# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 08:05:25 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-(aminomethyl)phthalazin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC1=NNC(=O)c2ccccc12
#
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
 81X  81X  "4-(aminomethyl)phthalazin-1(2H)-one"
  ligand  22  13  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_81X
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
 81X  N3   N  NR16  0  -0.509  -26.4786  -42.1020  -10.7231
 81X  C5   C  CR6   0   0.163  -28.4869  -42.9918  -10.1964
 81X  C6   C  CH2   0  -0.342  -29.9073  -42.7971   -9.7430
 81X  C8   C  CR66  0   0.116  -27.9731  -44.3269  -10.4314
 81X  C10  C  CR16  0  -0.224  -28.2008  -46.7238  -10.5191
 81X  C13  C  CR66  0  -0.055  -26.6382  -44.4582  -10.8355
 81X  C11  C  CR16  0  -0.245  -26.8687  -46.8451  -10.9215
 81X  C12  C  CR16  0  -0.272  -26.0905  -45.7182  -11.0793
 81X  C2   C  CR6   0   0.509  -25.8164  -43.2590  -11.0015
 81X  C9   C  CR16  0  -0.336  -28.7500  -45.4823  -10.2760
 81X  N4   N  N     0  -0.228  -27.7520  -41.9499  -10.3393
 81X  N7   N  NH2   0  -0.789  -30.2773  -41.4030   -9.6420
 81X  O1   O  O     0  -0.464  -24.6458  -43.2572  -11.3530
 81X  H3   H  HNR6  0   0.418  -25.9692  -41.2338  -10.8145
 81X  H61  H  HCH2  0   0.250  -30.5681  -43.2778  -10.4707
 81X  H62  H  HCH2  0   0.229  -30.0360  -43.3656   -8.8094
 81X  H10  H  HCR6  0   0.273  -28.8080  -47.6109  -10.3966
 81X  H11  H  HCR6  0   0.270  -26.4491  -47.8244  -11.1096
 81X  H12  H  HCR6  0   0.269  -25.0580  -45.8030  -11.3902
 81X  H9   H  HCR6  0   0.269  -29.7832  -45.4115   -9.9642
 81X  H73  H  HNH2  0   0.354  -31.2446  -41.3495   -9.3515
 81X  H72  H  HNH2  0   0.344  -29.7400  -40.9578   -8.9091

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
 81X  O1   C2   double    1.222  0.020  1.222
 81X  C12  C11  aromatic  1.379  0.020  1.379
 81X  C12  C13  aromatic  1.395  0.020  1.395
 81X  C2   C13  single    1.463  0.020  1.463
 81X  C2   N3   single    1.362  0.020  1.362
 81X  C11  C10  aromatic  1.397  0.020  1.397
 81X  C13  C8   aromatic  1.401  0.020  1.401
 81X  N3   N4   single    1.339  0.020  1.339
 81X  C10  C9   aromatic  1.379  0.020  1.379
 81X  C8   C9   aromatic  1.401  0.020  1.401
 81X  C8   C5   single    1.450  0.020  1.450
 81X  N4   C5   double    1.283  0.020  1.283
 81X  C5   C6   single    1.504  0.020  1.504
 81X  N7   C6   single    1.446  0.020  1.446
 81X  N3   H3   single    0.860  0.020  1.020
 81X  C6   H61  single    0.970  0.020  1.090
 81X  C6   H62  single    0.970  0.020  1.090
 81X  C10  H10  single    0.930  0.020  1.080
 81X  C11  H11  single    0.930  0.020  1.080
 81X  C12  H12  single    0.930  0.020  1.080
 81X  C9   H9   single    0.930  0.020  1.080
 81X  N7   H73  single    0.890  0.020  1.040
 81X  N7   H72  single    0.890  0.020  1.040

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
 81X  H3   N3   N4   114.06  3.000
 81X  H3   N3   C2   117.79  3.000
 81X  N4   N3   C2   128.15  3.000
 81X  N4   C5   C8   121.79  3.000
 81X  N4   C5   C6   118.00  3.000
 81X  C8   C5   C6   120.20  3.000
 81X  H62  C6   H61  105.46  3.000
 81X  H62  C6   N7   114.13  3.000
 81X  H61  C6   N7   108.39  3.000
 81X  H62  C6   C5   107.42  3.000
 81X  H61  C6   C5   108.24  3.000
 81X  N7   C6   C5   112.81  3.000
 81X  C9   C8   C13  118.89  3.000
 81X  C9   C8   C5   123.02  3.000
 81X  C13  C8   C5   118.09  3.000
