# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 02:37:49 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
#
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
 0TX  0TX  (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine  ligand  48  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0TX
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
 0TX  CL    CL  CL    0  -0.124   5.5078   2.3795   0.2588
 0TX  N1    N   N     0  -0.473   3.4002  -1.7730  -1.6836
 0TX  C1    C   CR16  0  -0.090   2.4077  -2.6268  -1.7630
 0TX  C2    C   CR16  0  -0.439   1.2276  -2.5720  -1.0216
 0TX  C3    C   CR6   0   0.478   1.0331  -1.5402  -0.1094
 0TX  C4    C   CR66  0   0.013   2.0965  -0.5757   0.0014
 0TX  C5    C   CR16  0  -0.321   2.0420   0.5360   0.8672
 0TX  C6    C   CR16  0  -0.213   3.0728   1.4336   0.9498
 0TX  C7    C   CR6   0  -0.048   4.2082   1.2394   0.1472
 0TX  C8    C   CR16  0  -0.260   4.3044   0.1818  -0.7114
 0TX  C9    C   CR66  0   0.186   3.2469  -0.7523  -0.8078
 0TX  C10   C   CH1   0  -0.097  -1.1811  -2.3701   0.6485
 0TX  C11   C   CH2   0  -0.443  -2.4553  -1.6593   1.0933
 0TX  C12   C   CH2   0  -0.426  -2.8950  -0.5346   0.1649
 0TX  C13   C   CH2   0  -0.269  -4.2066   0.0892   0.6239
 0TX  N3    N   NT    0  -0.416  -4.6352   1.2042  -0.2065
 0TX  C14   C   CH2   0  -0.287  -6.0755   1.4070  -0.1220
 0TX  C15   C   CH3   0  -0.662  -6.8636   0.4179  -0.9651
 0TX  C16   C   CH2   0  -0.287  -3.9016   2.4208   0.1139
 0TX  C17   C   CH3   0  -0.666  -3.9046   3.4363  -1.0172
 0TX  C18   C   CH3   0  -0.651  -0.8623  -3.5646   1.5430
 0TX  H11   H   HCR6  0   0.256   2.5322  -3.4448  -2.4659
 0TX  H21   H   HCR6  0   0.273   0.4875  -3.3443  -1.1704
 0TX  H51   H   HCR6  0   0.260   1.1772   0.7165   1.4921
 0TX  H61   H   HCR6  0   0.284   3.0127   2.2794   1.6202
 0TX  H81   H   HCR6  0   0.278   5.1777   0.0352  -1.3332
 0TX  HN21  H   HNH1  0   0.398  -0.0981  -0.7344   1.3647
 0TX  H101  H   HCH1  0   0.244  -1.3425  -2.7233  -0.3740
 0TX  H112  H   HCH2  0   0.239  -3.2460  -2.4120   1.1605
 0TX  H111  H   HCH2  0   0.226  -2.3177  -1.2743   2.1110
 0TX  H121  H   HCH2  0   0.220  -2.1098   0.2242   0.1112
 0TX  H122  H   HCH2  0   0.219  -3.0220  -0.9212  -0.8508
 0TX  H132  H   HCH2  0   0.228  -4.9748  -0.6868   0.5918
 0TX  H131  H   HCH2  0   0.191  -4.1251   0.3893   1.6835
 0TX  H142  H   HCH2  0   0.194  -6.4214   1.3719   0.9242
 0TX  H141  H   HCH2  0   0.228  -6.3072   2.4123  -0.4771
 0TX  H151  H   HCH3  0   0.224  -7.9337   0.6042  -0.8672
 0TX  H153  H   HCH3  0   0.220  -6.5984   0.5141  -2.0184
 0TX  H152  H   HCH3  0   0.222  -6.6869  -0.6167  -0.6686
 0TX  H162  H   HCH2  0   0.193  -4.2820   2.8852   1.0393
 0TX  H161  H   HCH2  0   0.227  -2.8639   2.1544   0.3219
 0TX  H171  H   HCH3  0   0.225  -3.3232   4.3147  -0.7346
 0TX  H172  H   HCH3  0   0.220  -3.4602   3.0120  -1.9179
