# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 15:34:05 2020
#   Inital geometry file: a 264 line input string
#   Ligand name: N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](N1Cc2cc3O[C@H](COc3cc2C[C@H]1C(=O)N[C@@H](Cc4ccc(cc4)c5ccnc(C)c5C)C(O)=O)c6ccc(OCc7ccc(Cl)c(Cl)c7)cc6)c8ccccc8
#
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
 N2V  N2V  N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine  ligand  107  61  .  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_N2V
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
 N2V  C26   C   CR6    0   0.066   -5.1995   0.4713  -1.5743
 N2V  C25   C   CH1    0  -0.066   -3.7614   0.7650  -1.8796
 N2V  C24   C   CH2    0  -0.194   -3.5686   2.2291  -2.2428
 N2V  C21   C   CR6    0   0.321   -1.7400   1.0038  -0.7014
 N2V  C20   C   CR16   0  -0.416   -0.8351   0.5415   0.2394
 N2V  C10   C   CR6    0   0.184    4.0285  -0.5035   2.3543
 N2V  C12   C   CR16   0  -0.243    3.9172  -2.9253   2.3874
 N2V  C13   C   CR16   0  -0.277    5.1726  -3.0087   1.7995
 N2V  C16   C   CH2    0  -0.436    2.7639   0.9642   3.9969
 N2V  C15   C   CR16   0  -0.333    5.2893  -0.6067   1.7683
 N2V  C02   C   C      0   0.408    6.2158   4.6043  -0.8731
 N2V  C04   C   CH1    0  -0.150    6.5888   3.1479  -0.4857
 N2V  C07   C   CH1    0  -0.163    3.1808   1.7592   0.3174
 N2V  C09   C   CH1    0  -0.211    3.4362   0.8713   2.6236
 N2V  C11   C   CR16   0  -0.315    3.3549  -1.6860   2.6635
 N2V  C14   C   CR16   0  -0.234    5.8585  -1.8422   1.4927
 N2V  C18   C   CH2    0  -0.336    1.4167   0.5063   1.3216
 N2V  C19   C   CR6    0   0.062    0.4497   1.0668   0.3178
 N2V  C22   C   CR6    0   0.323   -1.3521   2.0136  -1.5862
 N2V  C27   C   CR16   0  -0.292   -5.9961  -0.1945  -2.5022
 N2V  C28   C   CR16   0  -0.331   -7.3375  -0.4236  -2.2590
 N2V  C29   C   CR6    0   0.380   -7.9157   0.0094  -1.0650
 N2V  C32   C   CR6    0   0.104  -11.3011  -0.2522   0.1917
 N2V  C33   C   CR16   0  -0.254  -11.7136  -1.4877   0.6714
 N2V  C34   C   CR6    0   0.021  -13.0368  -1.8829   0.5497
 N2V  C36   C   CR6    0  -0.012  -13.9606  -1.0411  -0.0597
 N2V  C38   C   CR16   0  -0.201  -13.5536   0.1935  -0.5440
 N2V  C39   C   CR16   0  -0.289  -12.2308   0.5820  -0.4193
 N2V  C40   C   CR16   0  -0.367   -7.1290   0.6733  -0.1265
 N2V  C41   C   CR16   0  -0.283   -5.7844   0.9000  -0.3898
 N2V  C43   C   CR16   0  -0.429   -0.0683   2.5279  -1.5143
 N2V  C44   C   CR6    0   0.067    0.8416   2.0599  -0.5720
 N2V  C45   C   CH2    0  -0.480    2.2163   2.6495  -0.4752
 N2V  C47   C   CH2    0  -0.560    7.5064   2.5852  -1.5770
 N2V  C48   C   CR6    0   0.128    7.9049   1.1505  -1.3671
 N2V  C49   C   CR16   0  -0.311    7.4612   0.1548  -2.2313
 N2V  C50   C   CR16   0  -0.275    7.8236  -1.1720  -2.0451
 N2V  C51   C   CR6    0   0.011    8.6534  -1.5408  -0.9907
 N2V  C52   C   CR6    0   0.163    8.9920  -2.9642  -0.7720
 N2V  C53   C   CR6    0  -0.036   10.2998  -3.4245  -0.5921
 N2V  C54   C   CH3    0  -0.764   11.5002  -2.5286  -0.6866
 N2V  C55   C   CR6    0   0.212   10.4832  -4.7948  -0.3377
 N2V  C56   C   CH3    0  -0.742   11.8585  -5.3452  -0.1034
 N2V  C58   C   CR16   0  -0.078    8.2450  -5.2214  -0.4904
 N2V  C59   C   CR16   0  -0.380    7.9529  -3.8956  -0.7319
 N2V  C60   C   CR16   0  -0.267    9.0960  -0.5440  -0.1181
 N2V  C61   C   CR16   0  -0.286    8.7238   0.7767  -0.3022
