# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 14:26:33 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 1-methyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-N-[(2-methylpyridin-4-yl)methyl]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NCc6ccnc(C)c6)cc2
#
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
 MH4  MH4  1-methyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-N-[(2-methylpyridin-4-yl)methyl]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide  ligand  72  39  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MH4
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
 MH4  O23   O  O     0  -0.489    5.7231  -2.7976  -0.2685
 MH4  C21   C  C     0   0.522    5.4815  -1.6260  -0.0060
 MH4  N22   N  NH1   0  -0.652    6.4320  -0.6837   0.0764
 MH4  C32   C  CH2   0  -0.308    7.8283  -0.9834  -0.1694
 MH4  C33   C  CR6   0   0.146    8.6387   0.2758  -0.0488
 MH4  C38   C  CR16  0  -0.364    9.0715   0.7399   1.1865
 MH4  C37   C  CR16  0  -0.067    9.7902   1.9239   1.2305
 MH4  N36   N  N     0  -0.428   10.0915   2.6428   0.1571
 MH4  C35   C  CR6   0   0.251    9.6813   2.2083  -1.0336
 MH4  C39   C  CH3   0  -0.716   10.0487   3.0379  -2.2255
 MH4  C34   C  CR16  0  -0.380    8.9507   1.0310  -1.1708
 MH4  C20   C  CR5   0   0.088    4.0999  -1.1602   0.2322
 MH4  C16   C  CR56  0  -0.134    2.9189  -1.9133   0.1997
 MH4  C8    C  C     0  -0.515    2.5926  -3.3403  -0.0917
 MH4  N19   N  N     0  -0.282    3.8395   0.1153   0.5070
 MH4  N18   N  NR5   0  -0.344    2.5365   0.2141   0.6364
 MH4  C24   C  CH3   0  -0.517    1.9336   1.4975   0.9310
 MH4  C17   C  CR56  0   0.412    1.9312  -0.9835   0.4583
 MH4  C10   C  CR66  0   0.264    0.5194  -1.3097   0.4309
 MH4  N15   N  N     0  -0.489   -0.3957  -0.3620   0.3580
 MH4  C14   C  CR6   0   0.599   -1.6708  -0.7601   0.2686
 MH4  N13   N  N     0  -0.467   -2.0793  -2.0225   0.2217
 MH4  C12   C  CR16  0  -0.039   -1.1370  -2.9561   0.3069
 MH4  C11   C  CR66  0  -0.036    0.2090  -2.6785   0.4277
 MH4  C9    C  C     0  -0.521    1.2802  -3.7177   0.6012
 MH4  N1    N  NH1   0  -0.773   -2.5712   0.2556   0.2218
 MH4  C2    C  CR6   0   0.335   -3.9610   0.2456   0.0982
 MH4  C7    C  CR16  0  -0.340   -4.6275   1.4496   0.3534
 MH4  C6    C  CR16  0  -0.312   -5.9954   1.5596   0.2184
 MH4  C5    C  CR6   0   0.341   -6.7826   0.4643  -0.1650
 MH4  C4    C  CR16  0  -0.346   -6.1112  -0.7347  -0.4071
 MH4  C3    C  CR16  0  -0.299   -4.7297  -0.8466  -0.2918
 MH4  N25   N  NT    0  -0.514   -8.1654   0.6113  -0.3234
 MH4  C30   C  CH2   0  -0.312   -8.8909  -0.5058  -0.8929
 MH4  C29   C  CH2   0  -0.279  -10.2952  -0.0837  -1.2836
