# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 21:53:54 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
#
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
 M94  M94  7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine  ligand  44  23  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M94
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
 M94  C30   C  CH3   0  -0.517  -7.5007  -2.6989   0.7997
 M94  N29   N  NH1   0  -0.593  -6.8478  -2.0428  -0.3144
 M94  C28   C  CH2   0  -0.249  -5.8373  -1.0968   0.1125
 M94  C27   C  CH2   0  -0.530  -5.1741  -0.4286  -1.0888
 M94  C26   C  CR16  0  -0.408  -2.8143   0.1848  -0.5000
 M94  C25   C  CR6   0   0.140  -4.1359   0.5719  -0.6656
 M94  C24   C  CR16  0  -0.331  -4.4928   1.8939  -0.3928
 M94  C23   C  CR16  0  -0.226  -3.5319   2.7970   0.0271
 M94  C22   C  CR16  0  -0.399  -2.2040   2.4142   0.1878
 M94  C21   C  CR6   0   0.405  -1.8446   1.0955  -0.0761
 M94  O12   O  O2    0  -0.473  -0.5906   0.6088   0.0411
 M94  C11   C  CH2   0  -0.267   0.4378   1.4827   0.4808
 M94  C10   C  CR66  0   0.235   3.9380   0.1373  -0.1603
 M94  C09   C  CR16  0  -0.369   2.7481   0.8934  -0.2584
 M94  C08   C  CR6   0   0.099   1.6951   0.6748   0.5946
 M94  C07   C  CR16  0  -0.296   1.7878  -0.3254   1.5866
 M94  C06   C  CR16  0  -0.306   2.9280  -1.0748   1.7031
 M94  C05   C  CR66  0   0.048   4.0191  -0.8600   0.8385
 M94  C04   C  CR16  0  -0.180   5.2267  -1.6010   0.9109
 M94  C03   C  CR16  0  -0.375   6.2363  -1.3350   0.0453
 M94  C02   C  CR6   0   0.440   6.0531  -0.3069  -0.9331
 M94  N02   N  NH2   0  -0.835   7.0718  -0.0131  -1.7776
 M94  N01   N  N     0  -0.506   4.9459   0.3931  -1.0259
 M94  H301  H  HCH3  0   0.221  -8.0588  -1.9665   1.3861
 M94  H302  H  HCH3  0   0.231  -8.2136  -3.4363   0.4302
 M94  H303  H  HCH3  0   0.193  -6.8115  -3.2098   1.4867
 M94  H29   H  HNH1  0   0.342  -6.4089  -2.7466  -0.8959
 M94  H281  H  HCH2  0   0.221  -6.3197  -0.3325   0.7302
 M94  H282  H  HCH2  0   0.195  -5.0608  -1.5577   0.7452
 M94  H271  H  HCH2  0   0.242  -4.7146  -1.1967  -1.7174
 M94  H272  H  HCH2  0   0.244  -5.9428   0.0598  -1.6919
 M94  H24   H  HCR6  0   0.244  -5.5210   2.2127  -0.5164
 M94  H23   H  HCR6  0   0.256  -3.8085   3.8233   0.2323
 M94  H22   H  HCR6  0   0.278  -1.4777   3.1494   0.5071
 M94  H111  H  HCH2  0   0.245   0.5730   2.3076  -0.2258
 M94  H112  H  HCH2  0   0.240   0.1771   1.9146   1.4536
 M94  H09   H  HCR6  0   0.252   2.6869   1.6561  -1.0259
 M94  H07   H  HCR6  0   0.252   0.9575  -0.4931   2.2614
 M94  H06   H  HCR6  0   0.258   3.0040  -1.8410   2.4651
 M94  H04   H  HCR6  0   0.270   5.3344  -2.3774   1.6588
 M94  H03   H  HCR6  0   0.274   7.1677  -1.8851   0.0817
 M94  H021  H  HNH2  0   0.397   7.8116  -0.6831  -1.9008
 M94  H022  H  HNH2  0   0.388   6.8588   0.5480  -2.5855
 M94  H26   H  HCR6  0   0.251  -2.5183  -0.8376  -0.7082

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
