# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 18:13:42 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35
#
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
 30J  30J  6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile  ligand  56  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_30J
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
 30J  C2   C   CR6   0  -0.045  -2.0627   2.7320   0.0441
 30J  C3   C   CR16  0  -0.255  -1.1746   1.6892   0.0666
 30J  C42  C   CR6   0   0.580   4.7994  -0.5869  -0.0631
 30J  C44  C   CR16  0  -0.025   6.7180   0.3939  -0.8669
 30J  C46  C   CR6   0  -0.126   7.5466  -0.5388  -0.2495
 30J  C47  C   CR16  0  -0.120   6.9281  -1.5407   0.5111
 30J  C49  C   CR16  0  -0.402   5.5635  -1.5701   0.6138
 30J  C51  C   CSP   0   0.034   8.9552  -0.4609  -0.3836
 30J  C53  C   CH3   0  -0.681   2.6154   1.6941   0.5041
 30J  C11  C   CR16  0  -0.335  -3.8120   1.3195  -0.7815
 30J  C13  C   CR16  0  -0.182  -3.3835   2.5631  -0.3985
 30J  C18  C   CR6   0   0.128  -5.7023  -1.3923  -0.2690
 30J  C19  C   CR16  0  -0.325  -6.8705  -0.6413  -0.3501
 30J  C21  C   CR16  0  -0.240  -7.7616  -0.5953   0.7153
 30J  C23  C   CR16  0  -0.270  -7.4933  -1.3033   1.8780
 30J  C25  C   CR16  0  -0.238  -6.3312  -2.0604   1.9667
 30J  C27  C   CR16  0  -0.284  -5.4434  -2.1034   0.9015
 30J  C30  C   CH2   0  -0.331   1.3831   0.1678  -1.1148
 30J  CL1  CL  CL    0  -0.104  -1.5585   4.2931   0.5829
 30J  C5   C   CR66  0   0.058  -1.5984   0.4245  -0.3715
 30J  C6   C   CR6   0   0.411  -0.7418  -0.7263  -0.4033
 30J  N7   N   N     0  -0.317  -1.2048  -1.9181  -0.6502
 30J  N8   N   N     0  -0.276  -2.4974  -2.1157  -0.9452
 30J  C9   C   CR6   0   0.210  -3.3288  -1.1209  -1.0466
 30J  C10  C   CR66  0   0.100  -2.9324   0.2212  -0.7555
 30J  N29  N   NT    0  -0.502   0.6093  -0.5826  -0.1273
 30J  C33  C   CH1   0  -0.114   2.7278   0.6028  -0.5552
 30J  N35  N   NT    0  -0.498   3.4450  -0.5649  -0.0420
 30J  C36  C   CH2   0  -0.317   2.6728  -1.4224   0.8398
 30J  C39  C   CH2   0  -0.293   1.3315  -1.7888   0.2321
 30J  N43  N   N     0  -0.473   5.4070   0.3737  -0.7751
 30J  N52  N   NS    0  -0.266  10.1019  -0.3943  -0.4957
 30J  H1   H   HCR6  0   0.304  -0.1703   1.8299   0.4388
 30J  H2   H   HCR6  0   0.281   7.1489   1.1946  -1.4585
 30J  H3   H   HCR6  0   0.287   7.5222  -2.2875   1.0203
 30J  H4   H   HCR6  0   0.284   5.1051  -2.3423   1.2106
 30J  H5   H   HCH3  0   0.234   2.0521   1.3634   1.3777
 30J  H6   H   HCH3  0   0.253   3.6048   2.0047   0.8397
 30J  H7   H   HCH3  0   0.235   2.1173   2.5733   0.0931
 30J  H8   H   HCR6  0   0.271  -4.8384   1.1944  -1.0961
 30J  H9   H   HCR6  0   0.295  -4.0610   3.4053  -0.4190
 30J  H10  H   HCH2  0   0.289  -4.7338  -2.4732  -1.8407
 30J  H11  H   HCH2  0   0.274  -5.0799  -0.8037  -2.2369
 30J  H12  H   HCR6  0   0.254  -7.0894  -0.0855  -1.2548
