# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:45:54 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
#
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
 9MU  9MU  N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide  ligand  66  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9MU
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
 9MU  N12   N  NC1   0  -0.717  -0.8165   2.1855   0.1697
 9MU  C15   C  CH1   0  -0.235  -0.0325   1.5331   1.1984
 9MU  C17   C  C     0   0.575   1.4272   1.9859   1.1835
 9MU  O20   O  O     0  -0.487   1.7171   3.1529   0.9703
 9MU  C16   C  CH2   0  -0.530  -0.6761   1.8105   2.5641
 9MU  C18   C  CR6   0   0.159  -2.0764   1.2685   2.6123
 9MU  C21   C  CR16  0  -0.296  -2.2959  -0.0993   2.7581
 9MU  C22   C  CR16  0  -0.309  -3.1749   2.1069   2.4559
 9MU  C24   C  CR16  0  -0.222  -3.5818  -0.6185   2.7433
 9MU  C25   C  CR16  0  -0.245  -4.4651   1.5926   2.4465
 9MU  C27   C  CR16  0  -0.268  -4.6722   0.2274   2.5880
 9MU  S11   S  S     0   1.386  -0.6707   1.6348  -1.3808
 9MU  O14   O  OS    0  -0.660  -1.5897   2.4373  -2.1742
 9MU  O13   O  OS    0  -0.642   0.7178   1.5530  -1.8179
 9MU  C3    C  CR16  0  -0.249  -2.6027  -0.1958  -0.9002
 9MU  C7    C  CR6   0  -0.251  -1.2783  -0.0170  -1.1982
 9MU  C9    C  CR16  0  -0.267  -0.3885  -1.1008  -1.3419
 9MU  C5    C  CR16  0  -0.329  -0.8684  -2.3702  -1.1738
 9MU  C6    C  CR16  0  -0.312  -2.7380  -3.9118  -0.6794
 9MU  C10   C  CR16  0  -0.247  -4.0577  -4.1042  -0.3764
 9MU  C8    C  CR16  0  -0.257  -4.9335  -3.0037  -0.2497
 9MU  C4    C  CR16  0  -0.281  -4.4694  -1.7306  -0.4241
 9MU  C1    C  CR66  0   0.130  -3.1083  -1.5002  -0.7319
 9MU  C2    C  CR66  0   0.133  -2.2277  -2.6056  -0.8658
 9MU  N19   N  NH1   0  -0.636   2.3064   1.0160   1.4577
 9MU  C23   C  CH2   0  -0.258   3.7440   1.1740   1.4811
 9MU  C26   C  CH1   0  -0.276   4.4342   0.1564   0.5803
 9MU  C28   C  CH2   0  -0.299   4.0234   0.3290  -0.8830
 9MU  C29   C  CH2   0  -0.432   5.9532   0.2659   0.7201
 9MU  N30   N  NT    0  -0.446   4.7206  -0.6209  -1.7270
 9MU  C31   C  CH2   0  -0.430   6.6809  -0.6636  -0.2482
 9MU  C32   C  CH2   0  -0.353   6.1606  -0.4549  -1.6663
 9MU  C33   C  C     0   0.571   4.1132  -1.8200  -2.0120
 9MU  N34   N  NH2   0  -0.847   4.9417  -2.8073  -2.5111
 9MU  N35   N  N     0  -0.716   2.8375  -1.9390  -1.9004
 9MU  H12   H  HNC1  0   0.411  -0.7966   3.2016   0.2078
 9MU  H15   H  HCH1  0   0.286  -0.0904   0.4542   1.0255
 9MU  H161  H  HCH2  0   0.276  -0.0581   1.3484   3.3374
 9MU  H162  H  HCH2  0   0.268  -0.6707   2.8868   2.7526
 9MU  H21   H  HCR6  0   0.242  -1.4522  -0.7695   2.8812
 9MU  H22   H  HCR6  0   0.243  -3.0225   3.1735   2.3403
