# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:52:37 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2N(CCCc2c1)c3nc(Cl)nc4cccnc34
#
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
 E44  E44  2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine  ligand  38  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E44
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
 E44  C1   C   CR6   0   0.267  -3.3432   0.0913  -1.1232
 E44  C2   C   CR66  0   0.235  -2.7778  -0.6070   0.9143
 E44  C3   C   CR16  0  -0.203  -3.1125  -1.0060   2.2237
 E44  C4   C   CR16  0  -0.309  -2.1391  -1.5497   3.0148
 E44  C5   C   CR16  0  -0.078  -0.8432  -1.7062   2.4872
 E44  C6   C   CR66  0   0.093  -1.4366  -0.7451   0.5127
 E44  C7   C   CR6   0   0.510  -1.1276  -0.3069  -0.8315
 E44  C8   C   CR6   0   0.312   1.2980  -0.1041  -0.5878
 E44  C9   C   CR16  0  -0.249   1.3298   0.7875   0.4780
 E44  C10  C   CR16  0  -0.398   2.4897   1.0052   1.1984
 E44  C11  C   CR6   0   0.388   3.6613   0.3446   0.8286
 E44  C12  C   CH3   0  -0.436   4.9131   1.3282   2.5893
 E44  C13  C   CR16  0  -0.399   3.6409  -0.5002  -0.2754
 E44  C14  C   CR6   0   0.052   2.4763  -0.7305  -0.9972
 E44  C15  C   CH2   0  -0.484   2.5350  -1.5877  -2.2362
 E44  C16  C   CH2   0  -0.452   1.1847  -1.7522  -2.9264
 E44  C17  C   CH2   0  -0.335   0.3407  -0.4972  -2.7729
 E44  N1   N   N     0  -0.431  -3.7498  -0.1583   0.0779
 E44  N2   N   N     0  -0.386  -0.5041  -1.3164   1.2860
 E44  N3   N   NT    0  -0.570   0.1185  -0.2906  -1.3435
 E44  N4   N   N     0  -0.444  -2.1229   0.0493  -1.6305
 E44  CL1  CL  CL    0  -0.108  -4.5677   0.5866  -2.2523
 E44  H1   H   HCR6  0   0.285  -4.1320  -0.8906   2.5679
 E44  H2   H   HCR6  0   0.284  -2.3529  -1.8754   4.0233
 E44  H3   H   HCR6  0   0.273  -0.0702  -2.1730   3.0869
 E44  H4   H   HCR6  0   0.269   0.4369   1.3318   0.7584
 E44  H5   H   HCR6  0   0.279   2.4641   1.7013   2.0250
 E44  H6   H   HCH3  0   0.227   4.6686   2.3649   2.3434
 E44  H7   H   HCH3  0   0.227   4.2509   0.9919   3.3916
 E44  H8   H   HCH3  0   0.259   5.9398   1.2880   2.9450
 E44  H9   H   HCR6  0   0.256   4.5599  -0.9859  -0.5854
 E44  H10  H   HCH2  0   0.255   3.2404  -1.1199  -2.9282
 E44  H11  H   HCH2  0   0.262   2.9586  -2.5641  -1.9919
 E44  H12  H   HCH2  0   0.252   1.3286  -1.9689  -3.9858
 E44  H13  H   HCH2  0   0.241   0.6321  -2.5933  -2.5021
 E44  H14  H   HCH2  0   0.253   0.8462   0.3760  -3.1930
 E44  H15  H   HCH2  0   0.280  -0.6167  -0.6038  -3.2732
 E44  O1   O   O2    0  -0.475   4.8453   0.4836   1.4586

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
 E44  O1   C12  single    1.413  0.020  1.413
 E44  O1   C11  single    1.348  0.020  1.348
 E44  C13  C11  aromatic  1.390  0.020  1.390
 E44  C13  C14  aromatic  1.389  0.020  1.389
 E44  C11  C10  aromatic  1.395  0.020  1.395
 E44  C15  C14  single    1.508  0.020  1.508
 E44  C15  C16  single    1.525  0.020  1.525
 E44  C14  C8   aromatic  1.396  0.020  1.396
 E44  C10  C9   aromatic  1.383  0.020  1.383
 E44  C16  C17  single    1.520  0.020  1.520
 E44  C8   C9   aromatic  1.390  0.020  1.390
 E44  C8   N3   single    1.413  0.020  1.413
 E44  C5   N2   aromatic  1.308  0.020  1.308
 E44  C5   C4   aromatic  1.408  0.020  1.408
 E44  N2   C6   aromatic  1.339  0.020  1.339
 E44  C17  N3   single    1.461  0.020  1.461