 N2V  N08   N   NT     0  -0.420    2.5522   1.3717   1.5658
 N2V  N57   N   N      0  -0.426    9.4798  -5.6643  -0.2862
 N2V  O23   O   O2     0  -0.482   -2.2075   2.5032  -2.5179
 N2V  O30   O   O2     0  -0.466   -9.2273  -0.2590  -0.9066
 N2V  O42   O   O2     0  -0.491   -2.9814   0.4562  -0.7313
 N2V  CL35  CL  CL     0  -0.095  -13.5185  -3.4201   1.1584
 N2V  CL37  CL  CL     0  -0.093  -15.6091  -1.5119  -0.2125
 N2V  H1    H   HCH1   0   0.266   -3.4272   0.1470  -2.7231
 N2V  H2    H   HCH2   0   0.265   -4.1333   2.4710  -3.1423
 N2V  H3    H   HCH2   0   0.238   -3.9307   2.8679  -1.4277
 N2V  H4    H   HCR6   0   0.254   -1.1464  -0.2415   0.9224
 N2V  H5    H   HCR6   0   0.252    3.3749  -3.8284   2.6366
 N2V  H6    H   HCR6   0   0.247    5.6142  -3.9748   1.5894
 N2V  H10   H   HCH2   0   0.236    3.5189   0.6885   4.7381
 N2V  H11   H   HCH2   0   0.219    1.9625   0.2305   4.1127
 N2V  H12   H   HCR6   0   0.251    5.8458   0.2927   1.5300
 N2V  H13   H   HCH1   0   0.232    7.1404   3.1626   0.4593
 N2V  H14   H   HCH1   0   0.225    3.4339   0.8792  -0.2998
 N2V  H15   H   HCH1   0   0.261    4.2740   1.5663   2.6753
 N2V  H16   H   HCR6   0   0.249    2.3811  -1.6512   3.1364
 N2V  H17   H   HCR6   0   0.261    6.8409  -1.8864   1.0417
 N2V  H18   H   HCH2   0   0.251    0.8876   0.3406   2.2625
 N2V  H19   H   HCH2   0   0.227    1.7280  -0.4915   0.9693
 N2V  H20   H   HCR6   0   0.258   -5.5628  -0.5447  -3.4315
 N2V  H21   H   HCR6   0   0.266   -7.9437  -0.9457  -2.9886
 N2V  H24   H   HCR6   0   0.286  -11.0045  -2.1500   1.1515
 N2V  H25   H   HCR6   0   0.292  -14.2737   0.8482  -1.0152
 N2V  H26   H   HCR6   0   0.273  -11.9270   1.5496  -0.7976
 N2V  H27   H   HCR6   0   0.285   -7.5387   1.0246   0.8105
 N2V  H28   H   HCR6   0   0.261   -5.1951   1.4194   0.3558
 N2V  H29   H   HCR6   0   0.255    0.2188   3.3105  -2.2079
 N2V  H30   H   HCH2   0   0.256    2.1560   3.6213   0.0227
 N2V  H31   H   HCH2   0   0.252    2.6295   2.8361  -1.4692
 N2V  H32   H   HCH2   0   0.254    7.0084   2.6821  -2.5457
 N2V  H33   H   HCH2   0   0.267    8.3953   3.2175  -1.6132
 N2V  H34   H   HCR6   0   0.255    6.8298   0.4192  -3.0719
 N2V  H35   H   HCR6   0   0.254    7.4670  -1.9234  -2.7390
 N2V  H36   H   HCH3   0   0.254   11.9170  -2.3072   0.2988
 N2V  H37   H   HCH3   0   0.255   12.2943  -3.0004  -1.2656
 N2V  H38   H   HCH3   0   0.260   11.2667  -1.5806  -1.1649
 N2V  H39   H   HCH3   0   0.248   12.3669  -4.8198   0.7073
 N2V  H40   H   HCH3   0   0.254   11.8031  -6.4012   0.1511
 N2V  H41   H   HCH3   0   0.251   12.4913  -5.2411  -0.9876
 N2V  H42   H   HCR6   0   0.258    7.4504  -5.9581  -0.4490
 N2V  H43   H   HCR6   0   0.263    6.9261  -3.5820  -0.8688
 N2V  H44   H   HCR6   0   0.259    9.7235  -0.8044   0.7252
 N2V  H45   H   HCR6   0   0.250    9.0821   1.5277   0.3921
 N2V  C06   C   C      0   0.533    4.4405   2.6003   0.5045
 N2V  N05   N   NH1    0  -0.632    5.4300   2.3006  -0.3435
 N2V  O46   O   O      0  -0.492    4.5154   3.5072   1.3219
 N2V  C31   C   CH2    0  -0.270   -9.8627   0.1540   0.2943
 N2V  O01   O   OC    -1  -0.614    7.0544   5.4666  -0.5464
 N2V  H7    H   HCH3   0   0.226    1.4060   2.6206   3.6419
 N2V  H8    H   HCH3   0   0.221    1.8724   2.4150   5.3297
 N2V  H9    H   HCH3   0   0.216    3.0078   3.1102   4.1716
 N2V  H22   H   HCH2   0   0.250   -9.7832   1.2385   0.4176