 9MU  H24   H  HCR6  0   0.248  -3.7330  -1.6850   2.8472
 9MU  H25   H  HCR6  0   0.252  -5.3085   2.2606   2.3257
 9MU  H27   H  HCR6  0   0.251  -5.6768  -0.1757   2.5764
 9MU  H9    H  HCR6  0   0.333   0.6623  -0.9497  -1.5650
 9MU  H5    H  HCR6  0   0.260  -0.1959  -3.2135  -1.2709
 9MU  H6    H  HCR6  0   0.261  -2.0683  -4.7571  -0.7790
 9MU  H10   H  HCR6  0   0.264  -4.4385  -5.1068  -0.2326
 9MU  H8    H  HCR6  0   0.263  -5.9752  -3.1750  -0.0128
 9MU  H4    H  HCR6  0   0.258  -5.1356  -0.8833  -0.3264
 9MU  H19   H  HNH1  0   0.399   1.9549   0.0860   1.6247
 9MU  H231  H  HCH2  0   0.246   3.9812   2.1877   1.1573
 9MU  H232  H  HCH2  0   0.252   4.1103   1.0674   2.5064
 9MU  H26   H  HCH1  0   0.232   4.1294  -0.8502   0.8982
 9MU  H281  H  HCH2  0   0.288   2.9529   0.2047  -1.0145
 9MU  H282  H  HCH2  0   0.223   4.2815   1.3412  -1.2179
 9MU  H291  H  HCH2  0   0.217   6.2572   1.2999   0.5160
 9MU  H292  H  HCH2  0   0.239   6.2528   0.0513   1.7490
 9MU  H311  H  HCH2  0   0.237   7.7565  -0.4762  -0.2166
 9MU  H312  H  HCH2  0   0.223   6.5316  -1.7071   0.0481
 9MU  H321  H  HCH2  0   0.258   6.6595  -1.1023  -2.3852
 9MU  H322  H  HCH2  0   0.246   6.3851   0.5686  -1.9839
 9MU  H341  H  HNH2  0   0.391   5.8549  -2.9081  -2.0971
 9MU  H342  H  HNH2  0   0.386   4.4911  -3.7033  -2.6071
 9MU  H35   H  H     0   0.316   2.5440  -2.8735  -2.1569
 9MU  H3    H  HCR6  0   0.277  -3.2719   0.6469  -0.7766

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
 9MU  C1   C2    aromatic  1.420  0.020  1.420
 9MU  C1   C3    aromatic  1.409  0.020  1.409
 9MU  C1   C4    aromatic  1.414  0.020  1.414
 9MU  C2   C5    aromatic  1.413  0.020  1.413
 9MU  C2   C6    aromatic  1.415  0.020  1.415
 9MU  C3   C7    aromatic  1.369  0.020  1.369
 9MU  C4   C8    aromatic  1.366  0.020  1.366
 9MU  C5   C9    aromatic  1.368  0.020  1.368
 9MU  C6   C10   aromatic  1.368  0.020  1.368
 9MU  C7   C9    aromatic  1.410  0.020  1.410
 9MU  C7   S11   single    1.769  0.020  1.769
 9MU  C8   C10   aromatic  1.412  0.020  1.412
 9MU  S11  N12   single    1.652  0.020  1.652
 9MU  S11  O13   double    1.458  0.020  1.458
 9MU  S11  O14   double    1.455  0.020  1.455
 9MU  N12  C15   single    1.449  0.020  1.449
 9MU  C15  C16   single    1.535  0.020  1.535
 9MU  C15  C17   single    1.528  0.020  1.528
 9MU  C16  C18   single    1.502  0.020  1.502
 9MU  C17  N19   single    1.338  0.020  1.338
 9MU  C17  O20   double    1.221  0.020  1.221
 9MU  C18  C21   aromatic  1.393  0.020  1.393
 9MU  C18  C22   aromatic  1.391  0.020  1.391
 9MU  N19  C23   single    1.447  0.020  1.447
 9MU  C21  C24   aromatic  1.387  0.020  1.387
 9MU  C22  C25   aromatic  1.389  0.020  1.389
