# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:37:21 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2
#
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
 NCQ  NCQ  N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide)  ligand  79  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NCQ
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
 NCQ  O39   O  O     0  -0.458    4.5552   0.9254   0.0953
 NCQ  C9    C  C     0   0.570    5.3473   0.0031   0.0856
 NCQ  C10   C  CH2   0  -0.621    6.8438   0.1903   0.2033
 NCQ  C13   C  CH2   0  -0.251    7.2752   1.6361   0.0017
 NCQ  N16   N  NT    0  -0.420    8.6877   1.8344   0.2869
 NCQ  C36   C  CH2   0  -0.282    9.5148   1.2651  -0.7635
 NCQ  C33   C  CH2   0  -0.445   11.0219   1.3126  -0.5353
 NCQ  C30   C  CH2   0  -0.448   11.6415   2.7005  -0.6846
 NCQ  C27   C  CH2   0  -0.426   11.5494   3.5877   0.5569
 NCQ  C73   C  CH2   0  -0.449   10.2637   3.4333   1.3695
 NCQ  C11   C  CH2   0  -0.282    8.9797   3.2353   0.5672
 NCQ  N7    N  NH1   0  -0.754    4.9745  -1.3057  -0.0112
 NCQ  C6    C  CR6   0   0.389    3.6996  -1.8565  -0.0686
 NCQ  C40   C  CR16  0  -0.349    3.6631  -3.2859  -0.1406
 NCQ  C42   C  CR16  0  -0.294    2.4845  -3.9520  -0.1957
 NCQ  C4    C  CR16  0  -0.410    2.5291  -1.1440  -0.0599
 NCQ  C3    C  CR66  0   0.230    1.2779  -1.8178  -0.1152
 NCQ  N1    N  N     0  -0.497    0.1682  -1.0808  -0.0980
 NCQ  C44   C  CR66  0   0.081    1.2509  -3.2462  -0.1844
 NCQ  C45   C  CR16  0  -0.241    0.0167  -3.8771  -0.2346
 NCQ  C2    C  CR66  0   0.085   -1.1458  -3.1163  -0.2153
 NCQ  C87   C  CR66  0   0.221   -1.0154  -1.6953  -0.1443
 NCQ  C47   C  CR16  0  -0.300   -2.4466  -3.6803  -0.2614
 NCQ  C49   C  CR16  0  -0.315   -3.5633  -2.9048  -0.2338
 NCQ  C51   C  CR6   0   0.398   -3.4385  -1.4836  -0.1542
 NCQ  C85   C  CR16  0  -0.440   -2.1925  -0.9094  -0.1159
 NCQ  N52   N  NH1   0  -0.754   -4.5355  -0.6262  -0.1183
 NCQ  C54   C  C     0   0.569   -5.8668  -0.9008  -0.0154
 NCQ  O84   O  O     0  -0.463   -6.3313  -2.0251  -0.0211
 NCQ  C55   C  CH2   0  -0.623   -6.7182   0.3404   0.1479
 NCQ  C58   C  CH2   0  -0.251   -8.1611   0.1258  -0.2904
 NCQ  N61   N  NT    0  -0.419   -9.0314   1.2173   0.1145
 NCQ  C75   C  CH2   0  -0.280  -10.4309   0.8092   0.1094
 NCQ  C72   C  CH2   0  -0.449  -11.3130   1.6755   1.0050
 NCQ  C69   C  CH2   0  -0.426  -11.9178   2.9259   0.3663
 NCQ  C66   C  CH2   0  -0.445  -10.9984   3.6884  -0.5892
 NCQ  C29   C  CH2   0  -0.446   -9.5158   3.6722  -0.2263
 NCQ  C31   C  CH2   0  -0.282   -8.7723   2.4148  -0.6653
 NCQ  H10   H  HCH2  0   0.282    7.1474  -0.1414   1.2023
