# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:21:07 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
#
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
 XNZ  XNZ  (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one  ligand  66  37  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XNZ
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
 XNZ  CL37  CL  CL    0  -0.121   0.2001   1.3920  -3.0636
 XNZ  C17   C   CR6   0  -0.078   0.8360   0.4639  -1.7407
 XNZ  C18   C   CR16  0  -0.304   2.1992   0.4985  -1.5327
 XNZ  C19   C   CR6   0   0.377   2.7506  -0.2158  -0.4678
 XNZ  O22   O   O2    0  -0.466   4.0827  -0.1096  -0.3192
 XNZ  C23   C   CH2   0  -0.274   4.6934  -0.7391   0.8025
 XNZ  C24   C   CR6   0   0.102   6.1414  -0.3553   0.7936
 XNZ  C29   C   CR16  0  -0.289   6.5552   0.8326   1.3898
 XNZ  C28   C   CR16  0  -0.242   7.8904   1.2094   1.3571
 XNZ  C27   C   CR16  0  -0.261   8.8255   0.3998   0.7243
 XNZ  C26   C   CR16  0  -0.241   8.4207  -0.7865   0.1269
 XNZ  C25   C   CR16  0  -0.293   7.0838  -1.1600   0.1612
 XNZ  C20   C   CR16  0  -0.362   1.9171  -0.9701   0.3510
 XNZ  C21   C   CR16  0  -0.291   0.5502  -0.9782   0.1095
 XNZ  C16   C   CR6   0   0.198  -0.0321  -0.2625  -0.9248
 XNZ  C8    C   CH1   0  -0.211  -1.5275  -0.2107  -1.1321
 XNZ  N7    N   NT    0  -0.513  -2.0173   1.1216  -0.7601
 XNZ  C30   C   C     0   0.506  -3.0998   1.6476  -1.3974
 XNZ  O32   O   O     0  -0.478  -3.6139   1.0823  -2.3477
 XNZ  C31   C   CH3   0  -0.792  -3.6253   2.9558  -0.8623
 XNZ  C4    C   CR6   0   0.240  -1.4850   1.6537   0.4308
 XNZ  C3    C   CR16  0  -0.284  -0.6275   2.7420   0.4237
 XNZ  C2    C   CR16  0  -0.260  -0.0898   3.1926   1.6181
 XNZ  C9    C   CR6   0  -0.125  -2.3170  -1.2792  -0.4265
 XNZ  C12   C   CR6   0   0.373  -2.5410  -2.4974  -1.1819
 XNZ  O36   O   O     0  -0.454  -1.9904  -2.6811  -2.2618
 XNZ  C13   C   C     0  -0.533  -3.4471  -3.5559  -0.6036
 XNZ  C14   C   CR6   0  -0.135  -4.5305  -2.9947   0.3122
 XNZ  C34   C   CH3   0  -0.640  -5.5278  -2.1506  -0.4843
 XNZ  C35   C   CH3   0  -0.643  -5.2769  -4.1355   0.9978
 XNZ  C15   C   C     0  -0.519  -3.8262  -2.1507   1.3706
 XNZ  C10   C   CR6   0   0.378  -2.8892  -1.1203   0.8023
 XNZ  N11   N   NH1   0  -0.790  -2.6878  -0.0842   1.6598
 XNZ  C5    C   CR6   0   0.254  -1.7827   0.9858   1.6137
 XNZ  C6    C   CR6   0   0.311  -1.1848   1.4109   2.8084
 XNZ  O33   O   OH1   0  -0.624  -1.4075   0.7852   3.9829
 XNZ  C1    C   CR16  0  -0.340  -0.3586   2.5263   2.8038
 XNZ  H18   H   HCR6  0   0.284   2.8428   1.0796  -2.1802
 XNZ  H23   H   HCH2  0   0.245   4.2138  -0.4057   1.7287