 E44  N3   C7   single    1.347  0.020  1.347
 E44  C4   C3   aromatic  1.367  0.020  1.367
 E44  C6   C7   aromatic  1.447  0.020  1.447
 E44  C6   C2   aromatic  1.407  0.020  1.407
 E44  C7   N4   aromatic  1.325  0.020  1.325
 E44  C3   C2   aromatic  1.409  0.020  1.409
 E44  C2   N1   aromatic  1.359  0.020  1.359
 E44  N4   C1   aromatic  1.322  0.020  1.322
 E44  N1   C1   aromatic  1.292  0.020  1.292
 E44  C1   CL1  single    1.738  0.020  1.738
 E44  C3   H1   single    0.930  0.020  1.080
 E44  C4   H2   single    0.930  0.020  1.080
 E44  C5   H3   single    0.930  0.020  1.080
 E44  C9   H4   single    0.930  0.020  1.080
 E44  C10  H5   single    0.930  0.020  1.080
 E44  C12  H6   single    0.970  0.020  1.090
 E44  C12  H7   single    0.970  0.020  1.090
 E44  C12  H8   single    0.970  0.020  1.090
 E44  C13  H9   single    0.930  0.020  1.080
 E44  C15  H10  single    0.970  0.020  1.090
 E44  C15  H11  single    0.970  0.020  1.090
 E44  C16  H12  single    0.970  0.020  1.090
 E44  C16  H13  single    0.970  0.020  1.090
 E44  C17  H14  single    0.970  0.020  1.090
 E44  C17  H15  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
 E44  CL1  C1   N4   114.21  3.000
 E44  CL1  C1   N1   115.92  3.000
 E44  N4   C1   N1   129.85  3.000
 E44  N1   C2   C6   122.60  3.000
 E44  N1   C2   C3   119.71  3.000
 E44  C6   C2   C3   117.64  3.000
 E44  H1   C3   C4   121.94  3.000
 E44  H1   C3   C2   119.29  3.000
 E44  C4   C3   C2   118.76  3.000
 E44  H2   C4   C5   119.88  3.000
 E44  H2   C4   C3   121.25  3.000
 E44  C5   C4   C3   118.86  3.000
 E44  H3   C5   N2   116.85  3.000
 E44  H3   C5   C4   119.80  3.000
 E44  N2   C5   C4   123.35  3.000
 E44  N2   C6   C7   121.11  3.000
 E44  C7   C6   C2   116.04  3.000
 E44  N2   C6   C2   122.74  3.000
 E44  N4   C7   N3   117.53  3.000
 E44  N4   C7   C6   118.75  3.000
 E44  N3   C7   C6   123.65  3.000
 E44  N3   C8   C14  119.24  3.000
 E44  N3   C8   C9   120.92  3.000
 E44  C14  C8   C9   119.57  3.000
 E44  H4   C9   C10  118.54  3.000
 E44  H4   C9   C8   120.15  3.000
 E44  C10  C9   C8   121.31  3.000
 E44  H5   C10  C11  121.84  3.000
 E44  H5   C10  C9   118.68  3.000
 E44  C11  C10  C9   119.47  3.000
 E44  O1   C11  C13  116.52  3.000
 E44  C13  C11  C10  119.07  3.000
 E44  O1   C11  C10  124.40  3.000
 E44  H8   C12  H7   108.70  3.000
 E44  H8   C12  H6   108.66  3.000
 E44  H7   C12  H6   108.74  3.000
 E44  H8   C12  O1   106.56  3.000
 E44  H7   C12  O1   111.98  3.000
 E44  H6   C12  O1   112.09  3.000
 E44  H9   C13  C14  119.17  3.000
 E44  H9   C13  C11  119.12  3.000
 E44  C14  C13  C11  121.70  3.000
 E44  C15  C14  C13  119.24  3.000
 E44  C15  C14  C8   121.94  3.000
 E44  C13  C14  C8   118.74  3.000
 E44  H11  C15  H10  105.89  3.000
 E44  H11  C15  C16  110.38  3.000
 E44  H10  C15  C16  109.32  3.000
 E44  H11  C15  C14  109.86  3.000
 E44  H10  C15  C14  107.58  3.000
 E44  C16  C15  C14  113.50  3.000
 E44  H13  C16  H12  106.92  3.000
 E44  H13  C16  C17  108.40  3.000
 E44  H12  C16  C17  109.59  3.000
 E44  H13  C16  C15  110.80  3.000
 E44  H12  C16  C15  110.13  3.000
 E44  C17  C16  C15  110.90  3.000
 E44  H15  C17  H14  108.01  3.000
 E44  H15  C17  N3   109.31  3.000
 E44  H14  C17  N3   109.47  3.000
 E44  H15  C17  C16  111.23  3.000
 E44  H14  C17  C16  111.35  3.000
 E44  N3   C17  C16  107.46  3.000
 E44  C2   N1   C1   114.26  3.000
