# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:34:02 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: N-benzyl-1,2,3,4-tetrahydroacridin-9-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCc2c(C1)nc3ccccc3c2NCc4ccccc4
#
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
 760  760  N-benzyl-1,2,3,4-tetrahydroacridin-9-amine  ligand  42  22  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_760
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
 760  C1    C  CH2   0  -0.500   2.3264  -0.3517   3.3662
 760  C2    C  CH2   0  -0.447   3.5177  -0.6424   2.4665
 760  C3    C  CH2   0  -0.440   3.4969   0.2953   1.2705
 760  C4    C  CH2   0  -0.529   2.2668   0.0068   0.4226
 760  C5    C  CR6   0   0.345  -0.2376   0.1899   0.6124
 760  C6    C  CR16  0  -0.340  -2.7145   0.4341   0.9053
 760  C7    C  CR16  0  -0.255  -3.7978   0.5014   1.7397
 760  C8    C  CR16  0  -0.265  -3.6288   0.3896   3.1341
 760  C9    C  CR16  0  -0.296  -2.3817   0.1982   3.6618
 760  N10   N  N     0  -0.477  -0.0438  -0.0964   3.3937
 760  C11   C  CR6   0   0.166   1.0222  -0.1605   2.6320
 760  C12   C  CR6   0   0.004   0.9909  -0.0092   1.2223
 760  C13   C  CR66  0   0.059  -1.4094   0.2574   1.4228
 760  C14   C  CR66  0   0.156  -1.2454   0.1198   2.8222
 760  N15   N  NH1   0  -0.673  -0.3170   0.3587  -0.7682
 760  C17   C  CH2   0  -0.364  -0.0843  -0.8048  -1.6194
 760  C18   C  CR6   0   0.089   0.0502  -0.3905  -3.0592
 760  C19   C  CR16  0  -0.288   1.0468   0.5033  -3.4487
 760  C20   C  CR16  0  -0.240   1.1771   0.8796  -4.7766
 760  C21   C  CR16  0  -0.268   0.3070   0.3719  -5.7359
 760  C22   C  CR16  0  -0.240  -0.6911  -0.5131  -5.3565
 760  C23   C  CR16  0  -0.317  -0.8176  -0.8892  -4.0237
 760  H12   H  HCH2  0   0.255   2.1924  -1.1404   4.1097
 760  H11   H  HCH2  0   0.250   2.5180   0.5640   3.9356
 760  H22A  H  HCH2  0   0.224   3.4820  -1.6777   2.1134
 760  H21A  H  HCH2  0   0.240   4.4419  -0.5392   3.0378
 760  H32   H  HCH2  0   0.224   3.4843   1.3339   1.6160
 760  H31   H  HCH2  0   0.240   4.3934   0.1767   0.6595
 760  H42   H  HCH2  0   0.262   2.1681   0.7381  -0.3842
 760  H41   H  HCH2  0   0.242   2.4154  -0.9611  -0.0695
 760  H6    H  HCR6  0   0.245  -2.8794   0.5072  -0.1619
 760  H7    H  HCR6  0   0.260  -4.7890   0.6343   1.3270
 760  H8    H  HCR6  0   0.260  -4.4904   0.4481   3.7862
 760  H9    H  HCR6  0   0.255  -2.2350   0.1027   4.7302
 760  H15   H  HNH1  0   0.375  -1.1621   0.8311  -1.0544
 760  H171  H  HCH2  0   0.263   0.8284  -1.3040  -1.2942
 760  H172  H  HCH2  0   0.252  -0.8906  -1.5418  -1.5214
 760  H19   H  HCR6  0   0.257   1.7267   0.9060  -2.7075
 760  H20   H  HCR6  0   0.255   1.9596   1.5696  -5.0659
 760  H21   H  HCR6  0   0.256   0.4077   0.6681  -6.7721
 760  H22   H  HCR6  0   0.255  -1.3768  -0.9091  -6.0944
