# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 19:00:24 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3
#
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
 I0D  I0D  4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one  ligand  38  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I0D
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
 I0D  C13  C   CR6   0   0.034  -3.1610  -1.0519  -0.4830
 I0D  C17  C   CR16  0  -0.300  -2.9400  -2.2526  -1.1525
 I0D  C21  C   CR16  0  -0.302  -0.6120  -1.7222  -1.3845
 I0D  C26  C   CR6   0   0.468   1.4881   0.0718  -0.0885
 I0D  N05  N   NT    0  -0.418  -4.7036   0.6834   0.3129
 I0D  C06  C   CH2   0  -0.293  -3.6657   1.1035   1.2322
 I0D  C09  C   CH2   0  -0.511  -2.3185   1.0895   0.5305
 I0D  C12  C   CR6   0   0.032  -2.0971  -0.1898  -0.2275
 I0D  C14  C   CH2   0  -0.305  -4.5505  -0.7161  -0.0123
 I0D  C19  C   CR16  0  -0.260  -1.6726  -2.5902  -1.5949
 I0D  C23  C   CR6   0   0.266  -0.8224  -0.5349  -0.6936
 I0D  N24  N   NH1   0  -0.781   0.2341   0.3735  -0.4892
 I0D  C27  C   CR16  0  -0.149   1.7988  -1.1856   0.5279
 I0D  N29  N   N     0  -0.186   2.9779  -1.4996   0.9392
 I0D  N30  N   NR6   0  -0.339   3.9732  -0.6454   0.8024
 I0D  C31  C   CH3   0  -0.511   5.2745  -1.0810   1.2810
 I0D  C35  C   CR6   0   0.603   3.8589   0.6236   0.2618
 I0D  O36  O   O     0  -0.491   4.8322   1.3621   0.1862
 I0D  C37  C   CR6   0  -0.310   2.5382   0.9502  -0.1861
 I0D  CL3  CL  CL    0  -0.085   2.3257   2.5123  -0.8727
 I0D  H1   H   HCR6  0   0.250  -3.7723  -2.9216  -1.3384
 I0D  H2   H   HCR6  0   0.278   0.3706  -1.9619  -1.7713
 I0D  H3   H   HCH3  0   0.237  -6.1454   2.0165   1.0202
 I0D  H4   H   HCH3  0   0.234  -6.7764   0.6685   0.0745
 I0D  H5   H   HCH3  0   0.194  -6.2620   0.4039   1.7462
 I0D  H7   H   HCH2  0   0.244  -3.8835   2.1160   1.5768
 I0D  H8   H   HCH2  0   0.202  -3.6322   0.4617   2.1298
 I0D  H9   H   HCH2  0   0.252  -2.2636   1.9428  -0.1543
 I0D  H10  H   HCH2  0   0.252  -1.5222   1.2325   1.2650
 I0D  H11  H   HCH2  0   0.253  -5.2678  -0.9795  -0.7950
 I0D  H12  H   HCH2  0   0.214  -4.7951  -1.3616   0.8520
 I0D  H13  H   HCR6  0   0.260  -1.5097  -3.5166  -2.1297
 I0D  H14  H   HNH1  0   0.405   0.0623   1.3328  -0.7529
 I0D  H15  H   HCR6  0   0.305   1.0322  -1.9296   0.6904
 I0D  H16  H   HCH3  0   0.265   5.1708  -2.0993   1.6395
 I0D  H17  H   HCH3  0   0.258   6.0081  -1.0546   0.4779
 I0D  H18  H   HCH3  0   0.258   5.6209  -0.4462   2.0947
 I0D  C01  C   CH3   0  -0.521  -6.0300   0.9509   0.8189

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
 I0D  C01  N05  single    1.445  0.020  1.445
 I0D  C14  N05  single    1.445  0.020  1.445
 I0D  C14  C13  single    1.505  0.020  1.505
 I0D  N05  C06  single    1.449  0.020  1.449
 I0D  C06  C09  single    1.519  0.020  1.519
 I0D  C13  C17  aromatic  1.392  0.020  1.392
 I0D  C13  C12  aromatic  1.393  0.020  1.393
 I0D  C17  C19  aromatic  1.384  0.020  1.384