 30J  H13  H   HCR6  0   0.256  -8.6645  -0.0036   0.6349
 30J  H14  H   HCR6  0   0.256  -8.1845  -1.2671   2.7099
 30J  H15  H   HCR6  0   0.256  -6.1159  -2.6207   2.8677
 30J  H16  H   HCR6  0   0.251  -4.5421  -2.7004   0.9793
 30J  H17  H   HCH2  0   0.257   1.5467  -0.4540  -2.0061
 30J  H18  H   HCH2  0   0.275   0.8410   1.0535  -1.4429
 30J  H19  H   HCH1  0   0.281   3.2958   0.9920  -1.3971
 30J  H20  H   HCH2  0   0.275   3.2011  -2.3540   1.0221
 30J  H21  H   HCH2  0   0.247   2.5221  -0.9398   1.8117
 30J  H22  H   HCH2  0   0.266   0.7649  -2.3529   0.9718
 30J  H23  H   HCH2  0   0.229   1.4865  -2.4440  -0.6349
 30J  C15  C   CH2   0  -0.610  -4.7397  -1.4606  -1.4327

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
 30J  C15  C18  single    1.512  0.020  1.512
 30J  C15  C9   single    1.502  0.020  1.502
 30J  C18  C19  aromatic  1.391  0.020  1.391
 30J  C18  C27  aromatic  1.394  0.020  1.394
 30J  C19  C21  aromatic  1.390  0.020  1.390
 30J  C27  C25  aromatic  1.387  0.020  1.387
 30J  C21  C23  aromatic  1.388  0.020  1.388
 30J  N8   C9   aromatic  1.300  0.020  1.300
 30J  N8   N7   aromatic  1.340  0.020  1.340
 30J  C23  C25  aromatic  1.390  0.020  1.390
 30J  C9   C10  aromatic  1.429  0.020  1.429
 30J  N7   C6   aromatic  1.302  0.020  1.302
 30J  C10  C11  aromatic  1.407  0.020  1.407
 30J  C10  C5   aromatic  1.403  0.020  1.403
 30J  C6   C5   aromatic  1.435  0.020  1.435
 30J  C6   N29  single    1.386  0.020  1.386
 30J  C39  N29  single    1.451  0.020  1.451
 30J  C39  C36  single    1.517  0.020  1.517
 30J  C11  C13  aromatic  1.370  0.020  1.370
 30J  C5   C3   aromatic  1.404  0.020  1.404
 30J  N29  C30  single    1.462  0.020  1.462
 30J  C36  N35  single    1.452  0.020  1.452
 30J  C13  C2   aromatic  1.403  0.020  1.403
 30J  N43  C44  aromatic  1.314  0.020  1.314
 30J  N43  C42  aromatic  1.341  0.020  1.341
 30J  C3   C2   aromatic  1.370  0.020  1.370
 30J  C44  C46  aromatic  1.392  0.020  1.392
 30J  C30  C33  single    1.520  0.020  1.520
 30J  N35  C42  single    1.355  0.020  1.355
 30J  N35  C33  single    1.463  0.020  1.463
 30J  C2   CL1  single    1.727  0.020  1.727
 30J  C42  C49  aromatic  1.417  0.020  1.417
 30J  C33  C53  single    1.525  0.020  1.525
 30J  C46  C51  single    1.417  0.020  1.417
 30J  C46  C47  aromatic  1.402  0.020  1.402
 30J  C51  N52  triple    1.154  0.020  1.154
 30J  C49  C47  aromatic  1.369  0.020  1.369
 30J  C3   H1   single    0.930  0.020  1.080
 30J  C44  H2   single    0.930  0.020  1.080
 30J  C47  H3   single    0.930  0.020  1.080
 30J  C49  H4   single    0.930  0.020  1.080
 30J  C53  H5   single    0.970  0.020  1.090
 30J  C53  H6   single    0.970  0.020  1.090
 30J  C53  H7   single    0.970  0.020  1.090
 30J  C11  H8   single    0.930  0.020  1.080
 30J  C13  H9   single    0.930  0.020  1.080
 30J  C15  H10  single    0.970  0.020  1.090
