# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:45:16 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (6R,21aS)-17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21aH)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3CCCCC3)C(=O)N4CCC[C@H]4C(=O)NCc2c1
#
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
 T76  T76  (6R,21aS)-17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21aH)-tetrone  ligand  68  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T76
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
 T76  C1    C   CR6   0  -0.008  -3.6472  -0.5585  -0.0740
 T76  C2    C   CR6   0   0.404  -3.0100   0.4088  -0.8662
 T76  C3    C   CR16  0  -0.384  -3.5265   0.7255  -2.1180
 T76  C4    C   CR16  0  -0.209  -4.6905   0.1166  -2.5722
 T76  C5    C   CR6   0  -0.054  -5.3311  -0.8112  -1.7760
 T76  C6    C   CR16  0  -0.245  -4.8077  -1.1547  -0.5374
 T76  C7    C   CH2   0  -0.357  -3.0392  -1.0043   1.2279
 T76  N8    N   NH1   0  -0.625  -1.8514  -1.7910   0.9733
 T76  C9    C   C     0   0.605  -0.6225  -1.4930   1.4142
 T76  C10   C   CH1   0  -0.224   0.4566  -2.4589   0.9193
 T76  O11   O   O     0  -0.496  -0.3699  -0.5753   2.1815
 T76  O12   O   O2    0  -0.474  -1.9131   0.9757  -0.3324
 T76  C18   C   CH2   0  -0.466   0.6236  -3.6560   1.8626
 T76  C19   C   CH2   0  -0.478   1.6393  -3.1591   2.8835
 T76  C20   C   CH2   0  -0.276   2.5920  -2.3071   2.0520
 T76  N21   N   NT    0  -0.468   1.7535  -1.8192   0.9557
 T76  C29   C   C     0   0.599   1.9687  -0.7495   0.1714
 T76  C30   C   CH1   0  -0.221   3.3022  -0.0161   0.3024
 T76  N31   N   NH1   0  -0.616   3.0168   1.3823   0.5243
 T76  C32   C   C     0   0.545   2.7471   1.8633   1.7554
 T76  O33   O   O     0  -0.489   2.9432   1.2259   2.7801
 T76  C34   C   CH2   0  -0.580   2.1360   3.2412   1.7837
 T76  C35   C   CH2   0  -0.309   0.6336   3.1454   2.0660
 T76  N38   N   NH1   0  -0.643  -0.1108   2.3651   1.0999
 T76  C41   C   C     0   0.498  -0.3564   2.8191  -0.1299
 T76  O42   O   O     0  -0.507   0.0796   3.8786  -0.5637
 T76  C43   C   CH2   0  -0.267  -1.2505   1.9972  -1.0373
 T76  O44   O   O     0  -0.486   1.1227  -0.3601  -0.6237
 T76  C45   C   CH1   0  -0.233   4.2372  -0.2509  -0.8965
 T76  C47   C   CH2   0  -0.434   3.7564   0.3324  -2.2273
 T76  C48   C   CH2   0  -0.431   4.7552   0.0513  -3.3474
 T76  C49   C   CH2   0  -0.430   6.1470   0.5700  -3.0066
 T76  C50   C   CH2   0  -0.434   6.6327  -0.0078  -1.6831
 T76  C51   C   CH2   0  -0.418   5.6391   0.2652  -0.5598
 T76  CL68  CL  CL    0  -0.137  -6.7901  -1.5702  -2.3279
 T76  H3    H   HCR6  0   0.291  -3.0438   1.4412  -2.7684
 T76  H4    H   HCR6  0   0.284  -5.0817   0.3757  -3.5466
 T76  H6    H   HCR6  0   0.279  -5.3020  -1.8973   0.0763
 T76  H71   H   HCH2  0   0.270  -3.7671  -1.5976   1.7847
 T76  H72   H   HCH2  0   0.271  -2.7631  -0.1595   1.8563
 T76  H8    H   HNH1  0   0.403  -1.9513  -2.5574   0.3259
 T76  H10   H   HCH1  0   0.287   0.2105  -2.7878  -0.0933
 T76  H181  H   HCH2  0   0.258   1.0289  -4.4986   1.2995
 T76  H182  H   HCH2  0   0.263  -0.3189  -3.9794   2.3035
 T76  H191  H   HCH2  0   0.257   2.1587  -3.9691   3.3931
 T76  H192  H   HCH2  0   0.246   1.1513  -2.5455   3.6415