 NCQ  H10A  H  HCH2  0   0.272    7.3385  -0.4826  -0.5010
 NCQ  H13   H  HCH2  0   0.199    7.0092   1.9672  -1.0155
 NCQ  H13A  H  HCH2  0   0.237    6.7018   2.2596   0.6883
 NCQ  H36   H  HCH2  0   0.232    9.2340   0.2165  -0.8835
 NCQ  H36A  H  HCH2  0   0.181    9.3029   1.7500  -1.7348
 NCQ  H33   H  HCH2  0   0.220   11.2727   0.8711   0.4339
 NCQ  H33A  H  HCH2  0   0.233   11.4628   0.6537  -1.2877
 NCQ  H30   H  HCH2  0   0.230   12.6929   2.6034  -0.9654
 NCQ  H30A  H  HCH2  0   0.213   11.1581   3.1994  -1.5311
 NCQ  H27   H  HCH2  0   0.218   12.3969   3.3864   1.2178
 NCQ  H27A  H  HCH2  0   0.218   11.6605   4.6300   0.2462
 NCQ  H73   H  HCH2  0   0.219   10.3494   2.5918   2.0616
 NCQ  H73A  H  HCH2  0   0.230   10.1490   4.3207   1.9972
 NCQ  H11   H  HCH2  0   0.193    8.9978   3.8486  -0.3501
 NCQ  H11A  H  HCH2  0   0.232    8.1518   3.6196   1.1657
 NCQ  HN7   H  HNH1  0   0.421    5.7284  -1.9764  -0.0151
 NCQ  H40   H  HCR6  0   0.279    4.5950  -3.8381  -0.1485
 NCQ  H42   H  HCR6  0   0.267    2.4732  -5.0334  -0.2471
 NCQ  H4    H  HCR6  0   0.279    2.5147  -0.0680  -0.0102
 NCQ  H45   H  HCR6  0   0.271   -0.0415  -4.9588  -0.2861
 NCQ  H47   H  HCR6  0   0.266   -2.5459  -4.7572  -0.3200
 NCQ  H49   H  HCR6  0   0.288   -4.5352  -3.3662  -0.2745
 NCQ  H85   H  HCR6  0   0.269   -2.0824   0.1673  -0.0585
 NCQ  HN52  H  HNH1  0   0.421   -4.2950   0.3540  -0.1059
 NCQ  H55   H  HCH2  0   0.283   -6.7048   0.6071   1.2105
 NCQ  H55A  H  HCH2  0   0.268   -6.2542   1.1754  -0.3808
 NCQ  H58   H  HCH2  0   0.200   -8.1940  -0.0519  -1.3785
 NCQ  H58A  H  HCH2  0   0.238   -8.5272  -0.7859   0.1822
 NCQ  H75   H  HCH2  0   0.192  -10.8453   0.7547  -0.9127
 NCQ  H75A  H  HCH2  0   0.231  -10.4650  -0.2109   0.4969
 NCQ  H72   H  HCH2  0   0.230  -12.1338   1.0613   1.3841
 NCQ  H72A  H  HCH2  0   0.218  -10.7204   1.9475   1.8820
 NCQ  H69   H  HCH2  0   0.218  -12.8274   2.6519  -0.1748
 NCQ  H69A  H  HCH2  0   0.219  -12.2438   3.5897   1.1716
 NCQ  H66   H  HCH2  0   0.213  -11.1010   3.2857  -1.6022
 NCQ  H66A  H  HCH2  0   0.229  -11.3453   4.7227  -0.6540
 NCQ  H29   H  HCH2  0   0.233   -9.0299   4.5079  -0.7366
 NCQ  H29A  H  HCH2  0   0.220   -9.3648   3.8432   0.8438
 NCQ  H31   H  HCH2  0   0.234   -7.7032   2.6289  -0.6103
 NCQ  H31A  H  HCH2  0   0.181   -8.9930   2.2433  -1.7355

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
 NCQ  O39  C9    double    1.216  0.020  1.216
 NCQ  N7   C9    single    1.364  0.020  1.364
 NCQ  C9   C10   single    1.513  0.020  1.513
 NCQ  C10  C13   single    1.522  0.020  1.522