 30J  C15  H11  single    0.970  0.020  1.090
 30J  C19  H12  single    0.930  0.020  1.080
 30J  C21  H13  single    0.930  0.020  1.080
 30J  C23  H14  single    0.930  0.020  1.080
 30J  C25  H15  single    0.930  0.020  1.080
 30J  C27  H16  single    0.930  0.020  1.080
 30J  C30  H17  single    0.970  0.020  1.090
 30J  C30  H18  single    0.970  0.020  1.090
 30J  C33  H19  single    0.970  0.020  1.090
 30J  C36  H20  single    0.970  0.020  1.090
 30J  C36  H21  single    0.970  0.020  1.090
 30J  C39  H22  single    0.970  0.020  1.090
 30J  C39  H23  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
 30J  CL1  C2   C13  118.82  3.000
 30J  CL1  C2   C3   119.59  3.000
 30J  C13  C2   C3   121.59  3.000
 30J  H1   C3   C5   120.36  3.000
 30J  H1   C3   C2   120.62  3.000
 30J  C5   C3   C2   119.01  3.000
 30J  N43  C42  N35  116.72  3.000
 30J  N35  C42  C49  122.87  3.000
 30J  N43  C42  C49  120.41  3.000
 30J  H2   C44  N43  116.47  3.000
 30J  H2   C44  C46  120.00  3.000
 30J  N43  C44  C46  123.53  3.000
 30J  C51  C46  C47  121.95  3.000
 30J  C47  C46  C44  117.19  3.000
 30J  C51  C46  C44  120.85  3.000
 30J  H3   C47  C49  119.83  3.000
 30J  H3   C47  C46  120.44  3.000
 30J  C49  C47  C46  119.73  3.000
 30J  H4   C49  C47  118.73  3.000
 30J  H4   C49  C42  122.14  3.000
 30J  C47  C49  C42  119.12  3.000
 30J  N52  C51  C46  180.00  3.000
 30J  H7   C53  H6   107.51  3.000
 30J  H7   C53  H5   108.08  3.000
 30J  H6   C53  H5   107.97  3.000
 30J  H7   C53  C33  110.41  3.000
 30J  H6   C53  C33  110.54  3.000
 30J  H5   C53  C33  112.17  3.000
 30J  H8   C11  C10  120.57  3.000
 30J  H8   C11  C13  118.91  3.000
 30J  C10  C11  C13  120.52  3.000
 30J  H9   C13  C11  120.39  3.000
 30J  H9   C13  C2   120.14  3.000
 30J  C11  C13  C2   119.46  3.000
 30J  C27  C18  C19  118.71  3.000
 30J  C27  C18  C15  120.34  3.000
 30J  C19  C18  C15  120.95  3.000
 30J  H12  C19  C21  119.56  3.000
 30J  H12  C19  C18  119.67  3.000
 30J  C21  C19  C18  120.78  3.000
 30J  H13  C21  C23  120.15  3.000
 30J  H13  C21  C19  119.74  3.000
 30J  C23  C21  C19  120.11  3.000
 30J  H14  C23  C25  120.21  3.000
 30J  H14  C23  C21  120.24  3.000
 30J  C25  C23  C21  119.54  3.000
 30J  H15  C25  C27  119.71  3.000
 30J  H15  C25  C23  120.09  3.000
 30J  C27  C25  C23  120.20  3.000
 30J  H16  C27  C25  119.61  3.000
 30J  H16  C27  C18  119.72  3.000
 30J  C25  C27  C18  120.67  3.000
 30J  H18  C30  H17  106.85  3.000
 30J  H18  C30  C33  108.57  3.000
 30J  H17  C30  C33  109.19  3.000
 30J  H18  C30  N29  110.95  3.000
 30J  H17  C30  N29  109.65  3.000
 30J  C33  C30  N29  111.50  3.000
 30J  C10  C5   C6   116.44  3.000
 30J  C6   C5   C3   123.31  3.000
 30J  C10  C5   C3   120.20  3.000
 30J  N29  C6   N7   118.63  3.000
 30J  N29  C6   C5   119.62  3.000
 30J  N7   C6   C5   121.73  3.000
 30J  N8   N7   C6   121.30  3.000
 30J  C9   N8   N7   121.39  3.000