 T76  H201  H   HCH2  0   0.243   3.4215  -2.9035   1.6637
 T76  H202  H   HCH2  0   0.261   3.0025  -1.4846   2.6336
 T76  H30   H   HCH1  0   0.273   3.8389  -0.3672   1.1810
 T76  H31   H   HNH1  0   0.398   2.6893   1.9190  -0.2635
 T76  H341  H   HCH2  0   0.263   2.3064   3.7822   0.8534
 T76  H342  H   HCH2  0   0.275   2.5974   3.8164   2.5880
 T76  H351  H   HCH2  0   0.262   0.2241   4.1552   2.1148
 T76  H352  H   HCH2  0   0.262   0.4698   2.6884   3.0407
 T76  H38   H   HNH1  0   0.431  -0.4015   1.4316   1.3599
 T76  H431  H   HCH2  0   0.268  -0.6457   1.5835  -1.8505
 T76  H432  H   HCH2  0   0.258  -1.9587   2.7071  -1.4746
 T76  H45   H   HCH1  0   0.236   4.3051  -1.3406  -1.0162
 T76  H471  H   HCH2  0   0.245   2.7785  -0.0681  -2.4926
 T76  H472  H   HCH2  0   0.204   3.6371   1.4186  -2.1359
 T76  H481  H   HCH2  0   0.211   4.8044  -1.0285  -3.5254
 T76  H482  H   HCH2  0   0.229   4.3985   0.5008  -4.2772
 T76  H491  H   HCH2  0   0.227   6.8496   0.3288  -3.8081
 T76  H492  H   HCH2  0   0.208   6.1191   1.6630  -2.9355
 T76  H501  H   HCH2  0   0.210   6.7708  -1.0895  -1.7881
 T76  H502  H   HCH2  0   0.228   7.6101   0.4044  -1.4215
 T76  H511  H   HCH2  0   0.217   5.5897   1.3424  -0.3689
 T76  H512  H   HCH2  0   0.230   5.9887  -0.1991   0.3668

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
 T76  C1   C2    aromatic  1.403  0.020  1.403
 T76  C1   C6    single    1.385  0.020  1.385
 T76  C1   C7    single    1.504  0.020  1.504
 T76  C2   C3    single    1.391  0.020  1.391
 T76  C2   O12   single    1.345  0.020  1.345
 T76  C3   C4    aromatic  1.390  0.020  1.390
 T76  C3   H3    single    0.930  0.020  1.080
 T76  C4   C5    aromatic  1.380  0.020  1.380
 T76  C4   H4    single    0.930  0.020  1.080
 T76  C5   C6    aromatic  1.388  0.020  1.388
 T76  C5   CL68  single    1.735  0.020  1.735
 T76  C6   H6    single    0.930  0.020  1.080
 T76  C7   N8    single    1.447  0.020  1.447
 T76  C7   H71   single    0.970  0.020  1.090
 T76  C7   H72   single    0.970  0.020  1.090
 T76  N8   C9    single    1.339  0.020  1.339
 T76  N8   H8    single    0.860  0.020  1.020
 T76  C9   C10   single    1.531  0.020  1.531
 T76  C9   O11   double    1.223  0.020  1.223
 T76  C10  C18   single    1.533  0.020  1.533
 T76  C10  N21   single    1.447  0.020  1.447
 T76  C10  H10   single    0.970  0.020  1.090
 T76  O12  C43   single    1.407  0.020  1.407
 T76  C18  C19   single    1.523  0.020  1.523
 T76  C18  H181  single    0.970  0.020  1.090
 T76  C18  H182  single    0.970  0.020  1.090
 T76  C19  C20   single    1.525  0.020  1.525
 T76  C19  H191  single    0.970  0.020  1.090
 T76  C19  H192  single    0.970  0.020  1.090
 T76  C20  N21   single    1.464  0.020  1.464
 T76  C20  H201  single    0.970  0.020  1.090
 T76  C20  H202  single    0.970  0.020  1.090
 T76  N21  C29   single    1.344  0.020  1.344
 T76  C29  C30   single    1.527  0.020  1.527
 T76  C29  O44   double    1.225  0.020  1.225
 T76  C30  N31   single    1.444  0.020  1.444
 T76  C30  C45   single    1.538  0.020  1.538
 T76  C30  H30   single    0.970  0.020  1.090
 T76  N31  C32   single    1.349  0.020  1.349