 XNZ  H23A  H   HCH2  0   0.245   4.5802  -1.8258   0.7368
 XNZ  H29   H   HCR6  0   0.255   5.8305   1.4638   1.8906
 XNZ  H28   H   HCR6  0   0.259   8.2018   2.1330   1.8274
 XNZ  H27   H   HCR6  0   0.259   9.8677   0.6911   0.7017
 XNZ  H26   H   HCR6  0   0.259   9.1459  -1.4226  -0.3639
 XNZ  H25   H   HCR6  0   0.255   6.7729  -2.0889  -0.3023
 XNZ  H20   H   HCR6  0   0.284   2.3027  -1.5475   1.1795
 XNZ  H21   H   HCR6  0   0.260  -0.0851  -1.5642   0.7614
 XNZ  H8    H   HCH1  0   0.282  -1.7190  -0.3293  -2.1991
 XNZ  H31   H   HCH3  0   0.265  -3.8931   2.8753   0.1917
 XNZ  H31A  H   HCH3  0   0.271  -2.8851   3.7511  -0.9457
 XNZ  H31B  H   HCH3  0   0.268  -4.5089   3.2441  -1.4260
 XNZ  H3    H   HCR6  0   0.259  -0.3892   3.2254  -0.5144
 XNZ  H2    H   HCR6  0   0.263   0.5688   4.0504   1.6255
 XNZ  H13   H   H     0   0.258  -3.8810  -4.1305  -1.4259
 XNZ  H13A  H   H     0   0.267  -2.8152  -4.2538  -0.0389
 XNZ  H34   H   HCH3  0   0.231  -6.0199  -2.7608  -1.2438
 XNZ  H34A  H   HCH3  0   0.229  -6.3052  -1.7509   0.1696
 XNZ  H34B  H   HCH3  0   0.236  -5.0552  -1.3082  -0.9921
 XNZ  H35   H   HCH3  0   0.228  -4.5966  -4.7733   1.5652
 XNZ  H35A  H   HCH3  0   0.232  -6.0308  -3.7503   1.6875
 XNZ  H35B  H   HCH3  0   0.234  -5.7889  -4.7620   0.2651
 XNZ  H15   H   H     0   0.267  -4.5656  -1.6523   2.0054
 XNZ  H15A  H   H     0   0.283  -3.2469  -2.8047   2.0335
 XNZ  HN11  H   HNH1  0   0.412  -3.3195  -0.0660   2.4476
 XNZ  HO33  H   HOH1  0   0.468  -1.6533  -0.1374   3.8440
 XNZ  H1    H   HCR6  0   0.271   0.0895   2.8525   3.7338

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
 XNZ  CL37  C17   single    1.737  0.020  1.737
 XNZ  C17   C18   aromatic  1.379  0.020  1.379
 XNZ  C17   C16   aromatic  1.395  0.020  1.395
 XNZ  C18   C19   aromatic  1.396  0.020  1.396
 XNZ  C19   O22   single    1.345  0.020  1.345
 XNZ  C19   C20   aromatic  1.391  0.020  1.391
 XNZ  O22   C23   single    1.424  0.020  1.424
 XNZ  C23   C24   single    1.498  0.020  1.498
 XNZ  C24   C29   aromatic  1.392  0.020  1.392
 XNZ  C24   C25   aromatic  1.391  0.020  1.391
 XNZ  C29   C28   aromatic  1.388  0.020  1.388
 XNZ  C28   C27   aromatic  1.389  0.020  1.389
 XNZ  C27   C26   aromatic  1.389  0.020  1.389
 XNZ  C26   C25   aromatic  1.389  0.020  1.389
 XNZ  C20   C21   aromatic  1.388  0.020  1.388
 XNZ  C21   C16   aromatic  1.386  0.020  1.386
 XNZ  C16   C8    single    1.511  0.020  1.511
 XNZ  C8    N7    single    1.467  0.020  1.467
 XNZ  C8    C9    single    1.504  0.020  1.504
 XNZ  N7    C30   single    1.362  0.020  1.362
 XNZ  N7    C4    single    1.409  0.020  1.409
 XNZ  C30   O32   double    1.219  0.020  1.219