 30J  C10  C9   N8   121.67  3.000
 30J  C10  C9   C15  121.69  3.000
 30J  N8   C9   C15  116.60  3.000
 30J  C9   C10  C5   117.10  3.000
 30J  C5   C10  C11  119.09  3.000
 30J  C9   C10  C11  123.75  3.000
 30J  C39  N29  C6   116.63  3.000
 30J  C39  N29  C30  109.30  3.000
 30J  C6   N29  C30  115.75  3.000
 30J  H19  C33  N35  107.52  3.000
 30J  H19  C33  C30  106.22  3.000
 30J  N35  C33  C30  109.53  3.000
 30J  H19  C33  C53  108.67  3.000
 30J  N35  C33  C53  111.32  3.000
 30J  C30  C33  C53  113.29  3.000
 30J  C36  N35  C33  115.06  3.000
 30J  C33  N35  C42  119.83  3.000
 30J  C36  N35  C42  122.10  3.000
 30J  H21  C36  H20  107.21  3.000
 30J  H21  C36  C39  109.88  3.000
 30J  H20  C36  C39  106.86  3.000
 30J  H21  C36  N35  110.59  3.000
 30J  H20  C36  N35  110.46  3.000
 30J  C39  C36  N35  111.68  3.000
 30J  H23  C39  H22  107.50  3.000
 30J  H23  C39  C36  109.61  3.000
 30J  H22  C39  C36  108.23  3.000
 30J  H23  C39  N29  111.77  3.000
 30J  H22  C39  N29  109.86  3.000
 30J  C36  C39  N29  109.78  3.000
 30J  C44  N43  C42  120.00  3.000
 30J  H11  C15  H10  106.51  3.000
 30J  H11  C15  C9   110.23  3.000
 30J  H10  C15  C9   107.50  3.000
 30J  H11  C15  C18  109.95  3.000
 30J  H10  C15  C18  109.45  3.000
 30J  C9   C15  C18  112.97  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
 30J  CONST_01  C10  C11  C13  C2      0.00   0.0  0
 30J  CONST_02  C10  C5   C3   C2      0.00   0.0  0
 30J  CONST_03  C6   C5   C3   C2    180.00   0.0  0
 30J  CONST_04  C9   C10  C5   C3    180.00   0.0  0
 30J  CONST_05  C11  C10  C5   C3      0.00   0.0  0
 30J  CONST_06  N7   C6   C5   C3    180.00   0.0  0
 30J  CONST_07  C11  C13  C2   C3      0.00   0.0  0
 30J  CONST_08  C46  C44  N43  C42     0.00   0.0  0
 30J  CONST_09  C46  C47  C49  C42     0.00   0.0  0
 30J  CONST_10  C49  C42  N43  C44     0.00   0.0  0
 30J  CONST_11  C49  C47  C46  C44     0.00   0.0  0
 30J  CONST_12  N43  C44  C46  C47     0.00   0.0  0
 30J  CONST_13  N43  C42  C49  C47     0.00   0.0  0
 30J  CONST_14  N8   C9   C10  C11   180.00   0.0  0
 30J  CONST_15  C6   C5   C10  C11   180.00   0.0  0
 30J  CONST_16  C9   C10  C11  C13   180.00   0.0  0
 30J  CONST_17  C5   C10  C11  C13     0.00   0.0  0
 30J  CONST_18  C5   C3   C2   C13     0.00   0.0  0
 30J  CONST_19  C23  C21  C19  C18     0.00   0.0  0
 30J  CONST_20  C23  C25  C27  C18     0.00   0.0  0
 30J  CONST_21  C25  C27  C18  C19     0.00   0.0  0
 30J  CONST_22  C25  C23  C21  C19     0.00   0.0  0
 30J  CONST_23  C27  C18  C19  C21     0.00   0.0  0
 30J  CONST_24  C27  C25  C23  C21     0.00   0.0  0
 30J  CONST_25  N8   C9   C10  C5      0.00   0.0  0
 30J  CONST_26  N8   N7   C6   C5      0.00   0.0  0
 30J  CONST_27  C9   N8   N7   C6      0.00   0.0  0
 30J  CONST_28  C9   C10  C5   C6      0.00   0.0  0
 30J  CONST_29  C10  C9   N8   N7      0.00   0.0  0
 30J  CONST_30  C10  C5   C6   N7      0.00   0.0  0