 T76  N31  H31   single    0.890  0.020  1.040
 T76  C32  O33   double    1.223  0.020  1.223
 T76  C32  C34   single    1.508  0.020  1.508
 T76  C34  C35   single    1.532  0.020  1.532
 T76  C34  H341  single    0.970  0.020  1.090
 T76  C34  H342  single    0.970  0.020  1.090
 T76  C35  N38   single    1.448  0.020  1.448
 T76  C35  H351  single    0.970  0.020  1.090
 T76  C35  H352  single    0.970  0.020  1.090
 T76  N38  C41   single    1.334  0.020  1.334
 T76  N38  H38   single    0.860  0.020  1.020
 T76  C41  O42   double    1.225  0.020  1.225
 T76  C41  C43   single    1.516  0.020  1.516
 T76  C43  H431  single    0.970  0.020  1.090
 T76  C43  H432  single    0.970  0.020  1.090
 T76  C45  C47   single    1.531  0.020  1.531
 T76  C45  C51   single    1.531  0.020  1.531
 T76  C45  H45   single    0.970  0.020  1.090
 T76  C47  C48   single    1.527  0.020  1.527
 T76  C47  H471  single    0.970  0.020  1.090
 T76  C47  H472  single    0.970  0.020  1.090
 T76  C48  C49   single    1.524  0.020  1.524
 T76  C48  H481  single    0.970  0.020  1.090
 T76  C48  H482  single    0.970  0.020  1.090
 T76  C49  C50   single    1.524  0.020  1.524
 T76  C49  H491  single    0.970  0.020  1.090
 T76  C49  H492  single    0.970  0.020  1.090
 T76  C50  C51   single    1.524  0.020  1.524
 T76  C50  H501  single    0.970  0.020  1.090
 T76  C50  H502  single    0.970  0.020  1.090
 T76  C51  H511  single    0.970  0.020  1.090
 T76  C51  H512  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
 T76  C7    C1   C6    120.05  3.000
 T76  C7    C1   C2    120.62  3.000
 T76  C6    C1   C2    119.24  3.000
 T76  O12   C2   C3    124.34  3.000
 T76  O12   C2   C1    115.89  3.000
 T76  C3    C2   C1    119.77  3.000
 T76  H3    C3   C4    117.86  3.000
 T76  H3    C3   C2    121.78  3.000
 T76  C4    C3   C2    120.36  3.000
 T76  H4    C4   C5    120.86  3.000
 T76  H4    C4   C3    119.50  3.000
 T76  C5    C4   C3    119.64  3.000
 T76  CL68  C5   C6    119.53  3.000
 T76  CL68  C5   C4    120.06  3.000
 T76  C6    C5   C4    120.41  3.000
 T76  H6    C6   C5    120.22  3.000
 T76  H6    C6   C1    119.23  3.000
 T76  C5    C6   C1    120.55  3.000
 T76  H72   C7   H71   107.24  3.000
 T76  H72   C7   N8    108.38  3.000
 T76  H71   C7   N8    109.97  3.000
 T76  H72   C7   C1    111.84  3.000
 T76  H71   C7   C1    109.45  3.000
 T76  N8    C7   C1    109.91  3.000
 T76  H8    N8   C9    118.13  3.000
 T76  H8    N8   C7    116.41  3.000
 T76  C9    N8   C7    125.05  3.000
 T76  O11   C9   C10   122.07  3.000
 T76  O11   C9   N8    124.28  3.000
 T76  C10   C9   N8    113.58  3.000
 T76  H10   C10  N21   111.00  3.000
 T76  H10   C10  C18   111.08  3.000
 T76  N21   C10  C18   103.43  3.000
 T76  H10   C10  C9    109.32  3.000
 T76  N21   C10  C9    110.18  3.000
 T76  C18   C10  C9    111.75  3.000
 T76  C43   O12  C2    119.42  3.000
 T76  H182  C18  H181  107.51  3.000
 T76  H182  C18  C19   113.72  3.000
 T76  H181  C18  C19   110.48  3.000
 T76  H182  C18  C10   112.74  3.000
 T76  H181  C18  C10   109.01  3.000
 T76  C19   C18  C10   103.31  3.000
 T76  H192  C19  H191  107.86  3.000
 T76  H192  C19  C20   110.13  3.000
 T76  H191  C19  C20   111.89  3.000
 T76  H192  C19  C18   110.55  3.000