 N2V  H23   H   HCH2   0   0.250   -9.3900  -0.3175   1.1616
 N2V  H46   H   HNH1   0   0.392    5.2861   1.5524  -1.0030
 N2V  C17   C   CH3    0  -0.652    2.2308   2.3552   4.3015
 N2V  O03   O   O      0  -0.591    5.1659   4.7692  -1.5146

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
 N2V  C38   C39   aromatic  1.384  0.020  1.384
 N2V  C38   C36   aromatic  1.387  0.020  1.387
 N2V  CL37  C36   single    1.721  0.020  1.721
 N2V  C39   C32   aromatic  1.390  0.020  1.390
 N2V  C36   C34   aromatic  1.390  0.020  1.390
 N2V  O23   C24   single    1.415  0.020  1.415
 N2V  O23   C22   single    1.356  0.020  1.356
 N2V  C24   C25   single    1.521  0.020  1.521
 N2V  C41   C40   aromatic  1.389  0.020  1.389
 N2V  C41   C26   aromatic  1.389  0.020  1.389
 N2V  C40   C29   aromatic  1.393  0.020  1.393
 N2V  C25   C26   single    1.499  0.020  1.499
 N2V  C25   O42   single    1.422  0.020  1.422
 N2V  C26   C27   aromatic  1.392  0.020  1.392
 N2V  C29   O30   single    1.348  0.020  1.348
 N2V  C29   C28   aromatic  1.396  0.020  1.396
 N2V  O30   C31   single    1.420  0.020  1.420
 N2V  C32   C31   single    1.498  0.020  1.498
 N2V  C32   C33   aromatic  1.388  0.020  1.388
 N2V  C27   C28   aromatic  1.382  0.020  1.382
 N2V  C34   C33   aromatic  1.386  0.020  1.386
 N2V  C34   CL35  single    1.722  0.020  1.722
 N2V  C22   C43   aromatic  1.385  0.020  1.385
 N2V  C22   C21   aromatic  1.398  0.020  1.398
 N2V  C43   C44   aromatic  1.391  0.020  1.391
 N2V  O42   C21   single    1.357  0.020  1.357
 N2V  C21   C20   aromatic  1.385  0.020  1.385
 N2V  C44   C45   single    1.499  0.020  1.499
 N2V  C44   C19   aromatic  1.390  0.020  1.390
 N2V  C45   C07   single    1.533  0.020  1.533
 N2V  C61   C60   aromatic  1.384  0.020  1.384
 N2V  C61   C48   aromatic  1.394  0.020  1.394
 N2V  C60   C51   aromatic  1.397  0.020  1.397
 N2V  C20   C19   aromatic  1.390  0.020  1.390
 N2V  C19   C18   single    1.502  0.020  1.502
 N2V  C47   C48   single    1.504  0.020  1.504
 N2V  C47   C04   single    1.533  0.020  1.533
 N2V  C48   C49   aromatic  1.391  0.020  1.391
 N2V  C59   C58   aromatic  1.379  0.020  1.379
 N2V  C59   C52   aromatic  1.396  0.020  1.396
 N2V  C51   C52   single    1.479  0.020  1.479
 N2V  C51   C50   aromatic  1.392  0.020  1.392
 N2V  C58   N57   aromatic  1.328  0.020  1.328
 N2V  C52   C53   aromatic  1.398  0.020  1.398
 N2V  N57   C55   aromatic  1.329  0.020  1.329
 N2V  C53   C55   aromatic  1.406  0.020  1.406
 N2V  C53   C54   single    1.501  0.020  1.501
 N2V  C55   C56   single    1.500  0.020  1.500
 N2V  N05   C04   single    1.443  0.020  1.443
 N2V  N05   C06   single    1.337  0.020  1.337
 N2V  C07   C06   single    1.526  0.020  1.526
 N2V  C07   N08   single    1.450  0.020  1.450
 N2V  C18   N08   single    1.448  0.020  1.448
 N2V  C04   C02   single    1.553  0.020  1.553
 N2V  C49   C50   aromatic  1.388  0.020  1.388
 N2V  C06   O46   double    1.223  0.020  1.223
 N2V  N08   C09   single    1.467  0.020  1.467
 N2V  C02   O03   deloc     1.241  0.020  1.241
 N2V  C02   O01   deloc     1.246  0.020  1.246
 N2V  C16   C09   single    1.532  0.020  1.532
 N2V  C16   C17   single    1.521  0.020  1.521
 N2V  C09   C10   single    1.521  0.020  1.521
 N2V  C10   C15   aromatic  1.394  0.020  1.394
 N2V  C10   C11   aromatic  1.396  0.020  1.396
 N2V  C15   C14   aromatic  1.388  0.020  1.388