 MH4  N28   N  NT    0  -0.412  -11.0078   0.4641  -0.1495
 MH4  C31   C  CH3   0  -0.518  -12.3728   0.7966  -0.4846
 MH4  C27   C  CH2   0  -0.284  -10.2888   1.6067   0.3725
 MH4  C26   C  CH2   0  -0.306   -8.8867   1.2115   0.7911
 MH4  H22   H  HNH1  0   0.410    6.1610   0.2655   0.2813
 MH4  H321  H  HCH2  0   0.261    8.1855  -1.7290   0.5449
 MH4  H322  H  HCH2  0   0.260    7.9521  -1.4072  -1.1686
 MH4  H38   H  HCR6  0   0.267    8.8630   0.1945   2.0980
 MH4  H34   H  HCR6  0   0.265    8.6343   0.7039  -2.1537
 MH4  H37   H  HCR6  0   0.263   10.1412   2.3080   2.1822
 MH4  H391  H  HCH3  0   0.253   11.1312   3.0566  -2.3617
 MH4  H392  H  HCH3  0   0.245    9.6017   2.6512  -3.1394
 MH4  H393  H  HCH3  0   0.252    9.7226   4.0700  -2.0946
 MH4  H81C  H  H     0   0.255    2.5007  -3.4765  -1.1740
 MH4  H82C  H  H     0   0.264    3.3902  -4.0029   0.2382
 MH4  H91C  H  H     0   0.262    0.9278  -4.6832   0.2357
 MH4  H92C  H  H     0   0.258    1.4747  -3.8435   1.6718
 MH4  H241  H  HCH3  0   0.263    1.4049   1.8823   0.0624
 MH4  H242  H  HCH3  0   0.264    1.2329   1.4047   1.7553
 MH4  H243  H  HCH3  0   0.269    2.7312   2.1804   1.2057
 MH4  H1    H  HNH1  0   0.405   -2.1516   1.1667   0.3280
 MH4  H12   H  HCR6  0   0.267   -1.4820  -3.9853   0.2761
 MH4  H7    H  HCR6  0   0.264   -4.0601   2.3243   0.6508
 MH4  H3    H  HCR6  0   0.275   -4.2664  -1.7980  -0.4967
 MH4  H6    H  HCR6  0   0.261   -6.4510   2.5239   0.4025
 MH4  H4    H  HCR6  0   0.265   -6.6554  -1.6238  -0.6936
 MH4  H301  H  HCH2  0   0.249   -8.3762  -0.8502  -1.7911
 MH4  H302  H  HCH2  0   0.208   -8.9465  -1.3585  -0.1978
 MH4  H261  H  HCH2  0   0.212   -8.9417   0.5139   1.6405
 MH4  H262  H  HCH2  0   0.252   -8.3666   2.1031   1.1363
 MH4  H291  H  HCH2  0   0.192  -10.2363   0.6409  -2.1152
 MH4  H292  H  HCH2  0   0.240  -10.8309  -0.9598  -1.6565
 MH4  H311  H  HCH3  0   0.233  -12.8980  -0.0921  -0.8379
 MH4  H312  H  HCH3  0   0.233  -12.8962   1.1639   0.3994
 MH4  H313  H  HCH3  0   0.192  -12.4540   1.5673  -1.2672
 MH4  H271  H  HCH2  0   0.193  -10.2297   2.4238  -0.3685
 MH4  H272  H  HCH2  0   0.239  -10.8176   1.9981   1.2447

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
 MH4  O23  C21   double    1.225  0.020  1.225
 MH4  C21  N22   single    1.341  0.020  1.341
 MH4  C21  C20   single    1.477  0.020  1.477
 MH4  N22  C32   single    1.449  0.020  1.449
 MH4  C32  C33   single    1.502  0.020  1.502
 MH4  C33  C38   aromatic  1.389  0.020  1.389
 MH4  C33  C34   aromatic  1.388  0.020  1.388
 MH4  C38  C37   aromatic  1.386  0.020  1.386
 MH4  C37  N36   aromatic  1.327  0.020  1.327
 MH4  N36  C35   aromatic  1.332  0.020  1.332