 E44  C6   N2   C5   118.49  3.000
 E44  C17  N3   C8   114.51  3.000
 E44  C17  N3   C7   120.71  3.000
 E44  C8   N3   C7   124.77  3.000
 E44  C7   N4   C1   118.06  3.000
 E44  C12  O1   C11  118.53  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
 E44  CONST_01  C6   C7   N4   C1      0.00   0.0  0
 E44  CONST_02  C6   C2   N1   C1      0.00   0.0  0
 E44  CONST_03  C3   C2   N1   C1    180.00   0.0  0
 E44  CONST_04  C5   N2   C6   C2      0.00   0.0  0
 E44  CONST_05  N4   C7   C6   C2      0.00   0.0  0
 E44  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 E44  CONST_07  N4   C1   N1   C2      0.00   0.0  0
 E44  CONST_08  N2   C5   C4   C3      0.00   0.0  0
 E44  CONST_09  N2   C6   C2   C3      0.00   0.0  0
 E44  CONST_10  C7   C6   C2   C3    180.00   0.0  0
 E44  CONST_11  C6   N2   C5   C4      0.00   0.0  0
 E44  CONST_12  C6   C2   C3   C4      0.00   0.0  0
 E44  CONST_13  N1   C2   C3   C4    180.00   0.0  0
 E44  CONST_14  C7   C6   N2   C5    180.00   0.0  0
 E44  CONST_15  N1   C2   C6   C7      0.00   0.0  0
 E44  CONST_16  N1   C1   N4   C7      0.00   0.0  0
 E44  CONST_17  C11  C13  C14  C8      0.00   0.0  0
 E44  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 E44  CONST_19  C13  C11  C10  C9      0.00   0.0  0
 E44  CONST_20  C13  C14  C8   C9      0.00   0.0  0
 E44  CONST_21  C14  C13  C11  C10     0.00   0.0  0
 E44  CONST_22  C14  C8   C9   C10     0.00   0.0  0
 E44  CONST_23  N2   C6   C2   N1    180.00   0.0  0
 E44  CONST_24  N4   C7   C6   N2    180.00   0.0  0
 E44  CONST_25  N3   C7   N4   C1    180.00   0.0  0
 E44  CONST_26  N3   C7   C6   C2    180.00   0.0  0
 E44  CONST_27  N3   C7   C6   N2      0.00   0.0  0
 E44  CONST_28  CL1  C1   N1   C2    180.00   0.0  0
 E44  CONST_29  CL1  C1   N4   C7    180.00   0.0  0
 E44  CONST_30  O1   C11  C10  C9    180.00   0.0  0
 E44  CONST_31  O1   C11  C13  C14   180.00   0.0  0
 E44  CONST_32  H2   C4   C3   C2    180.00   0.0  0
 E44  CONST_33  H3   C5   C4   C3    180.00   0.0  0
 E44  CONST_34  H1   C3   C4   C5    180.00   0.0  0
 E44  CONST_35  H9   C13  C14  C8    180.00   0.0  0
 E44  CONST_36  H5   C10  C9   C8    180.00   0.0  0
 E44  CONST_37  H4   C9   C10  C11   180.00   0.0  0
 E44  Var_01    C8   N3   C7   C6    -29.59  30.0  2
 E44  Var_02    C14  C8   N3   C7    148.05  30.0  1
 E44  Var_03    C16  C17  N3   C7   -118.29  30.0  1
 E44  Var_04    C16  C15  C14  C8     -3.18  30.0  1
 E44  Var_05    C17  C16  C15  C14    33.28  30.0  1
 E44  Var_06    N3   C17  C16  C15   -61.13  30.0  1
 E44  Var_07    C13  C11  O1   C12  -179.75  30.0  2
 E44  Var_08    H6   C12  O1   C11   -61.90  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
 E44  plan-1  C1   0.020
 E44  plan-1  C2   0.020
 E44  plan-1  C3   0.020
 E44  plan-1  C4   0.020
 E44  plan-1  C5   0.020
 E44  plan-1  C6   0.020
 E44  plan-1  C7   0.020
 E44  plan-1  N1   0.020
 E44  plan-1  N2   0.020
 E44  plan-1  N3   0.020
 E44  plan-1  N4   0.020
 E44  plan-1  CL1  0.020
 E44  plan-1  H1   0.020
 E44  plan-1  H2   0.020
 E44  plan-1  H3   0.020
 E44  plan-2  C8   0.020
 E44  plan-2  C9   0.020
 E44  plan-2  C10  0.020
 E44  plan-2  C11  0.020
 E44  plan-2  C13  0.020
 E44  plan-2  C14  0.020
 E44  plan-2  C15  0.020
 E44  plan-2  N3   0.020
 E44  plan-2  H4   0.020
 E44  plan-2  H5   0.020
 E44  plan-2  H9   0.020
 E44  plan-2  O1   0.020