 760  H23   H  HCR6  0   0.252  -1.6038  -1.5762  -3.7325

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
 760  C1   C2    single    1.521  0.020  1.521
 760  C1   C11   single    1.509  0.020  1.509
 760  C1   H12   single    0.970  0.020  1.090
 760  C1   H11   single    0.970  0.020  1.090
 760  C2   C3    single    1.520  0.020  1.520
 760  C2   H22A  single    0.970  0.020  1.090
 760  C2   H21A  single    0.970  0.020  1.090
 760  C3   C4    single    1.522  0.020  1.522
 760  C3   H32   single    0.970  0.020  1.090
 760  C3   H31   single    0.970  0.020  1.090
 760  C4   C12   single    1.506  0.020  1.506
 760  C4   H42   single    0.970  0.020  1.090
 760  C4   H41   single    0.970  0.020  1.090
 760  C5   C12   aromatic  1.386  0.020  1.386
 760  C5   C13   aromatic  1.426  0.020  1.426
 760  C5   N15   single    1.393  0.020  1.393
 760  C6   C7    aromatic  1.369  0.020  1.369
 760  C6   C13   aromatic  1.415  0.020  1.415
 760  C6   H6    single    0.930  0.020  1.080
 760  C7   C8    aromatic  1.409  0.020  1.409
 760  C7   H7    single    0.930  0.020  1.080
 760  C8   C9    aromatic  1.368  0.020  1.368
 760  C8   H8    single    0.930  0.020  1.080
 760  C9   C14   aromatic  1.415  0.020  1.415
 760  C9   H9    single    0.930  0.020  1.080
 760  N10  C11   aromatic  1.312  0.020  1.312
 760  N10  C14   aromatic  1.348  0.020  1.348
 760  C11  C12   aromatic  1.418  0.020  1.418
 760  C13  C14   aromatic  1.416  0.020  1.416
 760  N15  C17   single    1.460  0.020  1.460
 760  N15  H15   single    0.890  0.020  1.040
 760  C17  C18   single    1.504  0.020  1.504
 760  C17  H171  single    0.970  0.020  1.090
 760  C17  H172  single    0.970  0.020  1.090
 760  C18  C19   aromatic  1.394  0.020  1.394
 760  C18  C23   aromatic  1.390  0.020  1.390
 760  C19  C20   aromatic  1.386  0.020  1.386
 760  C19  H19   single    0.930  0.020  1.080
 760  C20  C21   aromatic  1.391  0.020  1.391
 760  C20  H20   single    0.930  0.020  1.080
 760  C21  C22   aromatic  1.387  0.020  1.387
 760  C21  H21   single    0.930  0.020  1.080
 760  C22  C23   aromatic  1.391  0.020  1.391
 760  C22  H22   single    0.930  0.020  1.080
 760  C23  H23   single    0.930  0.020  1.080

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
 760  H11   C1   H12   105.74  3.000
 760  H11   C1   C11   107.35  3.000
 760  H12   C1   C11   108.47  3.000
 760  H11   C1   C2    109.29  3.000
 760  H12   C1   C2    111.15  3.000
 760  C11   C1   C2    114.42  3.000
 760  H21A  C2   H22A  106.62  3.000
 760  H21A  C2   C3    111.42  3.000
 760  H22A  C2   C3    109.22  3.000
 760  H21A  C2   C1    109.61  3.000
 760  H22A  C2   C1    110.25  3.000
 760  C3    C2   C1    109.68  3.000
 760  H31   C3   H32   106.81  3.000
 760  H31   C3   C4    109.36  3.000
 760  H32   C3   C4    110.27  3.000
 760  H31   C3   C2    111.24  3.000