 9MU  C23  C26   single    1.524  0.020  1.524
 9MU  C24  C27   aromatic  1.389  0.020  1.389
 9MU  C25  C27   aromatic  1.388  0.020  1.388
 9MU  C26  C28   single    1.530  0.020  1.530
 9MU  C26  C29   single    1.529  0.020  1.529
 9MU  C28  N30   single    1.449  0.020  1.449
 9MU  C29  C31   single    1.527  0.020  1.527
 9MU  N30  C32   single    1.451  0.020  1.451
 9MU  N30  C33   single    1.374  0.020  1.374
 9MU  C31  C32   single    1.525  0.020  1.525
 9MU  C33  N34   single    1.382  0.020  1.382
 9MU  C33  N35   double    1.286  0.020  1.286
 9MU  C3   H3    single    0.930  0.020  1.080
 9MU  C4   H4    single    0.930  0.020  1.080
 9MU  C5   H5    single    0.930  0.020  1.080
 9MU  C6   H6    single    0.930  0.020  1.080
 9MU  C8   H8    single    0.930  0.020  1.080
 9MU  C9   H9    single    0.930  0.020  1.080
 9MU  C10  H10   single    0.930  0.020  1.080
 9MU  N12  H12   single    0.890  0.020  1.040
 9MU  C15  H15   single    0.970  0.020  1.090
 9MU  C16  H161  single    0.970  0.020  1.090
 9MU  C16  H162  single    0.970  0.020  1.090
 9MU  N19  H19   single    0.860  0.020  1.020
 9MU  C21  H21   single    0.930  0.020  1.080
 9MU  C22  H22   single    0.930  0.020  1.080
 9MU  C23  H231  single    0.970  0.020  1.090
 9MU  C23  H232  single    0.970  0.020  1.090
 9MU  C24  H24   single    0.930  0.020  1.080
 9MU  C25  H25   single    0.930  0.020  1.080
 9MU  C26  H26   single    0.970  0.020  1.090
 9MU  C27  H27   single    0.930  0.020  1.080
 9MU  C28  H281  single    0.970  0.020  1.090
 9MU  C28  H282  single    0.970  0.020  1.090
 9MU  C29  H291  single    0.970  0.020  1.090
 9MU  C29  H292  single    0.970  0.020  1.090
 9MU  C31  H311  single    0.970  0.020  1.090
 9MU  C31  H312  single    0.970  0.020  1.090
 9MU  C32  H321  single    0.970  0.020  1.090
 9MU  C32  H322  single    0.970  0.020  1.090
 9MU  N34  H341  single    0.890  0.020  1.040
 9MU  N34  H342  single    0.890  0.020  1.040
 9MU  N35  H35   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
 9MU  H12   N12  S11   111.50  3.000
 9MU  H12   N12  C15   114.38  3.000
 9MU  S11   N12  C15   117.95  3.000
 9MU  H15   C15  C16   107.25  3.000
 9MU  H15   C15  C17   109.95  3.000
 9MU  C16   C15  C17   110.82  3.000
 9MU  H15   C15  N12   107.66  3.000
 9MU  C17   C15  N12   112.12  3.000
 9MU  C16   C15  N12   108.88  3.000
 9MU  N19   C17  O20   124.94  3.000
 9MU  O20   C17  C15   120.77  3.000
 9MU  N19   C17  C15   114.27  3.000
 9MU  H162  C16  H161  106.96  3.000
 9MU  H162  C16  C18   110.76  3.000
 9MU  H161  C16  C18   110.61  3.000
 9MU  H162  C16  C15   109.24  3.000
 9MU  H161  C16  C15   108.43  3.000
 9MU  C18   C16  C15   110.74  3.000