 30J  CONST_31  N29  C6   C5   C3      0.00   0.0  0
 30J  CONST_32  N35  C42  N43  C44   180.00   0.0  0
 30J  CONST_33  N35  C42  C49  C47   180.00   0.0  0
 30J  CONST_34  N29  C6   N7   N8    180.00   0.0  0
 30J  CONST_35  N29  C6   C5   C10   180.00   0.0  0
 30J  CONST_36  C51  C46  C47  C49   180.00   0.0  0
 30J  CONST_37  N43  C44  C46  C51   180.00   0.0  0
 30J  CONST_38  C15  C9   C10  C11     0.00   0.0  0
 30J  CONST_39  CL1  C2   C13  C11   180.00   0.0  0
 30J  CONST_40  C21  C19  C18  C15   180.00   0.0  0
 30J  CONST_41  C25  C27  C18  C15   180.00   0.0  0
 30J  CONST_42  N7   N8   C9   C15   180.00   0.0  0
 30J  CONST_43  C5   C10  C9   C15   180.00   0.0  0
 30J  CONST_44  C5   C3   C2   CL1   180.00   0.0  0
 30J  CONST_45  H8   C11  C13  C2    180.00   0.0  0
 30J  CONST_46  H9   C13  C2   C3    180.00   0.0  0
 30J  CONST_47  H2   C44  N43  C42   180.00   0.0  0
 30J  CONST_48  H3   C47  C49  C42   180.00   0.0  0
 30J  CONST_49  H4   C49  C47  C46   180.00   0.0  0
 30J  CONST_50  H1   C3   C2   C13   180.00   0.0  0
 30J  CONST_51  H13  C21  C19  C18   180.00   0.0  0
 30J  CONST_52  H15  C25  C27  C18   180.00   0.0  0
 30J  CONST_53  H16  C27  C18  C19   180.00   0.0  0
 30J  CONST_54  H14  C23  C21  C19   180.00   0.0  0
 30J  CONST_55  H12  C19  C21  C23   180.00   0.0  0
 30J  Var_01    C39  C36  N35  C42  -149.36  30.0  1
 30J  Var_02    C36  N35  C42  C49     9.64  30.0  1
 30J  Var_03    N7   C6   N29  C30   114.02  30.0  2
 30J  Var_04    C36  C39  N29  C30    60.81  30.0  1
 30J  Var_05    C33  C30  N29  C6    164.06  30.0  1
 30J  Var_06    N35  C36  C39  N29   -55.00  30.0  1
 30J  Var_07    N8   C9   C15  C18   104.55  30.0  2
 30J  Var_08    C9   C15  C18  C19   127.55  30.0  2

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
 30J  chir_01  C33  C30  N35  C53  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
 30J  plan-1  C18  0.020
 30J  plan-1  C19  0.020
 30J  plan-1  C21  0.020
 30J  plan-1  C23  0.020
 30J  plan-1  C25  0.020
 30J  plan-1  C27  0.020
 30J  plan-1  H12  0.020
 30J  plan-1  H13  0.020
 30J  plan-1  H14  0.020
 30J  plan-1  H15  0.020
 30J  plan-1  H16  0.020
 30J  plan-1  C15  0.020
 30J  plan-2  C42  0.020
 30J  plan-2  C44  0.020
 30J  plan-2  C46  0.020
 30J  plan-2  C47  0.020
 30J  plan-2  C49  0.020
 30J  plan-2  C51  0.020
 30J  plan-2  N35  0.020
 30J  plan-2  N43  0.020
 30J  plan-2  N52  0.020
 30J  plan-2  H2   0.020
 30J  plan-2  H3   0.020
 30J  plan-2  H4   0.020
 30J  plan-3  C2   0.020
 30J  plan-3  C3   0.020
 30J  plan-3  C11  0.020
 30J  plan-3  C13  0.020
 30J  plan-3  CL1  0.020
 30J  plan-3  C5   0.020
 30J  plan-3  C6   0.020
 30J  plan-3  N7   0.020
 30J  plan-3  N8   0.020
 30J  plan-3  C9   0.020
 30J  plan-3  C10  0.020
 30J  plan-3  N29  0.020
 30J  plan-3  H1   0.020
 30J  plan-3  H8   0.020
 30J  plan-3  H9   0.020
 30J  plan-3  C15  0.020