 I0D  C09  C12  single    1.503  0.020  1.503
 I0D  C12  C23  aromatic  1.400  0.020  1.400
 I0D  C19  C21  aromatic  1.387  0.020  1.387
 I0D  C23  C21  aromatic  1.390  0.020  1.390
 I0D  C23  N24  single    1.408  0.020  1.408
 I0D  C27  N29  double    1.288  0.020  1.288
 I0D  C27  C26  single    1.434  0.020  1.434
 I0D  N29  N30  single    1.319  0.020  1.319
 I0D  N24  C26  single    1.351  0.020  1.351
 I0D  C26  C37  double    1.373  0.020  1.373
 I0D  N30  C31  single    1.453  0.020  1.453
 I0D  N30  C35  single    1.384  0.020  1.384
 I0D  C37  C35  single    1.432  0.020  1.432
 I0D  C37  CL3  single    1.720  0.020  1.720
 I0D  C35  O36  double    1.224  0.020  1.224
 I0D  C17  H1   single    0.930  0.020  1.080
 I0D  C21  H2   single    0.930  0.020  1.080
 I0D  C01  H3   single    0.970  0.020  1.090
 I0D  C01  H4   single    0.970  0.020  1.090
 I0D  C01  H5   single    0.970  0.020  1.090
 I0D  C06  H7   single    0.970  0.020  1.090
 I0D  C06  H8   single    0.970  0.020  1.090
 I0D  C09  H9   single    0.970  0.020  1.090
 I0D  C09  H10  single    0.970  0.020  1.090
 I0D  C14  H11  single    0.970  0.020  1.090
 I0D  C14  H12  single    0.970  0.020  1.090
 I0D  C19  H13  single    0.930  0.020  1.080
 I0D  N24  H14  single    0.860  0.020  1.020
 I0D  C27  H15  single    0.930  0.020  1.080
 I0D  C31  H16  single    0.970  0.020  1.090
 I0D  C31  H17  single    0.970  0.020  1.090
 I0D  C31  H18  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
 I0D  C14  C13  C12  120.64  3.000
 I0D  C12  C13  C17  120.04  3.000
 I0D  C14  C13  C17  119.29  3.000
 I0D  H1   C17  C19  119.85  3.000
 I0D  H1   C17  C13  119.53  3.000
 I0D  C19  C17  C13  120.62  3.000
 I0D  H2   C21  C23  120.28  3.000
 I0D  H2   C21  C19  120.08  3.000
 I0D  C23  C21  C19  119.63  3.000
 I0D  C37  C26  C27  115.21  3.000
 I0D  C37  C26  N24  123.11  3.000
 I0D  C27  C26  N24  121.63  3.000
 I0D  C14  N05  C06  110.35  3.000
 I0D  C06  N05  C01  112.45  3.000
 I0D  C14  N05  C01  110.82  3.000
 I0D  H8   C06  H7   106.78  3.000
 I0D  H8   C06  C09  110.08  3.000
 I0D  H7   C06  C09  109.35  3.000
 I0D  H8   C06  N05  111.67  3.000
 I0D  H7   C06  N05  109.05  3.000
 I0D  C09  C06  N05  109.85  3.000
 I0D  H10  C09  H9   106.36  3.000
 I0D  H10  C09  C12  110.06  3.000
 I0D  H9   C09  C12  109.89  3.000
 I0D  H10  C09  C06  109.54  3.000
 I0D  H9   C09  C06  109.03  3.000
 I0D  C12  C09  C06  111.80  3.000
 I0D  C23  C12  C09  120.77  3.000
 I0D  C23  C12  C13  118.79  3.000
 I0D  C09  C12  C13  120.44  3.000
 I0D  H12  C14  H11  105.88  3.000
 I0D  H12  C14  N05  111.47  3.000
 I0D  H11  C14  N05  108.96  3.000
 I0D  H12  C14  C13  108.56  3.000
 I0D  H11  C14  C13  109.14  3.000
 I0D  N05  C14  C13  112.60  3.000
 I0D  H13  C19  C21  119.73  3.000
 I0D  H13  C19  C17  120.30  3.000
 I0D  C21  C19  C17  119.95  3.000
 I0D  N24  C23  C12  118.40  3.000
 I0D  N24  C23  C21  120.64  3.000
 I0D  C12  C23  C21  120.92  3.000
 I0D  H14  N24  C23  116.57  3.000