 0TX  H173  H   HCH3  0   0.222  -4.9082   3.7813  -1.2683
 0TX  H182  H   HCH3  0   0.232  -1.6700  -4.2962   1.5073
 0TX  H181  H   HCH3  0   0.237   0.0555  -4.0639   1.2309
 0TX  H183  H   HCH3  0   0.226  -0.7386  -3.2453   2.5790
 0TX  N2    N   NH1   0  -0.690  -0.0873  -1.4143   0.6226

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
 0TX  C18  C10   single    1.526  0.020  1.526
 0TX  C11  C10   single    1.525  0.020  1.525
 0TX  C11  C12   single    1.523  0.020  1.523
 0TX  N2   C10   single    1.453  0.020  1.453
 0TX  N2   C3    single    1.344  0.020  1.344
 0TX  C5   C6    aromatic  1.369  0.020  1.369
 0TX  C5   C4    aromatic  1.410  0.020  1.410
 0TX  C6   C7    aromatic  1.404  0.020  1.404
 0TX  C3   C4    aromatic  1.440  0.020  1.440
 0TX  C3   C2    aromatic  1.391  0.020  1.391
 0TX  C15  C14   single    1.520  0.020  1.520
 0TX  C12  C13   single    1.523  0.020  1.523
 0TX  C4   C9    aromatic  1.418  0.020  1.418
 0TX  C14  N3    single    1.457  0.020  1.457
 0TX  C2   C1    aromatic  1.395  0.020  1.395
 0TX  C7   CL    single    1.732  0.020  1.732
 0TX  C7   C8    aromatic  1.366  0.020  1.366
 0TX  C13  N3    single    1.455  0.020  1.455
 0TX  C9   C8    aromatic  1.414  0.020  1.414
 0TX  C9   N1    aromatic  1.354  0.020  1.354
 0TX  C1   N1    aromatic  1.312  0.020  1.312
 0TX  N3   C16   single    1.456  0.020  1.456
 0TX  C16  C17   single    1.520  0.020  1.520
 0TX  C1   H11   single    0.930  0.020  1.080
 0TX  C2   H21   single    0.930  0.020  1.080
 0TX  C5   H51   single    0.930  0.020  1.080
 0TX  C6   H61   single    0.930  0.020  1.080
 0TX  C8   H81   single    0.930  0.020  1.080
 0TX  N2   HN21  single    0.860  0.020  1.020
 0TX  C10  H101  single    0.970  0.020  1.090
 0TX  C11  H112  single    0.970  0.020  1.090
 0TX  C11  H111  single    0.970  0.020  1.090
 0TX  C12  H121  single    0.970  0.020  1.090
 0TX  C12  H122  single    0.970  0.020  1.090
 0TX  C13  H132  single    0.970  0.020  1.090
 0TX  C13  H131  single    0.970  0.020  1.090
 0TX  C14  H142  single    0.970  0.020  1.090
 0TX  C14  H141  single    0.970  0.020  1.090
 0TX  C15  H151  single    0.970  0.020  1.090
 0TX  C15  H153  single    0.970  0.020  1.090
 0TX  C15  H152  single    0.970  0.020  1.090
 0TX  C16  H162  single    0.970  0.020  1.090
 0TX  C16  H161  single    0.970  0.020  1.090
 0TX  C17  H171  single    0.970  0.020  1.090
 0TX  C17  H172  single    0.970  0.020  1.090
 0TX  C17  H173  single    0.970  0.020  1.090
 0TX  C18  H182  single    0.970  0.020  1.090
 0TX  C18  H181  single    0.970  0.020  1.090
 0TX  C18  H183  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
 0TX  C9    N1   C1    116.38  3.000
 0TX  H11   C1   C2    118.08  3.000
 0TX  H11   C1   N1    116.29  3.000
 0TX  C2    C1   N1    125.63  3.000
 0TX  H21   C2   C3    121.67  3.000
 0TX  H21   C2   C1    118.59  3.000