 N2V  C11   C12   aromatic  1.389  0.020  1.389
 N2V  C14   C13   aromatic  1.388  0.020  1.388
 N2V  C12   C13   aromatic  1.389  0.020  1.389
 N2V  C25   H1    single    0.970  0.020  1.090
 N2V  C24   H2    single    0.970  0.020  1.090
 N2V  C24   H3    single    0.970  0.020  1.090
 N2V  C20   H4    single    0.930  0.020  1.080
 N2V  C12   H5    single    0.930  0.020  1.080
 N2V  C13   H6    single    0.930  0.020  1.080
 N2V  C17   H7    single    0.970  0.020  1.090
 N2V  C17   H8    single    0.970  0.020  1.090
 N2V  C17   H9    single    0.970  0.020  1.090
 N2V  C16   H10   single    0.970  0.020  1.090
 N2V  C16   H11   single    0.970  0.020  1.090
 N2V  C15   H12   single    0.930  0.020  1.080
 N2V  C04   H13   single    0.970  0.020  1.090
 N2V  C07   H14   single    0.970  0.020  1.090
 N2V  C09   H15   single    0.970  0.020  1.090
 N2V  C11   H16   single    0.930  0.020  1.080
 N2V  C14   H17   single    0.930  0.020  1.080
 N2V  C18   H18   single    0.970  0.020  1.090
 N2V  C18   H19   single    0.970  0.020  1.090
 N2V  C27   H20   single    0.930  0.020  1.080
 N2V  C28   H21   single    0.930  0.020  1.080
 N2V  C31   H22   single    0.970  0.020  1.090
 N2V  C31   H23   single    0.970  0.020  1.090
 N2V  C33   H24   single    0.930  0.020  1.080
 N2V  C38   H25   single    0.930  0.020  1.080
 N2V  C39   H26   single    0.930  0.020  1.080
 N2V  C40   H27   single    0.930  0.020  1.080
 N2V  C41   H28   single    0.930  0.020  1.080
 N2V  C43   H29   single    0.930  0.020  1.080
 N2V  C45   H30   single    0.970  0.020  1.090
 N2V  C45   H31   single    0.970  0.020  1.090
 N2V  C47   H32   single    0.970  0.020  1.090
 N2V  C47   H33   single    0.970  0.020  1.090
 N2V  C49   H34   single    0.930  0.020  1.080
 N2V  C50   H35   single    0.930  0.020  1.080
 N2V  C54   H36   single    0.970  0.020  1.090
 N2V  C54   H37   single    0.970  0.020  1.090
 N2V  C54   H38   single    0.970  0.020  1.090
 N2V  C56   H39   single    0.970  0.020  1.090
 N2V  C56   H40   single    0.970  0.020  1.090
 N2V  C56   H41   single    0.970  0.020  1.090
 N2V  C58   H42   single    0.930  0.020  1.080
 N2V  C59   H43   single    0.930  0.020  1.080
 N2V  C60   H44   single    0.930  0.020  1.080
 N2V  C61   H45   single    0.930  0.020  1.080
 N2V  N05   H46   single    0.860  0.020  1.020

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
 N2V  C41   C26  C27  118.36  3.000
 N2V  C27   C26  C25  120.45  3.000
 N2V  C41   C26  C25  121.15  3.000
 N2V  H1    C25  O42  109.34  3.000
 N2V  H1    C25  C24  108.65  3.000
 N2V  O42   C25  C24  109.41  3.000
 N2V  H1    C25  C26  109.77  3.000
 N2V  O42   C25  C26  108.61  3.000
 N2V  C24   C25  C26  111.03  3.000
 N2V  H3    C24  H2   108.25  3.000
 N2V  H3    C24  O23  110.43  3.000
 N2V  H2    C24  O23  107.16  3.000
 N2V  H3    C24  C25  109.95  3.000
 N2V  H2    C24  C25  110.19  3.000
 N2V  O23   C24  C25  110.78  3.000
 N2V  O42   C21  C22  122.11  3.000
 N2V  O42   C21  C20  118.56  3.000
 N2V  C22   C21  C20  119.33  3.000
 N2V  H4    C20  C19  120.16  3.000
 N2V  H4    C20  C21  118.76  3.000
 N2V  C19   C20  C21  121.07  3.000
 N2V  C11   C10  C09  122.59  3.000
 N2V  C11   C10  C15  117.83  3.000
 N2V  C09   C10  C15  119.57  3.000
 N2V  H5    C12  C11  119.73  3.000
 N2V  H5    C12  C13  120.02  3.000
 N2V  C11   C12  C13  120.26  3.000
 N2V  H6    C13  C14  120.37  3.000
 N2V  H6    C13  C12  120.29  3.000