 XNZ  C30   C31   single    1.508  0.020  1.508
 XNZ  C4    C3    aromatic  1.386  0.020  1.386
 XNZ  C4    C5    aromatic  1.391  0.020  1.391
 XNZ  C3    C2    aromatic  1.385  0.020  1.385
 XNZ  C2    C1    aromatic  1.386  0.020  1.386
 XNZ  C9    C12   single    1.451  0.020  1.451
 XNZ  C9    C10   double    1.365  0.020  1.365
 XNZ  C12   O36   double    1.226  0.020  1.226
 XNZ  C12   C13   single    1.509  0.020  1.509
 XNZ  C13   C14   single    1.526  0.020  1.526
 XNZ  C14   C34   single    1.530  0.020  1.530
 XNZ  C14   C35   single    1.526  0.020  1.526
 XNZ  C14   C15   single    1.526  0.020  1.526
 XNZ  C15   C10   single    1.504  0.020  1.504
 XNZ  C10   N11   single    1.360  0.020  1.360
 XNZ  N11   C5    single    1.402  0.020  1.402
 XNZ  C5    C6    aromatic  1.402  0.020  1.402
 XNZ  C6    O33   single    1.349  0.020  1.349
 XNZ  C6    C1    aromatic  1.388  0.020  1.388
 XNZ  C18   H18   single    0.930  0.020  1.080
 XNZ  C23   H23   single    0.970  0.020  1.090
 XNZ  C23   H23A  single    0.970  0.020  1.090
 XNZ  C29   H29   single    0.930  0.020  1.080
 XNZ  C28   H28   single    0.930  0.020  1.080
 XNZ  C27   H27   single    0.930  0.020  1.080
 XNZ  C26   H26   single    0.930  0.020  1.080
 XNZ  C25   H25   single    0.930  0.020  1.080
 XNZ  C20   H20   single    0.930  0.020  1.080
 XNZ  C21   H21   single    0.930  0.020  1.080
 XNZ  C8    H8    single    0.970  0.020  1.090
 XNZ  C31   H31   single    0.970  0.020  1.090
 XNZ  C31   H31A  single    0.970  0.020  1.090
 XNZ  C31   H31B  single    0.970  0.020  1.090
 XNZ  C3    H3    single    0.930  0.020  1.080
 XNZ  C2    H2    single    0.930  0.020  1.080
 XNZ  C13   H13   single    0.970  0.020  1.090
 XNZ  C13   H13A  single    0.970  0.020  1.090
 XNZ  C34   H34   single    0.970  0.020  1.090
 XNZ  C34   H34A  single    0.970  0.020  1.090
 XNZ  C34   H34B  single    0.970  0.020  1.090
 XNZ  C35   H35   single    0.970  0.020  1.090
 XNZ  C35   H35A  single    0.970  0.020  1.090
 XNZ  C35   H35B  single    0.970  0.020  1.090
 XNZ  C15   H15   single    0.970  0.020  1.090
 XNZ  C15   H15A  single    0.970  0.020  1.090
 XNZ  N11   HN11  single    0.860  0.020  1.020
 XNZ  O33   HO33  single    0.850  0.020  0.980
 XNZ  C1    H1    single    0.930  0.020  1.080

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
 XNZ  C16   C17  C18   122.67  3.000
 XNZ  C16   C17  CL37  119.73  3.000
 XNZ  C18   C17  CL37  117.60  3.000
 XNZ  H18   C18  C19   119.76  3.000
 XNZ  H18   C18  C17   120.73  3.000
 XNZ  C19   C18  C17   119.51  3.000
 XNZ  C20   C19  O22   124.86  3.000
 XNZ  C20   C19  C18   119.34  3.000
 XNZ  O22   C19  C18   115.80  3.000