 9MU  C22   C18  C21   118.64  3.000
 9MU  C22   C18  C16   121.01  3.000
 9MU  C21   C18  C16   120.30  3.000
 9MU  H21   C21  C24   119.42  3.000
 9MU  H21   C21  C18   119.74  3.000
 9MU  C24   C21  C18   120.84  3.000
 9MU  H22   C22  C25   119.63  3.000
 9MU  H22   C22  C18   119.62  3.000
 9MU  C25   C22  C18   120.75  3.000
 9MU  H24   C24  C27   120.09  3.000
 9MU  H24   C24  C21   119.83  3.000
 9MU  C27   C24  C21   120.08  3.000
 9MU  H25   C25  C27   120.13  3.000
 9MU  H25   C25  C22   119.73  3.000
 9MU  C27   C25  C22   120.13  3.000
 9MU  H27   C27  C25   120.24  3.000
 9MU  H27   C27  C24   120.20  3.000
 9MU  C25   C27  C24   119.56  3.000
 9MU  C7    S11  O13   107.79  3.000
 9MU  O13   S11  O14   117.96  3.000
 9MU  C7    S11  O14   110.74  3.000
 9MU  O14   S11  N12   105.79  3.000
 9MU  O13   S11  N12   112.59  3.000
 9MU  C7    S11  N12   100.61  3.000
 9MU  H3    C3   C1    119.01  3.000
 9MU  H3    C3   C7    121.38  3.000
 9MU  C1    C3   C7    119.60  3.000
 9MU  C9    C7   C3    122.16  3.000
 9MU  C9    C7   S11   119.37  3.000
 9MU  C3    C7   S11   118.46  3.000
 9MU  H9    C9   C5    119.64  3.000
 9MU  H9    C9   C7    121.69  3.000
 9MU  C5    C9   C7    118.66  3.000
 9MU  H5    C5   C2    119.15  3.000
 9MU  H5    C5   C9    119.59  3.000
 9MU  C2    C5   C9    121.26  3.000
 9MU  H6    C6   C2    119.05  3.000
 9MU  H6    C6   C10   120.48  3.000
 9MU  C2    C6   C10   120.47  3.000
 9MU  H10   C10  C8    119.46  3.000
 9MU  H10   C10  C6    119.96  3.000
 9MU  C8    C10  C6    120.58  3.000
 9MU  H8    C8   C4    120.17  3.000
 9MU  H8    C8   C10   119.57  3.000
 9MU  C4    C8   C10   120.26  3.000
 9MU  H4    C4   C1    118.98  3.000
 9MU  H4    C4   C8    120.59  3.000
 9MU  C1    C4   C8    120.43  3.000
 9MU  C2    C1   C4    119.38  3.000
 9MU  C4    C1   C3    121.47  3.000
 9MU  C2    C1   C3    119.15  3.000
 9MU  C1    C2   C6    118.87  3.000
 9MU  C6    C2   C5    121.96  3.000
 9MU  C1    C2   C5    119.17  3.000
 9MU  H19   N19  C23   116.39  3.000
 9MU  H19   N19  C17   118.28  3.000
 9MU  C23   N19  C17   125.27  3.000
 9MU  H232  C23  H231  107.22  3.000
 9MU  H232  C23  C26   109.71  3.000
 9MU  H231  C23  C26   110.29  3.000
 9MU  H232  C23  N19   109.71  3.000
 9MU  H231  C23  N19   108.24  3.000
 9MU  C26   C23  N19   111.57  3.000
 9MU  H26   C26  C29   108.34  3.000
 9MU  H26   C26  C28   107.80  3.000
 9MU  C29   C26  C28   110.25  3.000
 9MU  H26   C26  C23   108.36  3.000
 9MU  C29   C26  C23   110.36  3.000
 9MU  C28   C26  C23   111.62  3.000
 9MU  H282  C28  H281  107.50  3.000
 9MU  H282  C28  N30   108.29  3.000
 9MU  H281  C28  N30   109.19  3.000
 9MU  H282  C28  C26   109.45  3.000
 9MU  H281  C28  C26   111.58  3.000