 MH4  C35  C39   single    1.498  0.020  1.498
 MH4  C35  C34   aromatic  1.392  0.020  1.392
 MH4  C20  C16   aromatic  1.401  0.020  1.401
 MH4  C20  N19   aromatic  1.331  0.020  1.331
 MH4  C16  C8    single    1.493  0.020  1.493
 MH4  C16  C17   aromatic  1.381  0.020  1.381
 MH4  C8   C9    single    1.531  0.020  1.531
 MH4  N19  N18   aromatic  1.313  0.020  1.313
 MH4  N18  C24   single    1.448  0.020  1.448
 MH4  N18  C17   aromatic  1.354  0.020  1.354
 MH4  C17  C10   aromatic  1.449  0.020  1.449
 MH4  C10  N15   aromatic  1.319  0.020  1.319
 MH4  C10  C11   aromatic  1.404  0.020  1.404
 MH4  N15  C14   aromatic  1.339  0.020  1.339
 MH4  C14  N13   aromatic  1.328  0.020  1.328
 MH4  C14  N1    single    1.358  0.020  1.358
 MH4  N13  C12   aromatic  1.329  0.020  1.329
 MH4  C12  C11   aromatic  1.380  0.020  1.380
 MH4  C11  C9    single    1.502  0.020  1.502
 MH4  N1   C2    single    1.395  0.020  1.395
 MH4  C2   C7    aromatic  1.400  0.020  1.400
 MH4  C2   C3    aromatic  1.391  0.020  1.391
 MH4  C7   C6    aromatic  1.379  0.020  1.379
 MH4  C6   C5    aromatic  1.402  0.020  1.402
 MH4  C5   C4    aromatic  1.395  0.020  1.395
 MH4  C5   N25   single    1.400  0.020  1.400
 MH4  C4   C3    aromatic  1.391  0.020  1.391
 MH4  N25  C30   single    1.449  0.020  1.449
 MH4  N25  C26   single    1.457  0.020  1.457
 MH4  C30  C29   single    1.517  0.020  1.517
 MH4  C29  N28   single    1.447  0.020  1.447
 MH4  N28  C31   single    1.444  0.020  1.444
 MH4  N28  C27   single    1.447  0.020  1.447
 MH4  C27  C26   single    1.516  0.020  1.516
 MH4  N22  H22   single    0.860  0.020  1.020
 MH4  C32  H321  single    0.970  0.020  1.090
 MH4  C32  H322  single    0.970  0.020  1.090
 MH4  C38  H38   single    0.930  0.020  1.080
 MH4  C34  H34   single    0.930  0.020  1.080
 MH4  C37  H37   single    0.930  0.020  1.080
 MH4  C39  H391  single    0.970  0.020  1.090
 MH4  C39  H392  single    0.970  0.020  1.090
 MH4  C39  H393  single    0.970  0.020  1.090
 MH4  C8   H81C  single    0.970  0.020  1.090
 MH4  C8   H82C  single    0.970  0.020  1.090
 MH4  C9   H91C  single    0.970  0.020  1.090
 MH4  C9   H92C  single    0.970  0.020  1.090
 MH4  C24  H241  single    0.970  0.020  1.090
 MH4  C24  H242  single    0.970  0.020  1.090
 MH4  C24  H243  single    0.970  0.020  1.090
 MH4  N1   H1    single    0.860  0.020  1.020
 MH4  C12  H12   single    0.930  0.020  1.080
 MH4  C7   H7    single    0.930  0.020  1.080
 MH4  C3   H3    single    0.930  0.020  1.080
 MH4  C6   H6    single    0.930  0.020  1.080
 MH4  C4   H4    single    0.930  0.020  1.080
 MH4  C30  H301  single    0.970  0.020  1.090
 MH4  C30  H302  single    0.970  0.020  1.090