 NCQ  C10  H10   single    0.970  0.020  1.090
 NCQ  C10  H10A  single    0.970  0.020  1.090
 NCQ  C13  N16   single    1.455  0.020  1.455
 NCQ  C13  H13   single    0.970  0.020  1.090
 NCQ  C13  H13A  single    0.970  0.020  1.090
 NCQ  N16  C36   single    1.453  0.020  1.453
 NCQ  N16  C11   single    1.458  0.020  1.458
 NCQ  C36  C33   single    1.525  0.020  1.525
 NCQ  C36  H36   single    0.970  0.020  1.090
 NCQ  C36  H36A  single    0.970  0.020  1.090
 NCQ  C33  C30   single    1.527  0.020  1.527
 NCQ  C33  H33   single    0.970  0.020  1.090
 NCQ  C33  H33A  single    0.970  0.020  1.090
 NCQ  C30  C27   single    1.529  0.020  1.529
 NCQ  C30  H30   single    0.970  0.020  1.090
 NCQ  C30  H30A  single    0.970  0.020  1.090
 NCQ  C73  C27   single    1.529  0.020  1.529
 NCQ  C27  H27   single    0.970  0.020  1.090
 NCQ  C27  H27A  single    0.970  0.020  1.090
 NCQ  C11  C73   single    1.527  0.020  1.527
 NCQ  C73  H73   single    0.970  0.020  1.090
 NCQ  C73  H73A  single    0.970  0.020  1.090
 NCQ  C11  H11   single    0.970  0.020  1.090
 NCQ  C11  H11A  single    0.970  0.020  1.090
 NCQ  C6   N7    single    1.390  0.020  1.390
 NCQ  N7   HN7   single    0.860  0.020  1.020
 NCQ  C40  C6    aromatic  1.432  0.020  1.432
 NCQ  C4   C6    aromatic  1.370  0.020  1.370
 NCQ  C42  C40   aromatic  1.355  0.020  1.355
 NCQ  C40  H40   single    0.930  0.020  1.080
 NCQ  C44  C42   aromatic  1.421  0.020  1.421
 NCQ  C42  H42   single    0.930  0.020  1.080
 NCQ  C3   C4    aromatic  1.422  0.020  1.422
 NCQ  C4   H4    single    0.930  0.020  1.080
 NCQ  C44  C3    aromatic  1.430  0.020  1.430
 NCQ  N1   C3    aromatic  1.332  0.020  1.332
 NCQ  C87  N1    aromatic  1.334  0.020  1.334
 NCQ  C45  C44   aromatic  1.387  0.020  1.387
 NCQ  C2   C45   aromatic  1.389  0.020  1.389
 NCQ  C45  H45   single    0.930  0.020  1.080
 NCQ  C47  C2    aromatic  1.419  0.020  1.419
 NCQ  C2   C87   aromatic  1.429  0.020  1.429
 NCQ  C85  C87   aromatic  1.416  0.020  1.416
 NCQ  C49  C47   aromatic  1.360  0.020  1.360
 NCQ  C47  H47   single    0.930  0.020  1.080
 NCQ  C49  C51   aromatic  1.429  0.020  1.429
 NCQ  C49  H49   single    0.930  0.020  1.080
 NCQ  N52  C51   single    1.393  0.020  1.393
 NCQ  C51  C85   aromatic  1.373  0.020  1.373
 NCQ  C85  H85   single    0.930  0.020  1.080
 NCQ  N52  C54   single    1.363  0.020  1.363
 NCQ  N52  HN52  single    0.860  0.020  1.020
 NCQ  C55  C54   single    1.514  0.020  1.514
 NCQ  C54  O84   double    1.216  0.020  1.216
 NCQ  C55  C58   single    1.523  0.020  1.523
 NCQ  C55  H55   single    0.970  0.020  1.090
 NCQ  C55  H55A  single    0.970  0.020  1.090
