  0.020