 MH4  C26  H261  single    0.970  0.020  1.090
 MH4  C26  H262  single    0.970  0.020  1.090
 MH4  C29  H291  single    0.970  0.020  1.090
 MH4  C29  H292  single    0.970  0.020  1.090
 MH4  C31  H311  single    0.970  0.020  1.090
 MH4  C31  H312  single    0.970  0.020  1.090
 MH4  C31  H313  single    0.970  0.020  1.090
 MH4  C27  H271  single    0.970  0.020  1.090
 MH4  C27  H272  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
 MH4  C20   C21  N22   115.55  3.000
 MH4  C20   C21  O23   121.38  3.000
 MH4  N22   C21  O23   123.07  3.000
 MH4  H22   N22  C32   119.22  3.000
 MH4  H22   N22  C21   118.92  3.000
 MH4  C32   N22  C21   121.82  3.000
 MH4  H322  C32  H321  107.23  3.000
 MH4  H322  C32  C33   109.73  3.000
 MH4  H321  C32  C33   110.07  3.000
 MH4  H322  C32  N22   110.16  3.000
 MH4  H321  C32  N22   110.20  3.000
 MH4  C33   C32  N22   109.44  3.000
 MH4  C34   C33  C38   117.85  3.000
 MH4  C34   C33  C32   120.83  3.000
 MH4  C38   C33  C32   121.31  3.000
 MH4  H38   C38  C37   120.24  3.000
 MH4  H38   C38  C33   121.38  3.000
 MH4  C37   C38  C33   118.38  3.000
 MH4  H37   C37  N36   116.40  3.000
 MH4  H37   C37  C38   119.88  3.000
 MH4  N36   C37  C38   123.72  3.000
 MH4  C35   N36  C37   118.46  3.000
 MH4  C34   C35  C39   121.24  3.000
 MH4  C34   C35  N36   121.69  3.000
 MH4  C39   C35  N36   117.07  3.000
 MH4  H393  C39  H392  108.32  3.000
 MH4  H393  C39  H391  107.19  3.000
 MH4  H392  C39  H391  107.99  3.000
 MH4  H393  C39  C35   110.81  3.000
 MH4  H392  C39  C35   111.76  3.000
 MH4  H391  C39  C35   110.61  3.000
 MH4  H34   C34  C35   119.87  3.000
 MH4  H34   C34  C33   120.24  3.000
 MH4  C35   C34  C33   119.89  3.000
 MH4  N19   C20  C16   110.80  3.000
 MH4  N19   C20  C21   121.24  3.000
 MH4  C16   C20  C21   127.96  3.000
 MH4  C17   C16  C8    121.59  3.000
 MH4  C17   C16  C20   103.69  3.000
 MH4  C8    C16  C20   134.65  3.000
 MH4  H82C  C8   H81C  106.59  3.000
 MH4  H82C  C8   C9    109.93  3.000
 MH4  H81C  C8   C9    110.17  3.000
 MH4  H82C  C8   C16   111.26  3.000
 MH4  H81C  C8   C16   109.29  3.000
 MH4  C9    C8   C16   109.55  3.000
 MH4  N18   N19  C20   106.66  3.000
 MH4  C17   N18  C24   128.65  3.000
 MH4  C17   N18  N19   111.36  3.000
 MH4  C24   N18  N19   119.98  3.000
 MH4  H243  C24  H242  109.63  3.000
 MH4  H243  C24  H241  109.69  3.000
 MH4  H242  C24  H241  108.84  3.000
 MH4  H243  C24  N18   107.65  3.000
 MH4  H242  C24  N18   110.32  3.000
 MH4  H241  C24  N18   110.71  3.000
 MH4  C10   C17  N18   129.59  3.000
 MH4  C10   C17  C16   122.80  3.000
 MH4  N18   C17  C16   107.48  3.000
 MH4  C11   C10  N15   123.16  3.000
 MH4  C11   C10  C17   115.79  3.000