 9MU  N30   C28  C26   110.72  3.000
 9MU  H292  C29  H291  106.51  3.000
 9MU  H292  C29  C31   110.30  3.000
 9MU  H291  C29  C31   108.90  3.000
 9MU  H292  C29  C26   110.14  3.000
 9MU  H291  C29  C26   109.01  3.000
 9MU  C31   C29  C26   111.83  3.000
 9MU  C33   N30  C32   123.18  3.000
 9MU  C33   N30  C28   118.69  3.000
 9MU  C32   N30  C28   112.22  3.000
 9MU  H312  C31  H311  106.86  3.000
 9MU  H312  C31  C32   109.61  3.000
 9MU  H311  C31  C32   109.84  3.000
 9MU  H312  C31  C29   110.10  3.000
 9MU  H311  C31  C29   110.28  3.000
 9MU  C32   C31  C29   110.11  3.000
 9MU  H322  C32  H321  105.69  3.000
 9MU  H322  C32  C31   109.13  3.000
 9MU  H321  C32  C31   112.11  3.000
 9MU  H322  C32  N30   107.36  3.000
 9MU  H321  C32  N30   111.06  3.000
 9MU  C31   C32  N30   111.22  3.000
 9MU  N35   C33  N34   124.05  3.000
 9MU  N35   C33  N30   120.08  3.000
 9MU  N34   C33  N30   115.67  3.000
 9MU  H342  N34  H341  110.82  3.000
 9MU  H342  N34  C33   113.67  3.000
 9MU  H341  N34  C33   117.80  3.000
 9MU  H35   N35  C33   110.55  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
 9MU  CONST_01  C27   C24  C21  C18     0.00   0.0  0
 9MU  CONST_02  C27   C25  C22  C18     0.00   0.0  0
 9MU  CONST_03  C25   C22  C18  C21     0.00   0.0  0
 9MU  CONST_04  C25   C27  C24  C21     0.00   0.0  0
 9MU  CONST_05  C24   C21  C18  C22     0.00   0.0  0
 9MU  CONST_06  C24   C27  C25  C22     0.00   0.0  0
 9MU  CONST_07  C5    C2   C1   C3      0.00   0.0  0
 9MU  CONST_08  C6    C2   C1   C3    180.00   0.0  0
 9MU  CONST_09  C8    C4   C1   C3    180.00   0.0  0
 9MU  CONST_10  C5    C9   C7   C3      0.00   0.0  0
 9MU  CONST_11  C2    C1   C3   C7      0.00   0.0  0
 9MU  CONST_12  C4    C1   C3   C7    180.00   0.0  0
 9MU  CONST_13  C2    C5   C9   C7      0.00   0.0  0
 9MU  CONST_14  C1    C2   C5   C9      0.00   0.0  0
 9MU  CONST_15  C6    C2   C5   C9    180.00   0.0  0
 9MU  CONST_16  C1    C3   C7   C9      0.00   0.0  0
 9MU  CONST_17  C4    C1   C2   C5    180.00   0.0  0
 9MU  CONST_18  C10   C6   C2   C5    180.00   0.0  0
 9MU  CONST_19  C4    C1   C2   C6      0.00   0.0  0
 9MU  CONST_20  C4    C8   C10  C6      0.00   0.0  0
 9MU  CONST_21  C1    C2   C6   C10     0.00   0.0  0
 9MU  CONST_22  C1    C4   C8   C10     0.00   0.0  0
 9MU  CONST_23  C2    C1   C4   C8      0.00   0.0  0
 9MU  CONST_24  C2    C6   C10  C8      0.00   0.0  0
 9MU  CONST_25  C24   C21  C18  C16   180.00   0.0  0
 9MU  CONST_26  C25   C22  C18  C16   180.00   0.0  0
 9MU  CONST_27  C1    C3   C7   S11   180.00   0.0  0
 9MU  CONST_28  C5    C9   C7   S11   180.00   0.0  0
 9MU  CONST_29  H24   C24  C21  C18   180.00   0.0  0