 NCQ  N61  C58   single    1.454  0.020  1.454
 NCQ  C58  H58   single    0.970  0.020  1.090
 NCQ  C58  H58A  single    0.970  0.020  1.090
 NCQ  C75  N61   single    1.458  0.020  1.458
 NCQ  N61  C31   single    1.452  0.020  1.452
 NCQ  C72  C75   single    1.527  0.020  1.527
 NCQ  C75  H75   single    0.970  0.020  1.090
 NCQ  C75  H75A  single    0.970  0.020  1.090
 NCQ  C72  C69   single    1.529  0.020  1.529
 NCQ  C72  H72   single    0.970  0.020  1.090
 NCQ  C72  H72A  single    0.970  0.020  1.090
 NCQ  C69  C66   single    1.530  0.020  1.530
 NCQ  C69  H69   single    0.970  0.020  1.090
 NCQ  C69  H69A  single    0.970  0.020  1.090
 NCQ  C66  C29   single    1.526  0.020  1.526
 NCQ  C66  H66   single    0.970  0.020  1.090
 NCQ  C66  H66A  single    0.970  0.020  1.090
 NCQ  C31  C29   single    1.525  0.020  1.525
 NCQ  C29  H29   single    0.970  0.020  1.090
 NCQ  C29  H29A  single    0.970  0.020  1.090
 NCQ  C31  H31   single    0.970  0.020  1.090
 NCQ  C31  H31A  single    0.970  0.020  1.090

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
 NCQ  N7    C9   C10  113.24  3.000
 NCQ  C10   C9   O39  123.37  3.000
 NCQ  N7    C9   O39  123.39  3.000
 NCQ  H10A  C10  H10  106.01  3.000
 NCQ  H10A  C10  C13  111.79  3.000
 NCQ  H10   C10  C13  109.26  3.000
 NCQ  H10A  C10  C9   108.76  3.000
 NCQ  H10   C10  C9   107.92  3.000
 NCQ  C13   C10  C9   112.81  3.000
 NCQ  H13A  C13  H13  106.40  3.000
 NCQ  H13A  C13  N16  108.02  3.000
 NCQ  H13   C13  N16  111.98  3.000
 NCQ  H13A  C13  C10  108.10  3.000
 NCQ  H13   C13  C10  109.82  3.000
 NCQ  N16   C13  C10  112.26  3.000
 NCQ  C11   N16  C36  113.67  3.000
 NCQ  C11   N16  C13  111.30  3.000
 NCQ  C36   N16  C13  110.95  3.000
 NCQ  H36A  C36  H36  105.98  3.000
 NCQ  H36A  C36  C33  107.88  3.000
 NCQ  H36   C36  C33  107.48  3.000
 NCQ  H36A  C36  N16  110.73  3.000
 NCQ  H36   C36  N16  108.01  3.000
 NCQ  C33   C36  N16  116.24  3.000
 NCQ  H33A  C33  H33  105.91  3.000
 NCQ  H33A  C33  C30  108.48  3.000
 NCQ  H33   C33  C30  111.12  3.000
 NCQ  H33A  C33  C36  106.07  3.000
 NCQ  H33   C33  C36  110.27  3.000
 NCQ  C30   C33  C36  114.50  3.000
 NCQ  H30A  C30  H30  105.46  3.000
 NCQ  H30A  C30  C27  109.68  3.000
 NCQ  H30   C30  C27  108.56  3.000
 NCQ  H30A  C30  C33  108.09  3.000
 NCQ  H30   C30  C33  109.56  3.000
 NCQ  C27   C30  C33  115.06  3.000
 NCQ  H27A  C27  H27  105.58  3.000
 NCQ  H27A  C27  C73  109.44  3.000
 NCQ  H27   C27  C73  108.18  3.000
 NCQ  H27A  C27  C30  108.44  3.000
 NCQ  H27   C27  C30  109.71  3.000
 NCQ  C73   C27  C30  115.07  3.000
 NCQ  H73A  C73  H73  105.65  3.000