 T76  H191  C19  C18   112.90  3.000
 T76  C20   C19  C18   103.50  3.000
 T76  H202  C20  H201  108.43  3.000
 T76  H202  C20  N21   111.38  3.000
 T76  H201  C20  N21   110.52  3.000
 T76  H202  C20  C19   111.52  3.000
 T76  H201  C20  C19   111.28  3.000
 T76  N21   C20  C19   103.69  3.000
 T76  C29   N21  C20   127.64  3.000
 T76  C29   N21  C10   118.75  3.000
 T76  C20   N21  C10   112.64  3.000
 T76  O44   C29  C30   120.40  3.000
 T76  O44   C29  N21   121.43  3.000
 T76  C30   C29  N21   118.17  3.000
 T76  H30   C30  C45   106.28  3.000
 T76  H30   C30  N31   106.61  3.000
 T76  C45   C30  N31   112.81  3.000
 T76  H30   C30  C29   110.18  3.000
 T76  C45   C30  C29   112.99  3.000
 T76  N31   C30  C29   107.79  3.000
 T76  H31   N31  C32   117.29  3.000
 T76  H31   N31  C30   117.37  3.000
 T76  C32   N31  C30   121.66  3.000
 T76  C34   C32  O33   121.72  3.000
 T76  C34   C32  N31   115.09  3.000
 T76  O33   C32  N31   123.16  3.000
 T76  H342  C34  H341  107.54  3.000
 T76  H342  C34  C35   108.17  3.000
 T76  H341  C34  C35   109.99  3.000
 T76  H342  C34  C32   108.92  3.000
 T76  H341  C34  C32   111.99  3.000
 T76  C35   C34  C32   110.11  3.000
 T76  H352  C35  H351  106.98  3.000
 T76  H352  C35  N38   107.08  3.000
 T76  H351  C35  N38   109.62  3.000
 T76  H352  C35  C34   109.81  3.000
 T76  H351  C35  C34   108.58  3.000
 T76  N38   C35  C34   114.52  3.000
 T76  H38   N38  C41   119.87  3.000
 T76  H38   N38  C35   118.27  3.000
 T76  C41   N38  C35   121.77  3.000
 T76  C43   C41  O42   117.83  3.000
 T76  C43   C41  N38   118.42  3.000
 T76  O42   C41  N38   123.73  3.000
 T76  H432  C43  H431  107.81  3.000
 T76  H432  C43  C41   105.62  3.000
 T76  H431  C43  C41   108.88  3.000
 T76  H432  C43  O12   111.51  3.000
 T76  H431  C43  O12   110.98  3.000
 T76  C41   C43  O12   111.81  3.000
 T76  H45   C45  C51   107.56  3.000
 T76  H45   C45  C47   107.62  3.000
 T76  C51   C45  C47   110.51  3.000
 T76  H45   C45  C30   105.90  3.000
 T76  C51   C45  C30   109.49  3.000
 T76  C47   C45  C30   115.37  3.000
 T76  H472  C47  H471  106.66  3.000
 T76  H472  C47  C48   108.34  3.000
 T76  H471  C47  C48   109.93  3.000
 T76  H472  C47  C45   109.83  3.000
 T76  H471  C47  C45   110.71  3.000
 T76  C48   C47  C45   111.24  3.000
 T76  H482  C48  H481  106.38  3.000
 T76  H482  C48  C49   110.39  3.000
 T76  H481  C48  C49   109.32  3.000
 T76  H482  C48  C47   109.57  3.000
 T76  H481  C48  C47   109.27  3.000
 T76  C49   C48  C47   111.76  3.000
 T76  H492  C49  H491  106.51  3.000
 T76  H492  C49  C50   109.27  3.000
 T76  H491  C49  C50   110.40  3.000
 T76  H492  C49  C48   109.32  3.000
 T76  H491  C49  C48   110.36  3.000
 T76  C50   C49  C48   110.87  3.000
 T76  H502  C50  H501  106.43  3.000
 T76  H502  C50  C51   109.83  3.000
 T76  H501  C50  C51   109.24  3.000
 T76  H502  C50  C49   110.49  3.000
 T76  H501  C50  C49   109.35  3.000
 T76  C51   C50  C49   111.37  3.000
 T76  H512  C51  H511  106.51  3.000
 T76  H512  C51  C50   109.87  3.000
 T76  H511  C51  C50   109.51  3.000
 T76  H512  C51  C45   109.62  3.000
 T76  H511  C51  C45   109.18  3.000
 T76  C50   C51  C45   111.99  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