 9MU  CONST_30  H25   C25  C22  C18   180.00   0.0  0
 9MU  CONST_31  H22   C22  C18  C21   180.00   0.0  0
 9MU  CONST_32  H27   C27  C24  C21   180.00   0.0  0
 9MU  CONST_33  H21   C21  C18  C22   180.00   0.0  0
 9MU  CONST_34  H4    C4   C1   C3      0.00   0.0  0
 9MU  CONST_35  H9    C9   C7   C3    180.00   0.0  0
 9MU  CONST_36  H5    C5   C9   C7    180.00   0.0  0
 9MU  CONST_37  H3    C3   C7   C9    180.00   0.0  0
 9MU  CONST_38  H6    C6   C2   C5      0.00   0.0  0
 9MU  CONST_39  H8    C8   C10  C6    180.00   0.0  0
 9MU  CONST_40  H10   C10  C8   C4    180.00   0.0  0
 9MU  CONST_43  N34   C33  N30  C32     0.00   0.0  0
 9MU  CONST_44  N35   C33  N30  C32   180.00   0.0  0
 9MU  CONST_46  H342  N34  C33  N30   180.00   0.0  0
 9MU  CONST_47  H35   N35  C33  N30   180.00   0.0  0
 9MU  CONST_48  C23   N19  C17  C15   180.00   0.0  0
 9MU  CONST_49  C23   N19  C17  O20     0.00   0.0  0
 9MU  CONST_50  H19   N19  C17  C15     0.00   0.0  0
 9MU  Var_01    C32   N30  C28  C26   -60.41  30.0  1
 9MU  Var_02    C32   C31  C29  C26    51.56  30.0  1
 9MU  Var_03    C31   C32  N30  C28    60.53  30.0  1
 9MU  Var_04    N30   C32  C31  C29   -55.06  30.0  1
 9MU  Var_05    C3    C7   S11  N12    67.28  30.0  2
 9MU  Var_06    C21   C18  C16  C15    75.88  30.0  2
 9MU  Var_07    C7    S11  N12  C15    63.00  30.0  2
 9MU  Var_08    C26   C23  N19  C17  -126.19  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
 9MU  chir_01  C15  N12  C16  C17  positiv
 9MU  chir_02  C26  C23  C28  C29  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
 9MU  plan-1  C16   0.020
 9MU  plan-1  C18   0.020
 9MU  plan-1  C21   0.020
 9MU  plan-1  C22   0.020
 9MU  plan-1  C24   0.020
 9MU  plan-1  C25   0.020
 9MU  plan-1  C27   0.020
 9MU  plan-1  H21   0.020
 9MU  plan-1  H22   0.020
 9MU  plan-1  H24   0.020
 9MU  plan-1  H25   0.020
 9MU  plan-1  H27   0.020
 9MU  plan-2  S11   0.020
 9MU  plan-2  C3    0.020
 9MU  plan-2  C7    0.020
 9MU  plan-2  C9    0.020
 9MU  plan-2  C5    0.020
 9MU  plan-2  C6    0.020
 9MU  plan-2  C10   0.020
 9MU  plan-2  C8    0.020
 9MU  plan-2  C4    0.020
 9MU  plan-2  C1    0.020
 9MU  plan-2  C2    0.020
 9MU  plan-2  H9    0.020
 9MU  plan-2  H5    0.020
 9MU  plan-2  H6    0.020
 9MU  plan-2  H10   0.020
 9MU  plan-2  H8    0.020
 9MU  plan-2  H4    0.020
 9MU  plan-2  H3    0.020
 9MU  plan-3  C15   0.020
 9MU  plan-3  C17   0.020
 9MU  plan-3  O20   0.020
 9MU  plan-3  N19   0.020
 9MU  plan-3  C23   0.020
 9MU  plan-3  H19   0.020
 9MU  plan-4  C28   0.020
 9MU  plan-4  N30   0.020
 9MU  plan-4  C32   0.020
 9MU  plan-4  C33   0.020
 9MU  plan-4  N34   0.020
 9MU  plan-4  N35   0.020
 9MU  plan-4  H341  0.020
 9MU  plan-4  H342  0.020
 9MU  plan-4  H35   0.020