 NCQ  H73A  C73  C11  108.59  3.000
 NCQ  H73   C73  C11  107.39  3.000
 NCQ  H73A  C73  C27  108.15  3.000
 NCQ  H73   C73  C27  110.39  3.000
 NCQ  C11   C73  C27  116.17  3.000
 NCQ  H11A  C11  H11  105.81  3.000
 NCQ  H11A  C11  C73  107.70  3.000
 NCQ  H11   C11  C73  110.54  3.000
 NCQ  H11A  C11  N16  106.97  3.000
 NCQ  H11   C11  N16  112.17  3.000
 NCQ  C73   C11  N16  113.21  3.000
 NCQ  HN7   N7   C6   114.95  3.000
 NCQ  HN7   N7   C9   115.70  3.000
 NCQ  C6    N7   C9   129.32  3.000
 NCQ  C4    C6   C40  119.84  3.000
 NCQ  C4    C6   N7   125.25  3.000
 NCQ  C40   C6   N7   114.91  3.000
 NCQ  H40   C40  C42  119.83  3.000
 NCQ  H40   C40  C6   119.17  3.000
 NCQ  C42   C40  C6   121.00  3.000
 NCQ  H42   C42  C44  119.16  3.000
 NCQ  H42   C42  C40  120.13  3.000
 NCQ  C44   C42  C40  120.70  3.000
 NCQ  H4    C4   C3   117.60  3.000
 NCQ  H4    C4   C6   122.08  3.000
 NCQ  C3    C4   C6   120.32  3.000
 NCQ  C44   C3   N1   122.50  3.000
 NCQ  N1    C3   C4   118.05  3.000
 NCQ  C44   C3   C4   119.45  3.000
 NCQ  C87   N1   C3   118.93  3.000
 NCQ  C45   C44  C3   118.22  3.000
 NCQ  C45   C44  C42  123.10  3.000
 NCQ  C3    C44  C42  118.68  3.000
 NCQ  H45   C45  C2   120.13  3.000
 NCQ  H45   C45  C44  120.21  3.000
 NCQ  C2    C45  C44  119.66  3.000
 NCQ  C47   C2   C87  118.73  3.000
 NCQ  C87   C2   C45  117.97  3.000
 NCQ  C47   C2   C45  123.30  3.000
 NCQ  C85   C87  C2   118.51  3.000
 NCQ  C85   C87  N1   118.77  3.000
 NCQ  C2    C87  N1   122.73  3.000
 NCQ  H47   C47  C49  119.53  3.000
 NCQ  H47   C47  C2   118.76  3.000
 NCQ  C49   C47  C2   121.71  3.000
 NCQ  H49   C49  C51  120.48  3.000
 NCQ  H49   C49  C47  119.74  3.000
 NCQ  C51   C49  C47  119.78  3.000
 NCQ  N52   C51  C85  117.18  3.000
 NCQ  C85   C51  C49  119.80  3.000
 NCQ  N52   C51  C49  123.02  3.000
 NCQ  H85   C85  C51  120.62  3.000
 NCQ  H85   C85  C87  117.91  3.000
 NCQ  C51   C85  C87  121.47  3.000
 NCQ  HN52  N52  C54  115.30  3.000
 NCQ  HN52  N52  C51  114.24  3.000
 NCQ  C54   N52  C51  130.33  3.000
 NCQ  C55   C54  O84  122.92  3.000
 NCQ  O84   C54  N52  123.97  3.000
 NCQ  C55   C54  N52  113.09  3.000
 NCQ  H55A  C55  H55  106.16  3.000
 NCQ  H55A  C55  C58  111.77  3.000
 NCQ  H55   C55  C58  108.96  3.000
 NCQ  H55A  C55  C54  109.62  3.000
 NCQ  H55   C55  C54  107.30  3.000
 NCQ  C58   C55  C54  112.72  3.000
 NCQ  H58A  C58  H58  106.43  3.000
 NCQ  H58A  C58  N61  107.83  3.000
 NCQ  H58   C58  N61  112.20  3.000
 NCQ  H58A  C58  C55  108.13  3.000
 NCQ  H58   C58  C55  109.56  3.000
 NCQ  N61   C58  C55  112.41  3.000
 NCQ  C31   N61  C75  113.59  3.000