 MH4  N15   C10  C17   120.99  3.000
 MH4  C14   N15  C10   116.79  3.000
 MH4  N1    C14  N13   120.40  3.000
 MH4  N1    C14  N15   114.29  3.000
 MH4  N13   C14  N15   125.32  3.000
 MH4  C12   N13  C14   116.58  3.000
 MH4  H12   C12  C11   120.21  3.000
 MH4  H12   C12  N13   116.02  3.000
 MH4  C11   C12  N13   123.78  3.000
 MH4  C9    C11  C12   124.51  3.000
 MH4  C9    C11  C10   121.11  3.000
 MH4  C12   C11  C10   114.34  3.000
 MH4  H92C  C9   H91C  106.45  3.000
 MH4  H92C  C9   C11   108.60  3.000
 MH4  H91C  C9   C11   110.07  3.000
 MH4  H92C  C9   C8    108.57  3.000
 MH4  H91C  C9   C8    110.08  3.000
 MH4  C11   C9   C8    112.85  3.000
 MH4  H1    N1   C2    115.48  3.000
 MH4  H1    N1   C14   113.33  3.000
 MH4  C2    N1   C14   131.15  3.000
 MH4  C3    C2   C7    117.60  3.000
 MH4  C3    C2   N1    125.50  3.000
 MH4  C7    C2   N1    116.87  3.000
 MH4  H7    C7   C6    118.79  3.000
 MH4  H7    C7   C2    119.66  3.000
 MH4  C6    C7   C2    121.54  3.000
 MH4  H6    C6   C5    120.41  3.000
 MH4  H6    C6   C7    118.16  3.000
 MH4  C5    C6   C7    121.42  3.000
 MH4  N25   C5   C4    123.09  3.000
 MH4  N25   C5   C6    120.24  3.000
 MH4  C4    C5   C6    116.65  3.000
 MH4  H4    C4   C3    117.12  3.000
 MH4  H4    C4   C5    120.69  3.000
 MH4  C3    C4   C5    122.19  3.000
 MH4  H3    C3   C4    118.83  3.000
 MH4  H3    C3   C2    120.57  3.000
 MH4  C4    C3   C2    120.59  3.000
 MH4  C26   N25  C30   111.74  3.000
 MH4  C26   N25  C5    116.48  3.000
 MH4  C30   N25  C5    117.28  3.000
 MH4  H302  C30  H301  107.40  3.000
 MH4  H302  C30  C29   109.34  3.000
 MH4  H301  C30  C29   108.20  3.000
 MH4  H302  C30  N25   111.97  3.000
 MH4  H301  C30  N25   109.32  3.000
 MH4  C29   C30  N25   110.50  3.000
 MH4  H292  C29  H291  107.17  3.000
 MH4  H292  C29  N28   109.24  3.000
 MH4  H291  C29  N28   111.59  3.000
 MH4  H292  C29  C30   108.58  3.000
 MH4  H291  C29  C30   109.09  3.000
 MH4  N28   C29  C30   111.05  3.000
 MH4  C27   N28  C31   111.80  3.000
 MH4  C27   N28  C29   109.68  3.000
 MH4  C31   N28  C29   111.76  3.000
 MH4  H313  C31  H312  107.74  3.000
 MH4  H313  C31  H311  107.72  3.000
 MH4  H312  C31  H311  107.79  3.000
 MH4  H313  C31  N28   113.31  3.000
 MH4  H312  C31  N28   110.06  3.000
 MH4  H311  C31  N28   110.04  3.000
 MH4  H272  C27  H271  107.24  3.000
 MH4  H272  C27  C26   108.71  3.000
 MH4  H271  C27  C26   109.19  3.000
 MH4  H272  C27  N28   109.28  3.000
 MH4  H271  C27  N28   111.62  3.000
 MH4  C26   C27  N28   110.69  3.000
 MH4  H262  C26  H261  107.36  3.000
 MH4  H262  C26  C27   108.42  3.000
 MH4  H261  C26  C27   109.40  3.000
 MH4  H262  C26  N25   110.09  3.000