 N2V  C14   C13  C12  119.34  3.000
 N2V  H11   C16  H10  105.38  3.000
 N2V  H11   C16  C09  112.10  3.000
 N2V  H10   C16  C09  106.82  3.000
 N2V  H11   C16  C17  109.63  3.000
 N2V  H10   C16  C17  109.70  3.000
 N2V  C09   C16  C17  112.88  3.000
 N2V  H12   C15  C14  118.96  3.000
 N2V  H12   C15  C10  119.69  3.000
 N2V  C14   C15  C10  121.35  3.000
 N2V  O03   C02  O01  127.78  3.000
 N2V  O01   C02  C04  114.96  3.000
 N2V  O03   C02  C04  117.18  3.000
 N2V  H13   C04  N05  109.13  3.000
 N2V  H13   C04  C47  108.54  3.000
 N2V  N05   C04  C47  109.60  3.000
 N2V  H13   C04  C02  108.90  3.000
 N2V  N05   C04  C02  112.49  3.000
 N2V  C47   C04  C02  108.09  3.000
 N2V  H14   C07  N08  111.55  3.000
 N2V  H14   C07  C45  108.54  3.000
 N2V  N08   C07  C45  109.11  3.000
 N2V  H14   C07  C06  108.58  3.000
 N2V  N08   C07  C06  113.54  3.000
 N2V  C45   C07  C06  105.22  3.000
 N2V  H15   C09  N08  106.26  3.000
 N2V  H15   C09  C16  104.84  3.000
 N2V  N08   C09  C16  111.19  3.000
 N2V  H15   C09  C10  106.58  3.000
 N2V  C16   C09  C10  112.61  3.000
 N2V  N08   C09  C10  114.55  3.000
 N2V  H16   C11  C12  118.66  3.000
 N2V  H16   C11  C10  120.23  3.000
 N2V  C12   C11  C10  121.11  3.000
 N2V  H17   C14  C15  119.44  3.000
 N2V  H17   C14  C13  120.44  3.000
 N2V  C15   C14  C13  120.11  3.000
 N2V  H19   C18  H18  105.95  3.000
 N2V  H19   C18  N08  111.91  3.000
 N2V  H18   C18  N08  108.98  3.000
 N2V  H19   C18  C19  107.80  3.000
 N2V  H18   C18  C19  108.69  3.000
 N2V  N08   C18  C19  113.23  3.000
 N2V  C44   C19  C18  120.85  3.000
 N2V  C18   C19  C20  119.45  3.000
 N2V  C44   C19  C20  119.64  3.000
 N2V  O23   C22  C43  119.10  3.000
 N2V  C43   C22  C21  119.53  3.000
 N2V  O23   C22  C21  121.38  3.000
 N2V  H20   C27  C28  119.04  3.000
 N2V  H20   C27  C26  119.82  3.000
 N2V  C28   C27  C26  121.14  3.000
 N2V  H21   C28  C29  119.62  3.000
 N2V  H21   C28  C27  120.31  3.000
 N2V  C29   C28  C27  120.07  3.000
 N2V  O30   C29  C40  124.42  3.000
 N2V  O30   C29  C28  116.22  3.000
 N2V  C40   C29  C28  119.36  3.000
 N2V  C39   C32  C33  119.16  3.000
 N2V  C33   C32  C31  120.19  3.000
 N2V  C39   C32  C31  120.62  3.000
 N2V  H24   C33  C34  119.32  3.000
 N2V  H24   C33  C32  120.22  3.000
 N2V  C34   C33  C32  120.46  3.000
 N2V  CL35  C34  C36  120.63  3.000
 N2V  CL35  C34  C33  119.37  3.000
 N2V  C36   C34  C33  120.00  3.000
 N2V  CL37  C36  C38  119.57  3.000
 N2V  CL37  C36  C34  120.64  3.000
 N2V  C38   C36  C34  119.79  3.000
 N2V  H25   C38  C39  120.38  3.000
 N2V  H25   C38  C36  119.71  3.000
 N2V  C39   C38  C36  119.92  3.000
 N2V  H26   C39  C38  119.19  3.000
 N2V  H26   C39  C32  120.14  3.000
 N2V  C38   C39  C32  120.67  3.000
 N2V  H27   C40  C41  118.56  3.000
 N2V  H27   C40  C29  121.65  3.000
 N2V  C41   C40  C29  119.79  3.000
 N2V  H28   C41  C40  118.33  3.000
 N2V  H28   C41  C26  120.40  3.000
 N2V  C40   C41  C26  121.27  3.000
 N2V  H29   C43  C44  120.20  3.000
 N2V  H29   C43  C22  118.70  3.000
 N2V  C44   C43  C22  121.11  3.000
 N2V  C45   C44  C43  120.75  3.000
 N2V  C45   C44  C19  119.89  3.000
 N2V  C43   C44  C19  119.32  3.000
 N2V  H31   C45  H30  106.45  3.000
 N2V  H31   C45  C44  110.82  3.000
 N2V  H30   C45  C44  109.17  3.000
 N2V  H31   C45  C07  109.36  3.000
 N2V  H30   C45  C07  108.38  3.000
 N2V  C44   C45  C07  112.45  3.000
 N2V  H33   C47  H32  106.87  3.000