 NCQ  C31   N61  C58  111.27  3.000
 NCQ  C75   N61  C58  111.32  3.000
 NCQ  H75A  C75  H75  105.70  3.000
 NCQ  H75A  C75  C72  107.70  3.000
 NCQ  H75   C75  C72  110.74  3.000
 NCQ  H75A  C75  N61  106.87  3.000
 NCQ  H75   C75  N61  112.17  3.000
 NCQ  C72   C75  N61  113.19  3.000
 NCQ  H72A  C72  H72  105.59  3.000
 NCQ  H72A  C72  C69  110.26  3.000
 NCQ  H72   C72  C69  107.90  3.000
 NCQ  H72A  C72  C75  107.38  3.000
 NCQ  H72   C72  C75  108.57  3.000
 NCQ  C69   C72  C75  116.59  3.000
 NCQ  H69A  C69  H69  105.58  3.000
 NCQ  H69A  C69  C66  109.67  3.000
 NCQ  H69   C69  C66  108.41  3.000
 NCQ  H69A  C69  C72  107.87  3.000
 NCQ  H69   C69  C72  109.33  3.000
 NCQ  C66   C69  C72  115.52  3.000
 NCQ  H66A  C66  H66  105.28  3.000
 NCQ  H66A  C66  C29  109.42  3.000
 NCQ  H66   C66  C29  107.88  3.000
 NCQ  H66A  C66  C69  108.54  3.000
 NCQ  H66   C66  C69  109.77  3.000
 NCQ  C29   C66  C69  115.47  3.000
 NCQ  H29A  C29  H29  106.00  3.000
 NCQ  H29A  C29  C31  110.07  3.000
 NCQ  H29   C29  C31  106.21  3.000
 NCQ  H29A  C29  C66  111.40  3.000
 NCQ  H29   C29  C66  108.22  3.000
 NCQ  C31   C29  C66  114.44  3.000
 NCQ  H31A  C31  H31  105.94  3.000
 NCQ  H31A  C31  C29  108.01  3.000
 NCQ  H31   C31  C29  107.53  3.000
 NCQ  H31A  C31  N61  110.86  3.000
 NCQ  H31   C31  N61  108.01  3.000
 NCQ  C29   C31  N61  115.99  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
 NCQ  CONST_01  C44   C42  C40  C6     0.00   0.0  0
 NCQ  CONST_02  C44   C3   C4   C6     0.00   0.0  0
 NCQ  CONST_03  N1    C3   C4   C6   180.00   0.0  0
 NCQ  CONST_04  C3    C4   C6   C40    0.00   0.0  0
 NCQ  CONST_05  C3    C44  C42  C40    0.00   0.0  0
 NCQ  CONST_06  C45   C44  C42  C40  180.00   0.0  0
 NCQ  CONST_07  C4    C6   C40  C42    0.00   0.0  0
 NCQ  CONST_08  C4    C3   C44  C42    0.00   0.0  0
 NCQ  CONST_09  N1    C3   C44  C42  180.00   0.0  0
 NCQ  CONST_10  C2    C45  C44  C42  180.00   0.0  0
 NCQ  CONST_11  C45   C44  C3   C4   180.00   0.0  0
 NCQ  CONST_12  C87   N1   C3   C4   180.00   0.0  0
 NCQ  CONST_13  C2    C45  C44  C3     0.00   0.0  0
 NCQ  CONST_14  C2    C87  N1   C3     0.00   0.0  0
 NCQ  CONST_15  C85   C87  N1   C3   180.00   0.0  0
 NCQ  CONST_16  C45   C44  C3   N1     0.00   0.0  0
 NCQ  CONST_17  C45   C2   C87  N1     0.00   0.0  0
 NCQ  CONST_18  C47   C2   C87  N1   180.00   0.0  0
 NCQ  CONST_19  C51   C85  C87  N1   180.00   0.0  0
 NCQ  CONST_20  C87   N1   C3   C44    0.00   0.0  0
 NCQ  CONST_21  C47   C2   C45  C44  180.00   0.0  0
 NCQ  CONST_22  C87   C2   C45  C44    0.00   0.0  0
 NCQ  CONST_23  C49   C47  C2   C45  180.00   0.0  0