 XNZ  C23   O22  C19   118.49  3.000
 XNZ  H23A  C23  H23   107.93  3.000
 XNZ  H23A  C23  C24   110.73  3.000
 XNZ  H23   C23  C24   110.51  3.000
 XNZ  H23A  C23  O22   110.32  3.000
 XNZ  H23   C23  O22   110.12  3.000
 XNZ  C24   C23  O22   107.26  3.000
 XNZ  C25   C24  C29   119.14  3.000
 XNZ  C25   C24  C23   120.62  3.000
 XNZ  C29   C24  C23   120.23  3.000
 XNZ  H29   C29  C28   119.75  3.000
 XNZ  H29   C29  C24   119.74  3.000
 XNZ  C28   C29  C24   120.51  3.000
 XNZ  H28   C28  C27   120.10  3.000
 XNZ  H28   C28  C29   119.89  3.000
 XNZ  C27   C28  C29   120.00  3.000
 XNZ  H27   C27  C26   120.11  3.000
 XNZ  H27   C27  C28   120.05  3.000
 XNZ  C26   C27  C28   119.84  3.000
 XNZ  H26   C26  C25   119.89  3.000
 XNZ  H26   C26  C27   120.12  3.000
 XNZ  C25   C26  C27   119.99  3.000
 XNZ  H25   C25  C26   119.75  3.000
 XNZ  H25   C25  C24   119.73  3.000
 XNZ  C26   C25  C24   120.52  3.000
 XNZ  H20   C20  C21   118.78  3.000
 XNZ  H20   C20  C19   121.81  3.000
 XNZ  C21   C20  C19   119.40  3.000
 XNZ  H21   C21  C16   118.83  3.000
 XNZ  H21   C21  C20   118.45  3.000
 XNZ  C16   C21  C20   122.72  3.000
 XNZ  C8    C16  C21   122.41  3.000
 XNZ  C8    C16  C17   121.19  3.000
 XNZ  C21   C16  C17   116.34  3.000
 XNZ  H8    C8   C9    106.82  3.000
 XNZ  H8    C8   N7    106.75  3.000
 XNZ  C9    C8   N7    110.53  3.000
 XNZ  H8    C8   C16   107.72  3.000
 XNZ  C9    C8   C16   115.52  3.000
 XNZ  N7    C8   C16   109.08  3.000
 XNZ  C4    N7   C30   123.37  3.000
 XNZ  C4    N7   C8    115.54  3.000
 XNZ  C30   N7   C8    119.83  3.000
 XNZ  C31   C30  O32   122.13  3.000
 XNZ  C31   C30  N7    116.49  3.000
 XNZ  O32   C30  N7    121.38  3.000
 XNZ  H31B  C31  H31A  108.60  3.000
 XNZ  H31B  C31  H31   108.73  3.000
 XNZ  H31A  C31  H31   107.14  3.000
 XNZ  H31B  C31  C30   109.23  3.000
 XNZ  H31A  C31  C30   111.67  3.000
 XNZ  H31   C31  C30   111.38  3.000
 XNZ  C5    C4   C3    120.94  3.000
 XNZ  C5    C4   N7    117.18  3.000
 XNZ  C3    C4   N7    121.75  3.000
 XNZ  H3    C3   C2    121.12  3.000
 XNZ  H3    C3   C4    119.45  3.000
 XNZ  C2    C3   C4    119.43  3.000
 XNZ  H2    C2   C1    119.57  3.000
 XNZ  H2    C2   C3    120.02  3.000
 XNZ  C1    C2   C3    120.39  3.000
 XNZ  C10   C9   C12   120.12  3.000
 XNZ  C10   C9   C8    124.03  3.000
 XNZ  C12   C9   C8    115.67  3.000
 XNZ  C13   C12  O36   120.15  3.000
 XNZ  C13   C12  C9    118.84  3.000
 XNZ  O36   C12  C9    121.00  3.000
 XNZ  H13A  C13  H13   106.34  3.000
 XNZ  H13A  C13  C14   109.50  3.000
 XNZ  H13   C13  C14   111.29  3.000
 XNZ  H13A  C13  C12   107.31  3.000
 XNZ  H13   C13  C12   108.60  3.000
 XNZ  C14   C13  C12   113.49  3.000