 MH4  H261  C26  N25   110.73  3.000
 MH4  C27   C26  N25   110.74  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
 MH4  CONST_01  N36   C37  C38  C33     0.00   0.0  0
 MH4  CONST_02  N36   C35  C34  C33     0.00   0.0  0
 MH4  CONST_03  C35   C34  C33  C38     0.00   0.0  0
 MH4  CONST_04  C35   N36  C37  C38     0.00   0.0  0
 MH4  CONST_05  C34   C33  C38  C37     0.00   0.0  0
 MH4  CONST_06  C34   C35  N36  C37     0.00   0.0  0
 MH4  CONST_07  N18   C17  C16  C20     0.00   0.0  0
 MH4  CONST_08  C10   C17  C16  C20   180.00   0.0  0
 MH4  CONST_09  C17   N18  N19  C20     0.00   0.0  0
 MH4  CONST_10  N18   N19  C20  C16     0.00   0.0  0
 MH4  CONST_11  N19   N18  C17  C16     0.00   0.0  0
 MH4  CONST_13  C11   C10  C17  C16     0.00   0.0  0
 MH4  CONST_14  C17   C16  C20  N19     0.00   0.0  0
 MH4  CONST_15  C10   C17  N18  N19   180.00   0.0  0
 MH4  CONST_16  N15   C10  C17  N18     0.00   0.0  0
 MH4  CONST_17  C11   C10  C17  N18   180.00   0.0  0
 MH4  CONST_18  C14   N15  C10  C17   180.00   0.0  0
 MH4  CONST_19  C12   C11  C10  C17   180.00   0.0  0
 MH4  CONST_20  N13   C14  N15  C10     0.00   0.0  0
 MH4  CONST_21  N13   C12  C11  C10     0.00   0.0  0
 MH4  CONST_22  C12   C11  C10  N15     0.00   0.0  0
 MH4  CONST_23  C12   N13  C14  N15     0.00   0.0  0
 MH4  CONST_24  C11   C10  N15  C14     0.00   0.0  0
 MH4  CONST_25  C11   C12  N13  C14     0.00   0.0  0
 MH4  CONST_26  C5    C6   C7   C2      0.00   0.0  0
 MH4  CONST_27  C5    C4   C3   C2      0.00   0.0  0
 MH4  CONST_28  C4    C3   C2   C7      0.00   0.0  0
 MH4  CONST_29  C4    C5   C6   C7      0.00   0.0  0
 MH4  CONST_30  C3    C2   C7   C6      0.00   0.0  0
 MH4  CONST_31  C3    C4   C5   C6      0.00   0.0  0
 MH4  CONST_32  N25   C5   C6   C7    180.00   0.0  0
 MH4  CONST_33  N25   C5   C4   C3    180.00   0.0  0
 MH4  CONST_34  C8    C16  C20  C21     0.00   0.0  0
 MH4  CONST_35  C17   C16  C20  C21   180.00   0.0  0
 MH4  CONST_36  N18   N19  C20  C21   180.00   0.0  0
 MH4  CONST_37  C37   C38  C33  C32   180.00   0.0  0
 MH4  CONST_38  C35   C34  C33  C32   180.00   0.0  0
 MH4  CONST_39  C39   C35  C34  C33   180.00   0.0  0
 MH4  CONST_40  C39   C35  N36  C37   180.00   0.0  0
 MH4  CONST_41  C24   N18  N19  C20   180.00   0.0  0
 MH4  CONST_42  C24   N18  C17  C16   180.00   0.0  0
 MH4  CONST_43  C10   C17  N18  C24     0.00   0.0  0
 MH4  CONST_44  N1    C14  N15  C10   180.00   0.0  0
 MH4  CONST_45  N1    C14  N13  C12   180.00   0.0  0
 MH4  CONST_46  C6    C7   C2   N1    180.00   0.0  0
 MH4  CONST_47  C4    C3   C2   N1    180.00   0.0  0
 MH4  CONST_48  H37   C37  C38  C33   180.00   0.0  0
 MH4  CONST_49  H34   C34  C33  C38   180.00   0.0  0