 760  H32   C3   C2    109.70  3.000
 760  C4    C3   C2    109.43  3.000
 760  H41   C4   H42   105.76  3.000
 760  H41   C4   C12   110.12  3.000
 760  H42   C4   C12   108.81  3.000
 760  H41   C4   C3    107.95  3.000
 760  H42   C4   C3    110.94  3.000
 760  C12   C4   C3    113.02  3.000
 760  N15   C5   C13   120.70  3.000
 760  N15   C5   C12   120.26  3.000
 760  C13   C5   C12   119.01  3.000
 760  H6    C6   C13   120.63  3.000
 760  H6    C6   C7    118.49  3.000
 760  C13   C6   C7    120.87  3.000
 760  H7    C7   C8    119.81  3.000
 760  H7    C7   C6    119.90  3.000
 760  C8    C7   C6    120.29  3.000
 760  H8    C8   C9    120.08  3.000
 760  H8    C8   C7    119.77  3.000
 760  C9    C8   C7    120.15  3.000
 760  H9    C9   C14   118.15  3.000
 760  H9    C9   C8    121.11  3.000
 760  C14   C9   C8    120.74  3.000
 760  C14   N10  C11   119.08  3.000
 760  C12   C11  N10   123.65  3.000
 760  C12   C11  C1    121.08  3.000
 760  N10   C11  C1    115.22  3.000
 760  C11   C12  C5    118.18  3.000
 760  C11   C12  C4    120.69  3.000
 760  C5    C12  C4    121.05  3.000
 760  C14   C13  C6    118.72  3.000
 760  C14   C13  C5    117.51  3.000
 760  C6    C13  C5    123.77  3.000
 760  C13   C14  N10   122.54  3.000
 760  C13   C14  C9    119.22  3.000
 760  N10   C14  C9    118.24  3.000
 760  H15   N15  C17   109.93  3.000
 760  H15   N15  C5    112.66  3.000
 760  C17   N15  C5    118.17  3.000
 760  H172  C17  H171  106.32  3.000
 760  H172  C17  C18   109.66  3.000
 760  H171  C17  C18   109.69  3.000
 760  H172  C17  N15   111.48  3.000
 760  H171  C17  N15   108.93  3.000
 760  C18   C17  N15   110.66  3.000
 760  C23   C18  C19   118.84  3.000
 760  C23   C18  C17   120.63  3.000
 760  C19   C18  C17   120.53  3.000
 760  H19   C19  C20   119.69  3.000
 760  H19   C19  C18   119.72  3.000
 760  C20   C19  C18   120.59  3.000
 760  H20   C20  C21   120.03  3.000
 760  H20   C20  C19   119.80  3.000
 760  C21   C20  C19   120.17  3.000
 760  H21   C21  C22   120.23  3.000
 760  H21   C21  C20   120.14  3.000
 760  C22   C21  C20   119.63  3.000
 760  H22   C22  C23   119.79  3.000
 760  H22   C22  C21   120.20  3.000
 760  C23   C22  C21   120.02  3.000
 760  H23   C23  C22   119.66  3.000
 760  H23   C23  C18   119.59  3.000
 760  C22   C23  C18   120.74  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
 760  CONST_01  N10  C11  C12  C5      0.00   0.0  0
 760  CONST_02  C7   C6   C13  C5    180.00   0.0  0
 760  CONST_03  C9   C14  C13  C5    180.00   0.0  0
 760  CONST_04  N10  C14  C13  C5      0.00   0.0  0
 760  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 760  CONST_06  C12  C5   C13  C6    180.00   0.0  0
 760  CONST_07  C9   C14  C13  C6      0.00   0.0  0
 760  CONST_08  N10  C14  C13  C6    180.00   0.0  0
 760  CONST_09  C14  C13  C6   C7      0.00   0.0  0