 N2V  H33   C47  C48  109.97  3.000
 N2V  H32   C47  C48  109.20  3.000
 N2V  H33   C47  C04  107.37  3.000
 N2V  H32   C47  C04  109.00  3.000
 N2V  C48   C47  C04  114.18  3.000
 N2V  C61   C48  C49  118.03  3.000
 N2V  C49   C48  C47  120.78  3.000
 N2V  C61   C48  C47  121.20  3.000
 N2V  H34   C49  C50  119.29  3.000
 N2V  H34   C49  C48  119.53  3.000
 N2V  C50   C49  C48  121.17  3.000
 N2V  H35   C50  C51  119.86  3.000
 N2V  H35   C50  C49  119.42  3.000
 N2V  C51   C50  C49  120.71  3.000
 N2V  C60   C51  C52  121.46  3.000
 N2V  C52   C51  C50  120.23  3.000
 N2V  C60   C51  C50  118.24  3.000
 N2V  C59   C52  C53  118.22  3.000
 N2V  C53   C52  C51  123.36  3.000
 N2V  C59   C52  C51  118.41  3.000
 N2V  C55   C53  C54  119.27  3.000
 N2V  C54   C53  C52  122.93  3.000
 N2V  C55   C53  C52  117.79  3.000
 N2V  H38   C54  H37  107.46  3.000
 N2V  H38   C54  H36  107.58  3.000
 N2V  H37   C54  H36  106.79  3.000
 N2V  H38   C54  C53  112.11  3.000
 N2V  H37   C54  C53  110.96  3.000
 N2V  H36   C54  C53  111.67  3.000
 N2V  N57   C55  C56  116.51  3.000
 N2V  C56   C55  C53  120.37  3.000
 N2V  N57   C55  C53  123.12  3.000
 N2V  H41   C56  H40  108.15  3.000
 N2V  H41   C56  H39  106.60  3.000
 N2V  H40   C56  H39  108.49  3.000
 N2V  H41   C56  C55  111.71  3.000
 N2V  H40   C56  C55  110.25  3.000
 N2V  H39   C56  C55  111.50  3.000
 N2V  H42   C58  N57  116.68  3.000
 N2V  H42   C58  C59  120.31  3.000
 N2V  N57   C58  C59  123.01  3.000
 N2V  H43   C59  C58  120.11  3.000
 N2V  H43   C59  C52  120.61  3.000
 N2V  C58   C59  C52  119.26  3.000
 N2V  H44   C60  C61  119.26  3.000
 N2V  H44   C60  C51  119.90  3.000
 N2V  C61   C60  C51  120.84  3.000
 N2V  H45   C61  C60  119.14  3.000
 N2V  H45   C61  C48  119.85  3.000
 N2V  C60   C61  C48  121.01  3.000
 N2V  C18   N08  C09  112.97  3.000
 N2V  C09   N08  C07  116.79  3.000
 N2V  C18   N08  C07  110.75  3.000
 N2V  C58   N57  C55  118.56  3.000
 N2V  C22   O23  C24  113.77  3.000
 N2V  C31   O30  C29  118.48  3.000
 N2V  C21   O42  C25  115.59  3.000
 N2V  O46   C06  N05  123.00  3.000
 N2V  O46   C06  C07  122.75  3.000
 N2V  N05   C06  C07  114.17  3.000
 N2V  H46   N05  C06  118.41  3.000
 N2V  H46   N05  C04  119.10  3.000
 N2V  C06   N05  C04  121.69  3.000
 N2V  H23   C31  H22  107.83  3.000
 N2V  H23   C31  O30  110.58  3.000
 N2V  H22   C31  O30  110.55  3.000
 N2V  H23   C31  C32  110.62  3.000
 N2V  H22   C31  C32  110.25  3.000
 N2V  O30   C31  C32  107.03  3.000
 N2V  H9    C17  H8   107.96  3.000
 N2V  H9    C17  H7   107.37  3.000
 N2V  H8    C17  H7   107.99  3.000
 N2V  H9    C17  C16  111.07  3.000
 N2V  H8    C17  C16  110.74  3.000
 N2V  H7    C17  C16  111.54  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
 N2V  CONST_01  C29   C40  C41  C26     0.00   0.0  0
 N2V  CONST_02  C29   C28  C27  C26     0.00   0.0  0
 N2V  CONST_03  C44   C43  C22  C21     0.00   0.0  0
 N2V  CONST_04  C44   C19  C20  C21     0.00   0.0  0
 N2V  CONST_05  C43   C22  C21  C20     0.00   0.0  0
 N2V  CONST_06  C43   C44  C19  C20     0.00   0.0  0
 N2V  CONST_07  C13   C14  C15  C10     0.00   0.0  0
 N2V  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 N2V  CONST_09  C15   C10  C11  C12     0.00   0.0  0
 N2V  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 N2V  CONST_11  C14   C15  C10  C11     0.00   0.0  0
 N2V  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 N2V  CONST_13  C22   C43  C44  C19     0.00   0.0  0