 MH4  CONST_50  H38   C38  C37  N36   180.00   0.0  0
 MH4  CONST_51  H12   C12  C11  C10   180.00   0.0  0
 MH4  CONST_52  H6    C6   C7   C2    180.00   0.0  0
 MH4  CONST_53  H4    C4   C3   C2    180.00   0.0  0
 MH4  CONST_54  H3    C3   C2   C7    180.00   0.0  0
 MH4  CONST_55  H7    C7   C6   C5    180.00   0.0  0
 MH4  CONST_56  C20   C21  N22  C32   180.00   0.0  0
 MH4  CONST_57  H22   N22  C21  C20     0.00   0.0  0
 MH4  CONST_58  C32   N22  C21  O23     0.00   0.0  0
 MH4  Var_01    C9    C8   C16  C20   155.33  30.0  1
 MH4  Var_02    C11   C9   C8   C16    45.12  30.0  1
 MH4  Var_03    C10   C11  C9   C8    -37.09  30.0  1
 MH4  Var_04    C30   N25  C5   C6    171.87  30.0  2
 MH4  Var_05    C29   C30  N25  C5   -167.30  30.0  1
 MH4  Var_06    C27   C26  N25  C5    166.72  30.0  1
 MH4  Var_07    N28   C29  C30  N25   -56.76  30.0  1
 MH4  Var_08    N28   C27  C26  N25    56.70  30.0  1
 MH4  Var_09    C27   N28  C29  C30    58.89  30.0  1
 MH4  Var_10    C26   C27  N28  C29   -58.76  30.0  1
 MH4  Var_11    C2    N1   C14  N15   178.29  30.0  2
 MH4  Var_12    C7    C2   N1   C14   167.33  30.0  2
 MH4  Var_13    C16   C20  C21  O23    -0.14  30.0  2
 MH4  Var_14    C38   C33  C32  N22    83.39  30.0  2
 MH4  Var_15    H391  C39  C35  N36    64.43  30.0  2
 MH4  Var_16    H241  C24  N18  N19   108.25  30.0  2
 MH4  Var_17    H311  C31  N28  C29    58.80  30.0  3
 MH4  Var_18    C33   C32  N22  C21   178.08  30.0  3

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
 MH4  plan-1  C32  0.020
 MH4  plan-1  C33  0.020
 MH4  plan-1  C38  0.020
 MH4  plan-1  C37  0.020
 MH4  plan-1  N36  0.020
 MH4  plan-1  C35  0.020
 MH4  plan-1  C39  0.020
 MH4  plan-1  C34  0.020
 MH4  plan-1  H38  0.020
 MH4  plan-1  H34  0.020
 MH4  plan-1  H37  0.020
 MH4  plan-2  N1   0.020
 MH4  plan-2  C2   0.020
 MH4  plan-2  C7   0.020
 MH4  plan-2  C6   0.020
 MH4  plan-2  C5   0.020
 MH4  plan-2  C4   0.020
 MH4  plan-2  C3   0.020
 MH4  plan-2  N25  0.020
 MH4  plan-2  H7   0.020
 MH4  plan-2  H3   0.020
 MH4  plan-2  H6   0.020
 MH4  plan-2  H4   0.020
 MH4  plan-3  C21  0.020
 MH4  plan-3  C20  0.020
 MH4  plan-3  C16  0.020
 MH4  plan-3  C8   0.020
 MH4  plan-3  N19  0.020
 MH4  plan-3  N18  0.020
 MH4  plan-3  C24  0.020
 MH4  plan-3  C17  0.020
 MH4  plan-3  C10  0.020
 MH4  plan-4  C17  0.020
 MH4  plan-4  C10  0.020
 MH4  plan-4  N15  0.020
 MH4  plan-4  C14  0.020
 MH4  plan-4  N13  0.020
 MH4  plan-4  C12  0.020
 MH4  plan-4  C11  0.020
 MH4  plan-4  C9   0.020
 MH4  plan-4  N1   0.020
 MH4  plan-4  H12  0.020
 MH4  plan-5  O23  0.020
 MH4  plan-5  C21  0.020
 MH4  plan-5  N22  0.020
 MH4  plan-5  C32  0.020
 MH4  plan-5  C20  0.020
 MH4  plan-5  H22  0.020