 I0D  H14  N24  C26  116.60  3.000
 I0D  C23  N24  C26  126.55  3.000
 I0D  H15  C27  N29  115.70  3.000
 I0D  H15  C27  C26  120.97  3.000
 I0D  N29  C27  C26  123.32  3.000
 I0D  N30  N29  C27  120.00  3.000
 I0D  C35  N30  C31  118.51  3.000
 I0D  C35  N30  N29  124.89  3.000
 I0D  C31  N30  N29  116.58  3.000
 I0D  H18  C31  H17  108.85  3.000
 I0D  H18  C31  H16  109.32  3.000
 I0D  H17  C31  H16  109.35  3.000
 I0D  H18  C31  N30  110.87  3.000
 I0D  H17  C31  N30  110.70  3.000
 I0D  H16  C31  N30  107.73  3.000
 I0D  C37  C35  O36  125.19  3.000
 I0D  O36  C35  N30  120.77  3.000
 I0D  C37  C35  N30  114.04  3.000
 I0D  CL3  C37  C35  116.49  3.000
 I0D  CL3  C37  C26  121.01  3.000
 I0D  C35  C37  C26  122.50  3.000
 I0D  H5   C01  H4   107.56  3.000
 I0D  H5   C01  H3   107.92  3.000
 I0D  H4   C01  H3   107.84  3.000
 I0D  H5   C01  N05  113.35  3.000
 I0D  H4   C01  N05  109.95  3.000
 I0D  H3   C01  N05  110.04  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
 I0D  CONST_01  C21  C19  C17  C13     0.00   0.0  0
 I0D  CONST_02  C21  C23  C12  C13     0.00   0.0  0
 I0D  CONST_03  C23  C12  C13  C17     0.00   0.0  0
 I0D  CONST_04  C23  C21  C19  C17     0.00   0.0  0
 I0D  CONST_05  C19  C17  C13  C12     0.00   0.0  0
 I0D  CONST_06  C19  C21  C23  C12     0.00   0.0  0
 I0D  CONST_07  C37  C35  N30  N29     0.00   0.0  0
 I0D  CONST_08  N24  C23  C12  C13   180.00   0.0  0
 I0D  CONST_09  N24  C23  C12  C09     0.00   0.0  0
 I0D  CONST_10  N24  C23  C21  C19   180.00   0.0  0
 I0D  CONST_14  C37  C26  N24  C23   180.00   0.0  0
 I0D  CONST_15  O36  C35  N30  N29   180.00   0.0  0
 I0D  CONST_16  C37  C35  N30  C31   180.00   0.0  0
 I0D  CONST_17  H13  C19  C17  C13   180.00   0.0  0
 I0D  CONST_18  H2   C21  C19  C17   180.00   0.0  0
 I0D  CONST_19  H1   C17  C19  C21   180.00   0.0  0
 I0D  CONST_20  O36  C35  N30  C31     0.00   0.0  0
 I0D  Var_01    C06  N05  C14  C13   -52.09  30.0  1
 I0D  Var_02    C06  C09  C12  C13    14.49  30.0  1
 I0D  Var_03    N05  C14  C13  C17  -163.56  30.0  1
 I0D  Var_04    C12  C09  C06  N05   -47.75  30.0  1
 I0D  Var_05    C14  N05  C06  C09    68.38  30.0  1
 I0D  Var_06    H3   C01  N05  C06    58.36  30.0  3
 I0D  Var_07    H16  C31  N30  N29     2.46  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
 I0D  plan-1  C26  0.020
 I0D  plan-1  N24  0.020
 I0D  plan-1  C27  0.020
 I0D  plan-1  N29  0.020
 I0D  plan-1  N30  0.020
 I0D  plan-1  C31  0.020
 I0D  plan-1  C35  0.020
 I0D  plan-1  O36  0.020
 I0D  plan-1  C37  0.020
 I0D  plan-1  CL3  0.020
 I0D  plan-1  H15  0.020
 I0D  plan-2  C13  0.020
 I0D  plan-2  C17  0.020
 I0D  plan-2  C21  0.020
 I0D  plan-2  C09  0.020
 I0D  plan-2  C12  0.020
 I0D  plan-2  C14  0.020
 I0D  plan-2  C19  0.020
 I0D  plan-2  C23  0.020
 I0D  plan-2  N24  0.020
 I0D  plan-2  H1   0.020
 I0D  plan-2  H2   0.020
 I0D  plan-2  H13  0.020
 I0D  plan-3  C26  0.020
 I0D  plan-3  C23  0.020
 I0D  plan-3  N24  0.020
 I0D  plan-3  H14  0.020