 XNZ  C15   C14  C35   109.12  3.000
 XNZ  C15   C14  C34   110.90  3.000
 XNZ  C35   C14  C34   109.11  3.000
 XNZ  C15   C14  C13   106.98  3.000
 XNZ  C35   C14  C13   110.00  3.000
 XNZ  C34   C14  C13   110.69  3.000
 XNZ  H34B  C34  H34A  107.73  3.000
 XNZ  H34B  C34  H34   107.64  3.000
 XNZ  H34A  C34  H34   107.48  3.000
 XNZ  H34B  C34  C14   112.69  3.000
 XNZ  H34A  C34  C14   110.75  3.000
 XNZ  H34   C34  C14   110.34  3.000
 XNZ  H35B  C35  H35A  107.61  3.000
 XNZ  H35B  C35  H35   107.81  3.000
 XNZ  H35A  C35  H35   107.94  3.000
 XNZ  H35B  C35  C14   110.91  3.000
 XNZ  H35A  C35  C14   110.96  3.000
 XNZ  H35   C35  C14   111.44  3.000
 XNZ  H15A  C15  H15   106.13  3.000
 XNZ  H15A  C15  C10   107.93  3.000
 XNZ  H15   C15  C10   109.15  3.000
 XNZ  H15A  C15  C14   109.46  3.000
 XNZ  H15   C15  C14   110.02  3.000
 XNZ  C10   C15  C14   113.85  3.000
 XNZ  N11   C10  C15   112.08  3.000
 XNZ  N11   C10  C9    126.47  3.000
 XNZ  C15   C10  C9    121.44  3.000
 XNZ  HN11  N11  C5    114.56  3.000
 XNZ  HN11  N11  C10   114.39  3.000
 XNZ  C5    N11  C10   131.01  3.000
 XNZ  C6    C5   N11   118.60  3.000
 XNZ  C6    C5   C4    119.20  3.000
 XNZ  N11   C5   C4    122.18  3.000
 XNZ  C1    C6   O33   118.28  3.000
 XNZ  C1    C6   C5    119.65  3.000
 XNZ  O33   C6   C5    122.06  3.000
 XNZ  HO33  O33  C6    111.10  3.000
 XNZ  H1    C1   C6    119.05  3.000
 XNZ  H1    C1   C2    120.64  3.000
 XNZ  C6    C1   C2    120.29  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
 XNZ  CONST_01  C20  C19  C18  C17      0.00   0.0  0
 XNZ  CONST_02  C20  C21  C16  C17      0.00   0.0  0
 XNZ  CONST_03  C21  C16  C17  C18      0.00   0.0  0
 XNZ  CONST_04  C21  C20  C19  C18      0.00   0.0  0
 XNZ  CONST_05  C16  C17  C18  C19      0.00   0.0  0
 XNZ  CONST_06  C16  C21  C20  C19      0.00   0.0  0
 XNZ  CONST_07  C27  C28  C29  C24      0.00   0.0  0
 XNZ  CONST_08  C27  C26  C25  C24      0.00   0.0  0
 XNZ  CONST_09  C26  C25  C24  C29      0.00   0.0  0
 XNZ  CONST_10  C26  C27  C28  C29      0.00   0.0  0
 XNZ  CONST_11  C25  C24  C29  C28      0.00   0.0  0
 XNZ  CONST_12  C25  C26  C27  C28      0.00   0.0  0
 XNZ  CONST_13  C1   C2   C3   C4       0.00   0.0  0
 XNZ  CONST_14  C6   C1   C2   C3       0.00   0.0  0
 XNZ  CONST_15  C5   C6   C1   C2       0.00   0.0  0
 XNZ  CONST_16  C8   C16  C17  C18    180.00   0.0  0
 XNZ  CONST_17  C8   C16  C21  C20    180.00   0.0  0
 XNZ  CONST_18  C19  C18  C17  CL37   180.00   0.0  0
 XNZ  CONST_19  C21  C16  C17  CL37   180.00   0.0  0
 XNZ  CONST_20  C8   C16  C17  CL37     0.00   0.0  0
 XNZ  CONST_21  O22  C19  C18  C17    180.00   0.0  0
 XNZ  CONST_22  C21  C20  C19  O22    180.00   0.0  0