 81X  H10  C10  C9   119.64  3.000
 81X  H10  C10  C11  119.78  3.000
 81X  C9   C10  C11  120.58  3.000
 81X  C2   C13  C12  119.98  3.000
 81X  C2   C13  C8   119.42  3.000
 81X  C12  C13  C8   120.60  3.000
 81X  H11  C11  C12  120.07  3.000
 81X  H11  C11  C10  119.91  3.000
 81X  C12  C11  C10  120.02  3.000
 81X  H12  C12  C11  120.51  3.000
 81X  H12  C12  C13  119.72  3.000
 81X  C11  C12  C13  119.77  3.000
 81X  O1   C2   C13  124.88  3.000
 81X  C13  C2   N3   113.57  3.000
 81X  O1   C2   N3   121.55  3.000
 81X  H9   C9   C10  119.35  3.000
 81X  H9   C9   C8   120.52  3.000
 81X  C10  C9   C8   120.13  3.000
 81X  C5   N4   N3   118.98  3.000
 81X  H72  N7   H73  106.05  3.000
 81X  H72  N7   C6   109.81  3.000
 81X  H73  N7   C6   108.42  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
 81X  CONST_01  C11  C12  C13  C8      0.00   0.0  0
 81X  CONST_02  C11  C10  C9   C8      0.00   0.0  0
 81X  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 81X  CONST_04  C13  C8   C9   C10     0.00   0.0  0
 81X  CONST_05  C9   C10  C11  C12     0.00   0.0  0
 81X  CONST_06  C9   C8   C13  C12     0.00   0.0  0
 81X  CONST_07  N4   N3   C2   C13     0.00   0.0  0
 81X  CONST_08  O1   C2   N3   N4    180.00   0.0  0
 81X  CONST_09  H9   C9   C8   C5      0.00   0.0  0
 81X  CONST_10  H12  C12  C13  C8    180.00   0.0  0
 81X  CONST_11  H10  C10  C9   C8    180.00   0.0  0
 81X  CONST_12  H12  C12  C11  C10   180.00   0.0  0
 81X  CONST_13  H11  C11  C12  C13   180.00   0.0  0
 81X  CONST_14  H9   C9   C8   C13   180.00   0.0  0
 81X  CONST_15  H9   C9   C10  C11   180.00   0.0  0
 81X  CONST_16  H10  C10  C11  C12   180.00   0.0  0
 81X  CONST_17  H12  C12  C13  C2      0.00   0.0  0
 81X  CONST_18  H11  C11  C10  C9    180.00   0.0  0
 81X  CONST_19  H3   N3   C2   C13   180.00   0.0  0
 81X  CONST_20  H3   N3   C2   O1      0.00   0.0  0
 81X  Var_01    C12  C13  C2   N3   -179.68  30.0  1
 81X  Var_02    C8   C13  C2   N3      0.32  30.0  1
 81X  Var_03    C8   C5   N4   N3      0.38  30.0  1
 81X  Var_04    C2   N3   N4   C5      0.20  30.0  1
 81X  Var_05    N4   C5   C8   C13    -0.54  30.0  1
 81X  Var_06    N4   C5   C8   C9    179.63  30.0  1
 81X  Var_07    C6   C5   N4   N3    179.02  30.0  1
 81X  Var_08    C13  C8   C5   C6   -179.15  30.0  1
 81X  Var_09    C9   C8   C5   C6      1.02  30.0  1
 81X  Var_10    O1   C2   C13  C8   -179.74  30.0  1
 81X  Var_11    O1   C2   C13  C12     0.26  30.0  1
 81X  Var_12    H3   N3   N4   C5    179.85  30.0  1
 81X  Var_13    N7   C6   C5   C8   -176.21  30.0  3
 81X  Var_14    N7   C6   C5   N4      5.12  30.0  3
 81X  Var_15    H61  C6   C5   C8    -56.28  30.0  3
 81X  Var_16    H62  C6   C5   C8     57.15  30.0  3
 81X  Var_17    H61  C6   C5   N4    125.06  30.0  3
 81X  Var_18    H62  C6   C5   N4   -121.52  30.0  3
 81X  Var_19    H73  N7   C6   C5    178.90  30.0  3
 81X  Var_20    H72  N7   C6   C5    -65.65  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
 81X  plan-1  N3   0.020
 81X  plan-1  C13  0.020
 81X  plan-1  C2   0.020
 81X  plan-1  N4   0.020
 81X  plan-1  O1   0.020
 81X  plan-1  H3   0.020
 81X  plan-2  C5   0.020
 81X  plan-2  C8   0.020
 81X  plan-2  C10  0.020
 81X  plan-2  C13  0.020
 81X  plan-2  C11  0.020
 81X  plan-2  C12  0.020
 81X  plan-2  C2   0.020
 81X  plan-2  C9   0.020
 81X  plan-2  H10  0.020
 81X  plan-2  H11  0.020
 81X  plan-2  H12  0.020
 81X  plan-2  H9   0.020