 T76  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 T76  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 T76  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 T76  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 T76  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 T76  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 T76  CONST_07  C10   C9   N8   C7   180.00   0.0  0
 T76  CONST_08  C30   C29  N21  C10  180.00   0.0  0
 T76  CONST_09  C30   C29  N21  C20    0.00   0.0  0
 T76  CONST_10  C34   C32  N31  C30  180.00   0.0  0
 T76  CONST_11  C43   C41  N38  C35  180.00   0.0  0
 T76  CONST_12  CL68  C5   C6   C1   180.00   0.0  0
 T76  CONST_13  CL68  C5   C4   C3   180.00   0.0  0
 T76  CONST_14  O11   C9   N8   C7     0.00   0.0  0
 T76  CONST_15  O44   C29  N21  C10    0.00   0.0  0
 T76  CONST_16  O44   C29  N21  C20  180.00   0.0  0
 T76  CONST_17  O33   C32  N31  C30    0.00   0.0  0
 T76  CONST_18  O42   C41  N38  C35    0.00   0.0  0
 T76  CONST_19  H3    C3   C2   C1   180.00   0.0  0
 T76  CONST_20  H6    C6   C1   C2   180.00   0.0  0
 T76  CONST_21  H4    C4   C3   C2   180.00   0.0  0
 T76  CONST_22  H8    N8   C9   C10    0.00   0.0  0
 T76  CONST_23  H31   N31  C32  C34    0.00   0.0  0
 T76  CONST_24  H38   N38  C41  C43    0.00   0.0  0
 T76  Var_01    C9    N8   C7   C1   120.81  30.0  1
 T76  Var_02    N8    C7   C1   C2   -70.45  30.0  1
 T76  Var_03    C41   C43  O12  C2   160.95  30.0  1
 T76  Var_04    C20   C19  C18  C10  -36.82  30.0  1
 T76  Var_05    C19   C20  N21  C10   -9.37  30.0  3
 T76  Var_06    N38   C41  C43  O12   11.81  30.0  1
 T76  Var_07    N21   C20  C19  C18   28.49  30.0  1
 T76  Var_08    C35   C34  C32  N31  103.34  30.0  1
 T76  Var_09    N38   C35  C34  C32  -59.05  30.0  1
 T76  Var_10    C41   N38  C35  C34  -72.76  30.0  1
 T76  Var_11    C49   C48  C47  C45  -55.85  30.0  1
 T76  Var_12    C49   C50  C51  C45   55.32  30.0  1
 T76  Var_13    C50   C49  C48  C47   55.54  30.0  1
 T76  Var_14    C51   C50  C49  C48  -54.97  30.0  1

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
 T76  chir_01  C10  C9   C18  N21  positiv
 T76  chir_02  C30  N31  C29  C45  negativ
 T76  chir_03  C45  C51  C47  C30  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
 T76  plan-1  C1    0.020
 T76  plan-1  C2    0.020
 T76  plan-1  C3    0.020
 T76  plan-1  C4    0.020
 T76  plan-1  C5    0.020
 T76  plan-1  C6    0.020
 T76  plan-1  C7    0.020
 T76  plan-1  O12   0.020
 T76  plan-1  CL68  0.020
 T76  plan-1  H3    0.020
 T76  plan-1  H4    0.020
 T76  plan-1  H6    0.020
 T76  plan-2  C10   0.020
 T76  plan-2  C20   0.020
 T76  plan-2  N21   0.020
 T76  plan-2  C29   0.020
 T76  plan-2  C30   0.020
 T76  plan-2  O44   0.020
 T76  plan-3  C30   0.020
 T76  plan-3  N31   0.020
 T76  plan-3  C32   0.020
 T76  plan-3  O33   0.020
 T76  plan-3  C34   0.020
 T76  plan-3  H31   0.020
 T76  plan-4  C35   0.020
 T76  plan-4  N38   0.020
 T76  plan-4  C41   0.020
 T76  plan-4  O42   0.020
 T76  plan-4  C43   0.020
 T76  plan-4  H38   0.020
 T76  plan-5  C7    0.020
 T76  plan-5  N8    0.020
 T76  plan-5  C9    0.020
 T76  plan-5  C10   0.020
 T76  plan-5  O11   0.020
 T76  plan-5  H8    0.020