 NCQ  CONST_24  C85   C87  C2   C45  180.00   0.0  0
 NCQ  CONST_25  C51   C49  C47  C2     0.00   0.0  0
 NCQ  CONST_26  C51   C85  C87  C2     0.00   0.0  0
 NCQ  CONST_27  C49   C47  C2   C87    0.00   0.0  0
 NCQ  CONST_28  C49   C51  C85  C87    0.00   0.0  0
 NCQ  CONST_29  C85   C87  C2   C47    0.00   0.0  0
 NCQ  CONST_30  C85   C51  C49  C47    0.00   0.0  0
 NCQ  CONST_31  C42   C40  C6   N7   180.00   0.0  0
 NCQ  CONST_32  C3    C4   C6   N7   180.00   0.0  0
 NCQ  CONST_33  N52   C51  C85  C87  180.00   0.0  0
 NCQ  CONST_34  N52   C51  C49  C47  180.00   0.0  0
 NCQ  CONST_35  H42   C42  C40  C6   180.00   0.0  0
 NCQ  CONST_36  H4    C4   C6   C40  180.00   0.0  0
 NCQ  CONST_37  H45   C45  C44  C42    0.00   0.0  0
 NCQ  CONST_38  H40   C40  C6   C4   180.00   0.0  0
 NCQ  CONST_39  H85   C85  C87  N1     0.00   0.0  0
 NCQ  CONST_40  H47   C47  C2   C45    0.00   0.0  0
 NCQ  CONST_41  H49   C49  C47  C2   180.00   0.0  0
 NCQ  CONST_42  C40   C6   N7   C9   180.00   0.0  0
 NCQ  CONST_43  C4    C6   N7   C9     0.00   0.0  0
 NCQ  CONST_44  C54   N52  C51  C49    0.00   0.0  0
 NCQ  CONST_45  C54   N52  C51  C85  180.00   0.0  0
 NCQ  CONST_46  HN7   N7   C6   C40    0.00   0.0  0
 NCQ  CONST_47  HN52  N52  C51  C49  180.00   0.0  0
 NCQ  CONST_48  C6    N7   C9   O39    0.00   0.0  0
 NCQ  CONST_49  C6    N7   C9   C10  180.00   0.0  0
 NCQ  CONST_50  C55   C54  N52  C51  180.00   0.0  0
 NCQ  CONST_51  O84   C54  N52  C51    0.00   0.0  0
 NCQ  Var_01    N16   C13  C10  C9   172.56  30.0  3
 NCQ  Var_02    N61   C58  C55  C54  168.35  30.0  3
 NCQ  Var_03    C13   C10  C9   O39  -13.69  30.0  3
 NCQ  Var_04    C58   C55  C54  N52  156.87  30.0  2

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
 NCQ  plan-1  O39   0.020
 NCQ  plan-1  C9    0.020
 NCQ  plan-1  C10   0.020
 NCQ  plan-1  N7    0.020
 NCQ  plan-1  C6    0.020
 NCQ  plan-1  HN7   0.020
 NCQ  plan-2  N7    0.020
 NCQ  plan-2  C6    0.020
 NCQ  plan-2  C40   0.020
 NCQ  plan-2  C42   0.020
 NCQ  plan-2  C4    0.020
 NCQ  plan-2  C3    0.020
 NCQ  plan-2  N1    0.020
 NCQ  plan-2  C44   0.020
 NCQ  plan-2  C45   0.020
 NCQ  plan-2  C2    0.020
 NCQ  plan-2  C87   0.020
 NCQ  plan-2  C47   0.020
 NCQ  plan-2  C49   0.020
 NCQ  plan-2  C51   0.020
 NCQ  plan-2  C85   0.020
 NCQ  plan-2  N52   0.020
 NCQ  plan-2  H40   0.020
 NCQ  plan-2  H42   0.020
 NCQ  plan-2  H4    0.020
 NCQ  plan-2  H45   0.020
 NCQ  plan-2  H47   0.020
 NCQ  plan-2  H49   0.020
 NCQ  plan-2  H85   0.020
 NCQ  plan-3  C51   0.020
 NCQ  plan-3  N52   0.020
 NCQ  plan-3  C54   0.020
 NCQ  plan-3  O84   0.020
 NCQ  plan-3  C55   0.020
 NCQ  plan-3  HN52  0.020