 XNZ  CONST_23  C28  C29  C24  C23    180.00   0.0  0
 XNZ  CONST_24  C26  C25  C24  C23    180.00   0.0  0
 XNZ  CONST_25  O33  C6   C1   C2     180.00   0.0  0
 XNZ  CONST_26  H21  C21  C16  C17    180.00   0.0  0
 XNZ  CONST_27  H20  C20  C19  C18    180.00   0.0  0
 XNZ  CONST_28  H28  C28  C29  C24    180.00   0.0  0
 XNZ  CONST_29  H26  C26  C25  C24    180.00   0.0  0
 XNZ  CONST_30  H25  C25  C24  C29    180.00   0.0  0
 XNZ  CONST_31  H27  C27  C28  C29    180.00   0.0  0
 XNZ  CONST_32  H29  C29  C28  C27    180.00   0.0  0
 XNZ  CONST_33  H18  C18  C19  C20    180.00   0.0  0
 XNZ  CONST_34  H2   C2   C3   C4     180.00   0.0  0
 XNZ  CONST_35  H1   C1   C2   C3     180.00   0.0  0
 XNZ  CONST_36  H3   C3   C2   C1     180.00   0.0  0
 XNZ  Var_01    C14  C13  C12  C9      28.80  30.0  1
 XNZ  Var_02    C15  C14  C13  C12    -53.98  30.0  1
 XNZ  Var_03    C10  C15  C14  C13     52.27  30.0  1
 XNZ  Var_04    C24  C23  O22  C19   -174.70  30.0  3
 XNZ  Var_05    C29  C24  C23  O22     85.71  30.0  2
 XNZ  Var_06    C20  C19  O22  C23     -4.23  30.0  1
 XNZ  Var_07    H34  C34  C14  C13     60.94  30.0  3
 XNZ  Var_08    H35  C35  C14  C13     57.46  30.0  3
 XNZ  Var_09    H31  C31  C30  N7     -57.47  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
 XNZ  chir_01  C8  C16  N7  C9  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
 XNZ  plan-1  CL37  0.020
 XNZ  plan-1  C17   0.020
 XNZ  plan-1  C18   0.020
 XNZ  plan-1  C19   0.020
 XNZ  plan-1  O22   0.020
 XNZ  plan-1  C20   0.020
 XNZ  plan-1  C21   0.020
 XNZ  plan-1  C16   0.020
 XNZ  plan-1  C8    0.020
 XNZ  plan-1  H18   0.020
 XNZ  plan-1  H20   0.020
 XNZ  plan-1  H21   0.020
 XNZ  plan-2  C23   0.020
 XNZ  plan-2  C24   0.020
 XNZ  plan-2  C29   0.020
 XNZ  plan-2  C28   0.020
 XNZ  plan-2  C27   0.020
 XNZ  plan-2  C26   0.020
 XNZ  plan-2  C25   0.020
 XNZ  plan-2  H29   0.020
 XNZ  plan-2  H28   0.020
 XNZ  plan-2  H27   0.020
 XNZ  plan-2  H26   0.020
 XNZ  plan-2  H25   0.020
 XNZ  plan-3  N7    0.020
 XNZ  plan-3  C4    0.020
 XNZ  plan-3  C3    0.020
 XNZ  plan-3  C2    0.020
 XNZ  plan-3  N11   0.020
 XNZ  plan-3  C5    0.020
 XNZ  plan-3  C6    0.020
 XNZ  plan-3  O33   0.020
 XNZ  plan-3  C1    0.020
 XNZ  plan-3  H3    0.020
 XNZ  plan-3  H2    0.020
 XNZ  plan-3  H1    0.020
 XNZ  plan-4  C8    0.020
 XNZ  plan-4  N7    0.020
 XNZ  plan-4  C30   0.020
 XNZ  plan-4  O32   0.020
 XNZ  plan-4  C31   0.020
 XNZ  plan-4  C4    0.020
 XNZ  plan-5  C9    0.020
 XNZ  plan-5  C12   0.020
 XNZ  plan-5  O36   0.020
 XNZ  plan-5  C13   0.020
 XNZ  plan-6  C10   0.020
 XNZ  plan-6  N11   0.020
 XNZ  plan-6  C5    0.020
 XNZ  plan-6  HN11  0.020