 0TX  C3    C2   C1    119.74  3.000
 0TX  N2    C3   C4    120.72  3.000
 0TX  C4    C3   C2    116.37  3.000
 0TX  N2    C3   C2    122.90  3.000
 0TX  C9    C4   C5    118.69  3.000
 0TX  C9    C4   C3    118.16  3.000
 0TX  C5    C4   C3    123.15  3.000
 0TX  H51   C5   C6    117.22  3.000
 0TX  H51   C5   C4    121.13  3.000
 0TX  C6    C5   C4    121.65  3.000
 0TX  H61   C6   C7    120.51  3.000
 0TX  H61   C6   C5    120.56  3.000
 0TX  C7    C6   C5    118.92  3.000
 0TX  C8    C7   C6    121.57  3.000
 0TX  C8    C7   CL    119.82  3.000
 0TX  C6    C7   CL    118.61  3.000
 0TX  H81   C8   C9    118.35  3.000
 0TX  H81   C8   C7    121.54  3.000
 0TX  C9    C8   C7    120.11  3.000
 0TX  C8    C9   C4    119.05  3.000
 0TX  C8    C9   N1    117.22  3.000
 0TX  C4    C9   N1    123.72  3.000
 0TX  H101  C10  C18   109.03  3.000
 0TX  H101  C10  C11   107.44  3.000
 0TX  C18   C10  C11   111.61  3.000
 0TX  H101  C10  N2    107.87  3.000
 0TX  C11   C10  N2    109.12  3.000
 0TX  C18   C10  N2    111.60  3.000
 0TX  H111  C11  H112  105.97  3.000
 0TX  H111  C11  C12   110.03  3.000
 0TX  H112  C11  C12   109.69  3.000
 0TX  H111  C11  C10   109.23  3.000
 0TX  H112  C11  C10   107.53  3.000
 0TX  C12   C11  C10   114.05  3.000
 0TX  H122  C12  H121  106.44  3.000
 0TX  H122  C12  C13   108.93  3.000
 0TX  H121  C12  C13   110.43  3.000
 0TX  H122  C12  C11   109.77  3.000
 0TX  H121  C12  C11   109.58  3.000
 0TX  C13   C12  C11   111.55  3.000
 0TX  H131  C13  H132  105.85  3.000
 0TX  H131  C13  N3    111.17  3.000
 0TX  H132  C13  N3    108.69  3.000
 0TX  H131  C13  C12   109.69  3.000
 0TX  H132  C13  C12   107.81  3.000
 0TX  N3    C13  C12   113.30  3.000
 0TX  C16   N3   C14   111.65  3.000
 0TX  C16   N3   C13   111.49  3.000
 0TX  C14   N3   C13   111.40  3.000
 0TX  H141  C14  H142  105.76  3.000
 0TX  H141  C14  C15   108.00  3.000
 0TX  H142  C14  C15   110.06  3.000
 0TX  H141  C14  N3    108.62  3.000
 0TX  H142  C14  N3    111.14  3.000
 0TX  C15   C14  N3    112.95  3.000
 0TX  H152  C15  H153  107.87  3.000
 0TX  H152  C15  H151  107.25  3.000
 0TX  H153  C15  H151  108.08  3.000
 0TX  H152  C15  C14   112.49  3.000
 0TX  H153  C15  C14   110.63  3.000
 0TX  H151  C15  C14   110.36  3.000
 0TX  H161  C16  H162  105.71  3.000
 0TX  H161  C16  C17   107.87  3.000
 0TX  H162  C16  C17   110.01  3.000
 0TX  H161  C16  N3    108.48  3.000
 0TX  H162  C16  N3    111.26  3.000
 0TX  C17   C16  N3    113.17  3.000
 0TX  H173  C17  H172  107.94  3.000
 0TX  H173  C17  H171  107.19  3.000
 0TX  H172  C17  H171  108.07  3.000
 0TX  H173  C17  C16   112.62  3.000
 0TX  H172  C17  C16   110.72  3.000
 0TX  H171  C17  C16   110.14  3.000
 0TX  H183  C18  H181  108.08  3.000
 0TX  H183  C18  H182  108.15  3.000
 0TX  H181  C18  H182  107.88  3.000
 0TX  H183  C18  C10   110.56  3.000
 0TX  H181  C18  C10   111.49  3.000
 0TX  H182  C18  C10   110.56  3.000