 N2V  CONST_14  C22   C21  C20  C19     0.00   0.0  0
 N2V  CONST_15  C40   C41  C26  C27     0.00   0.0  0
 N2V  CONST_16  C40   C29  C28  C27     0.00   0.0  0
 N2V  CONST_17  C41   C40  C29  C28     0.00   0.0  0
 N2V  CONST_18  C41   C26  C27  C28     0.00   0.0  0
 N2V  CONST_19  C36   C38  C39  C32     0.00   0.0  0
 N2V  CONST_20  C36   C34  C33  C32     0.00   0.0  0
 N2V  CONST_21  C38   C39  C32  C33     0.00   0.0  0
 N2V  CONST_22  C38   C36  C34  C33     0.00   0.0  0
 N2V  CONST_23  C39   C38  C36  C34     0.00   0.0  0
 N2V  CONST_24  C39   C32  C33  C34     0.00   0.0  0
 N2V  CONST_25  C51   C60  C61  C48     0.00   0.0  0
 N2V  CONST_26  C51   C50  C49  C48     0.00   0.0  0
 N2V  CONST_27  C60   C61  C48  C49     0.00   0.0  0
 N2V  CONST_28  C60   C51  C50  C49     0.00   0.0  0
 N2V  CONST_29  C52   C51  C50  C49   180.00   0.0  0
 N2V  CONST_30  C61   C60  C51  C50     0.00   0.0  0
 N2V  CONST_33  C61   C48  C49  C50     0.00   0.0  0
 N2V  CONST_34  C58   C59  C52  C51   180.00   0.0  0
 N2V  CONST_35  C55   C53  C52  C51   180.00   0.0  0
 N2V  CONST_36  N57   C58  C59  C52     0.00   0.0  0
 N2V  CONST_37  C61   C60  C51  C52   180.00   0.0  0
 N2V  CONST_38  N57   C55  C53  C52     0.00   0.0  0
 N2V  CONST_39  C58   C59  C52  C53     0.00   0.0  0
 N2V  CONST_41  C58   N57  C55  C53     0.00   0.0  0
 N2V  CONST_42  C59   C58  N57  C55     0.00   0.0  0
 N2V  CONST_43  C59   C52  C53  C55     0.00   0.0  0
 N2V  CONST_45  C40   C41  C26  C25   180.00   0.0  0
 N2V  CONST_46  C28   C27  C26  C25   180.00   0.0  0
 N2V  CONST_47  C09   C10  C11  C12   180.00   0.0  0
 N2V  CONST_48  C14   C15  C10  C09   180.00   0.0  0
 N2V  CONST_49  O30   C29  C28  C27   180.00   0.0  0
 N2V  CONST_50  C38   C39  C32  C31   180.00   0.0  0
 N2V  CONST_51  C34   C33  C32  C31   180.00   0.0  0
 N2V  CONST_52  CL35  C34  C33  C32   180.00   0.0  0
 N2V  CONST_53  CL37  C36  C34  C33   180.00   0.0  0
 N2V  CONST_54  CL35  C34  C36  C38   180.00   0.0  0
 N2V  CONST_55  CL37  C36  C38  C39   180.00   0.0  0
 N2V  CONST_56  O30   C29  C40  C41   180.00   0.0  0
 N2V  CONST_57  C60   C61  C48  C47   180.00   0.0  0
 N2V  CONST_58  C50   C49  C48  C47   180.00   0.0  0
 N2V  CONST_59  C54   C53  C52  C51     0.00   0.0  0
 N2V  CONST_60  C56   C55  C53  C52   180.00   0.0  0
 N2V  CONST_61  C59   C52  C53  C54   180.00   0.0  0
 N2V  CONST_62  N57   C55  C53  C54   180.00   0.0  0
 N2V  CONST_63  C58   N57  C55  C56   180.00   0.0  0
 N2V  CONST_64  H27   C40  C41  C26   180.00   0.0  0
 N2V  CONST_65  H21   C28  C27  C26   180.00   0.0  0
 N2V  CONST_66  H28   C41  C26  C25     0.00   0.0  0
 N2V  CONST_67  H20   C27  C26  C25     0.00   0.0  0
 N2V  CONST_68  H29   C43  C22  C21   180.00   0.0  0
 N2V  CONST_69  H17   C14  C15  C10   180.00   0.0  0
 N2V  CONST_70  H5    C12  C11  C10   180.00   0.0  0
 N2V  CONST_71  H12   C15  C14  C13   180.00   0.0  0
 N2V  CONST_72  H16   C11  C12  C13   180.00   0.0  0
 N2V  CONST_73  H6    C13  C14  C15   180.00   0.0  0
 N2V  CONST_74  H4    C20  C19  C18     0.00   0.0  0
 N2V  CONST_75  H25   C38  C39  C32   180.00   0.0  0
 N2V  CONST_76  H26   C39  C32  C33   180.00   0.0  0
 N2V  CONST_77  H24   C33  C34  C36   180.00   0.0  0
 N2V  CONST_78  H44   C60  C61  C48   180.00   0.0  0
 N2V  CONST_79  H35   C50  C49  C48   180.00   0.0  0