 760  CONST_10  C14  C9   C8   C7      0.00   0.0  0
 760  CONST_11  C13  C6   C7   C8      0.00   0.0  0
 760  CONST_12  N10  C14  C9   C8    180.00   0.0  0
 760  CONST_13  C13  C14  C9   C8      0.00   0.0  0
 760  CONST_14  C11  N10  C14  C9    180.00   0.0  0
 760  CONST_15  C13  C14  N10  C11     0.00   0.0  0
 760  CONST_16  C13  C5   C12  C11     0.00   0.0  0
 760  CONST_17  C14  C13  C5   C12     0.00   0.0  0
 760  CONST_18  C14  N10  C11  C12     0.00   0.0  0
 760  CONST_19  C21  C20  C19  C18     0.00   0.0  0
 760  CONST_20  C21  C22  C23  C18     0.00   0.0  0
 760  CONST_21  C22  C23  C18  C19     0.00   0.0  0
 760  CONST_22  C22  C21  C20  C19     0.00   0.0  0
 760  CONST_23  C23  C18  C19  C20     0.00   0.0  0
 760  CONST_24  C23  C22  C21  C20     0.00   0.0  0
 760  CONST_25  N15  C5   C12  C4      0.00   0.0  0
 760  CONST_26  N15  C5   C13  C6      0.00   0.0  0
 760  CONST_27  N15  C5   C12  C11   180.00   0.0  0
 760  CONST_28  N15  C5   C13  C14   180.00   0.0  0
 760  CONST_29  C20  C19  C18  C17   180.00   0.0  0
 760  CONST_30  C22  C23  C18  C17   180.00   0.0  0
 760  CONST_31  H6   C6   C13  C5      0.00   0.0  0
 760  CONST_32  H8   C8   C7   C6    180.00   0.0  0
 760  CONST_33  H9   C9   C8   C7    180.00   0.0  0
 760  CONST_34  H7   C7   C8   C9    180.00   0.0  0
 760  CONST_35  H20  C20  C19  C18   180.00   0.0  0
 760  CONST_36  H22  C22  C23  C18   180.00   0.0  0
 760  CONST_37  H23  C23  C18  C19   180.00   0.0  0
 760  CONST_38  H21  C21  C20  C19   180.00   0.0  0
 760  CONST_39  H19  C19  C20  C21   180.00   0.0  0
 760  Var_01    C4   C3   C2   C1    -64.71  30.0  1
 760  Var_02    N10  C11  C1   C2    170.84  30.0  1
 760  Var_03    C12  C4   C3   C2     51.28  30.0  1
 760  Var_04    C11  C1   C2   C3     44.43  30.0  1
 760  Var_05    C5   C12  C4   C3    158.35  30.0  1
 760  Var_06    C18  C17  N15  C5   -169.20  30.0  3
 760  Var_07    C19  C18  C17  N15    59.16  30.0  2

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
 760  plan-1  C17  0.020
 760  plan-1  C18  0.020
 760  plan-1  C19  0.020
 760  plan-1  C20  0.020
 760  plan-1  C21  0.020
 760  plan-1  C22  0.020
 760  plan-1  C23  0.020
 760  plan-1  H19  0.020
 760  plan-1  H20  0.020
 760  plan-1  H21  0.020
 760  plan-1  H22  0.020
 760  plan-1  H23  0.020
 760  plan-2  C1   0.020
 760  plan-2  C4   0.020
 760  plan-2  C5   0.020
 760  plan-2  C6   0.020
 760  plan-2  C7   0.020
 760  plan-2  C8   0.020
 760  plan-2  C9   0.020
 760  plan-2  N10  0.020
 760  plan-2  C11  0.020
 760  plan-2  C12  0.020
 760  plan-2  C13  0.020
 760  plan-2  C14  0.020
 760  plan-2  N15  0.020
 760  plan-2  H6   0.020
 760  plan-2  H7   0.020
 760  plan-2  H8   0.020
 760  plan-2  H9   0.020
 760  plan-3  C5   0.020
 760  plan-3  N15  0.020
 760  plan-3  C17  0.020
 760  plan-3  H15  0.020