 0TX  HN21  N2   C10   115.04  3.000
 0TX  HN21  N2   C3    118.27  3.000
 0TX  C10   N2   C3    125.14  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
 0TX  CONST_01  C5    C4   C9   N1    180.00   0.0  0
 0TX  CONST_02  C3    C4   C9   N1      0.00   0.0  0
 0TX  CONST_03  C7    C8   C9   N1    180.00   0.0  0
 0TX  CONST_04  C3    C2   C1   N1      0.00   0.0  0
 0TX  CONST_05  C4    C3   C2   C1      0.00   0.0  0
 0TX  CONST_06  C4    C9   N1   C1      0.00   0.0  0
 0TX  CONST_07  C8    C9   N1   C1    180.00   0.0  0
 0TX  CONST_08  C5    C4   C3   C2    180.00   0.0  0
 0TX  CONST_09  C9    C4   C3   C2      0.00   0.0  0
 0TX  CONST_10  C9    N1   C1   C2      0.00   0.0  0
 0TX  CONST_11  C6    C5   C4   C3    180.00   0.0  0
 0TX  CONST_12  C8    C9   C4   C3    180.00   0.0  0
 0TX  CONST_13  C7    C6   C5   C4      0.00   0.0  0
 0TX  CONST_14  C7    C8   C9   C4      0.00   0.0  0
 0TX  CONST_15  C8    C7   C6   C5      0.00   0.0  0
 0TX  CONST_16  C8    C9   C4   C5      0.00   0.0  0
 0TX  CONST_17  C9    C4   C5   C6      0.00   0.0  0
 0TX  CONST_18  C9    C8   C7   C6      0.00   0.0  0
 0TX  CONST_19  C5    C6   C7   CL    180.00   0.0  0
 0TX  CONST_20  C9    C8   C7   CL    180.00   0.0  0
 0TX  CONST_21  N2    C3   C2   C1    180.00   0.0  0
 0TX  CONST_22  N2    C3   C4   C5      0.00   0.0  0
 0TX  CONST_23  N2    C3   C4   C9    180.00   0.0  0
 0TX  CONST_24  H81   C8   C9   N1      0.00   0.0  0
 0TX  CONST_25  H21   C2   C1   N1    180.00   0.0  0
 0TX  CONST_26  H51   C5   C4   C3      0.00   0.0  0
 0TX  CONST_27  H11   C1   C2   C3    180.00   0.0  0
 0TX  CONST_28  H61   C6   C5   C4    180.00   0.0  0
 0TX  CONST_29  C10   N2   C3   C2      0.00   0.0  0
 0TX  CONST_30  C10   N2   C3   C4    180.00   0.0  0
 0TX  CONST_31  HN21  N2   C3   C2    180.00   0.0  0
 0TX  Var_01    C13   C12  C11  C10   177.19  30.0  3
 0TX  Var_02    N3    C13  C12  C11   177.69  30.0  3
 0TX  Var_03    C14   N3   C13  C12   156.03  30.0  3
 0TX  Var_04    C15   C14  N3   C13   -78.45  30.0  2
 0TX  Var_05    C17   C16  N3   C13   158.01  30.0  3
 0TX  Var_06    H151  C15  C14  N3    179.72  30.0  3
 0TX  Var_07    H171  C17  C16  N3   -178.63  30.0  3

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
 0TX  chir_01  C10  C18  C11  N2  negativ

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
 0TX  plan-1  CL    0.020
 0TX  plan-1  N1    0.020
 0TX  plan-1  C1    0.020
 0TX  plan-1  C2    0.020
 0TX  plan-1  C3    0.020
 0TX  plan-1  C4    0.020
 0TX  plan-1  C5    0.020
 0TX  plan-1  C6    0.020
 0TX  plan-1  C7    0.020
 0TX  plan-1  C8    0.020
 0TX  plan-1  C9    0.020
 0TX  plan-1  H11   0.020
 0TX  plan-1  H21   0.020
 0TX  plan-1  H51   0.020
 0TX  plan-1  H61   0.020
 0TX  plan-1  H81   0.020
 0TX  plan-1  N2    0.020
 0TX  plan-2  C3    0.020
 0TX  plan-2  C10   0.020
 0TX  plan-2  HN21  0.020
 0TX  plan-2  N2    0.020