 N2V  CONST_80  H45   C61  C48  C49   180.00   0.0  0
 N2V  CONST_81  H43   C59  C52  C51     0.00   0.0  0
 N2V  CONST_82  H34   C49  C50  C51   180.00   0.0  0
 N2V  CONST_83  H42   C58  C59  C52   180.00   0.0  0
 N2V  CONST_84  C07   C06  N05  C04   180.00   0.0  0
 N2V  CONST_85  H46   N05  C06  C07     0.00   0.0  0
 N2V  CONST_86  O46   C06  N05  C04     0.00   0.0  0
 N2V  Var_01    C22   C21  O42  C25    12.65  30.0  1
 N2V  Var_02    C43   C22  O23  C24  -161.25  30.0  1
 N2V  Var_03    N08   C18  C19  C20  -163.15  30.0  1
 N2V  Var_04    C43   C44  C45  C07  -163.55  30.0  1
 N2V  Var_05    C19   C18  N08  C07   -51.46  30.0  1
 N2V  Var_06    H2    C24  O23  C22  -168.05  30.0  1
 N2V  Var_07    C61   C48  C47  C04   -66.92  30.0  2
 N2V  Var_08    C32   C31  O30  C29   179.24  30.0  3
 N2V  Var_09    C40   C29  O30  C31    -0.16  30.0  2
 N2V  Var_10    O30   C31  C32  C33    91.32  30.0  2
 N2V  Var_11    H36   C54  C53  C52   105.27  30.0  2
 N2V  Var_12    H39   C56  C55  C53    55.11  30.0  2
 N2V  Var_13    H7    C17  C16  C09    66.72  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
 N2V  chir_01  C25  C24  C26  O42  positiv
 N2V  chir_02  C04  C47  N05  C02  positiv
 N2V  chir_03  C07  N08  C06  C45  positiv
 N2V  chir_04  C09  N08  C16  C10  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
 N2V  plan-1  C10   0.020
 N2V  plan-1  C12   0.020
 N2V  plan-1  C13   0.020
 N2V  plan-1  C15   0.020
 N2V  plan-1  C09   0.020
 N2V  plan-1  C11   0.020
 N2V  plan-1  C14   0.020
 N2V  plan-1  H5    0.020
 N2V  plan-1  H6    0.020
 N2V  plan-1  H12   0.020
 N2V  plan-1  H16   0.020
 N2V  plan-1  H17   0.020
 N2V  plan-2  C32   0.020
 N2V  plan-2  C33   0.020
 N2V  plan-2  C34   0.020
 N2V  plan-2  C36   0.020
 N2V  plan-2  C38   0.020
 N2V  plan-2  C39   0.020
 N2V  plan-2  CL35  0.020
 N2V  plan-2  CL37  0.020
 N2V  plan-2  H24   0.020
 N2V  plan-2  H25   0.020
 N2V  plan-2  H26   0.020
 N2V  plan-2  C31   0.020
 N2V  plan-3  C21   0.020
 N2V  plan-3  C20   0.020
 N2V  plan-3  C18   0.020
 N2V  plan-3  C19   0.020
 N2V  plan-3  C22   0.020
 N2V  plan-3  C43   0.020
 N2V  plan-3  C44   0.020
 N2V  plan-3  C45   0.020
 N2V  plan-3  O23   0.020
 N2V  plan-3  O42   0.020
 N2V  plan-3  H4    0.020
 N2V  plan-3  H29   0.020
 N2V  plan-4  C26   0.020
 N2V  plan-4  C25   0.020
 N2V  plan-4  C27   0.020
 N2V  plan-4  C28   0.020
 N2V  plan-4  C29   0.020
 N2V  plan-4  C40   0.020
 N2V  plan-4  C41   0.020
 N2V  plan-4  O30   0.020
 N2V  plan-4  H20   0.020
 N2V  plan-4  H21   0.020
 N2V  plan-4  H27   0.020
 N2V  plan-4  H28   0.020
 N2V  plan-5  C51   0.020
 N2V  plan-5  C52   0.020
 N2V  plan-5  C53   0.020
 N2V  plan-5  C54   0.020
 N2V  plan-5  C55   0.020
 N2V  plan-5  C56   0.020
 N2V  plan-5  C58   0.020
 N2V  plan-5  C59   0.020
 N2V  plan-5  N57   0.020
 N2V  plan-5  H42   0.020
 N2V  plan-5  H43   0.020
 N2V  plan-6  C47   0.020
 N2V  plan-6  C48   0.020
 N2V  plan-6  C49   0.020
 N2V  plan-6  C50   0.020
 N2V  plan-6  C51   0.020
 N2V  plan-6  C52   0.020
 N2V  plan-6  C60   0.020
 N2V  plan-6  C61   0.020
 N2V  plan-6  H34   0.020
 N2V  plan-6  H35   0.020
 N2V  plan-6  H44   0.020
 N2V  plan-6  H45   0.020
 N2V  plan-7  C04   0.020
 N2V  plan-7  C07   0.020
 N2V  plan-7  C06   0.020
 N2V  plan-7  N05   0.020
 N2V  plan-7  O46   0.020
 N2V  plan-7  H46   0.020
 N2V  plan-8  C02   0.020
 N2V  plan-8  C04   0.020
 N2V  plan-8  O01   0.020
 N2V  plan-8  O03   0.020