 M94  C30  N29   single    1.448  0.020  1.448
 M94  N29  C28   single    1.449  0.020  1.449
 M94  C28  C27   single    1.526  0.020  1.526
 M94  C27  C25   single    1.503  0.020  1.503
 M94  C26  C25   aromatic  1.387  0.020  1.387
 M94  C26  C21   aromatic  1.396  0.020  1.396
 M94  C25  C24   aromatic  1.396  0.020  1.396
 M94  C24  C23   aromatic  1.384  0.020  1.384
 M94  C23  C22   aromatic  1.391  0.020  1.391
 M94  C22  C21   aromatic  1.392  0.020  1.392
 M94  C21  O12   single    1.350  0.020  1.350
 M94  O12  C11   single    1.419  0.020  1.419
 M94  C11  C08   single    1.499  0.020  1.499
 M94  C10  C09   aromatic  1.413  0.020  1.413
 M94  C10  C05   aromatic  1.414  0.020  1.414
 M94  C10  N01   aromatic  1.353  0.020  1.353
 M94  C09  C08   aromatic  1.373  0.020  1.373
 M94  C08  C07   aromatic  1.412  0.020  1.412
 M94  C07  C06   aromatic  1.369  0.020  1.369
 M94  C06  C05   aromatic  1.409  0.020  1.409
 M94  C05  C04   aromatic  1.419  0.020  1.419
 M94  C04  C03   aromatic  1.356  0.020  1.356
 M94  C03  C02   aromatic  1.431  0.020  1.431
 M94  C02  N02   single    1.355  0.020  1.355
 M94  C02  N01   aromatic  1.313  0.020  1.313
 M94  C30  H301  single    0.970  0.020  1.090
 M94  C30  H302  single    0.970  0.020  1.090
 M94  C30  H303  single    0.970  0.020  1.090
 M94  N29  H29   single    0.890  0.020  1.040
 M94  C28  H281  single    0.970  0.020  1.090
 M94  C28  H282  single    0.970  0.020  1.090
 M94  C27  H271  single    0.970  0.020  1.090
 M94  C27  H272  single    0.970  0.020  1.090
 M94  C26  H26   single    0.930  0.020  1.080
 M94  C24  H24   single    0.930  0.020  1.080
 M94  C23  H23   single    0.930  0.020  1.080
 M94  C22  H22   single    0.930  0.020  1.080
 M94  C11  H111  single    0.970  0.020  1.090
 M94  C11  H112  single    0.970  0.020  1.090
 M94  C09  H09   single    0.930  0.020  1.080
 M94  C07  H07   single    0.930  0.020  1.080
 M94  C06  H06   single    0.930  0.020  1.080
 M94  C04  H04   single    0.930  0.020  1.080
 M94  C03  H03   single    0.930  0.020  1.080
 M94  N02  H021  single    0.890  0.020  1.040
 M94  N02  H022  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
 M94  H303  C30  H302  107.91  3.000
 M94  H303  C30  H301  107.26  3.000
 M94  H302  C30  H301  107.55  3.000
 M94  H303  C30  N29   114.12  3.000
 M94  H302  C30  N29   109.90  3.000
 M94  H301  C30  N29   109.86  3.000
 M94  H29   N29  C28   108.70  3.000
 M94  H29   N29  C30   108.79  3.000
 M94  C28   N29  C30   112.56  3.000
 M94  H282  C28  H281  106.16  3.000
 M94  H282  C28  C27   109.19  3.000
 M94  H281  C28  C27   109.26  3.000
 M94  H282  C28  N29   112.79  3.000
 M94  H281  C28  N29   108.35  3.000
 M94  C27   C28  N29   110.92  3.000
 M94  H272  C27  H271  107.00  3.000
 M94  H272  C27  C25   110.13  3.000
 M94  H271  C27  C25   109.83  3.000
 M94  H272  C27  C28   108.94  3.000
 M94  H271  C27  C28   109.11  3.000
 M94  C25   C27  C28   111.72  3.000
 M94  H26   C26  C21   118.92  3.000
 M94  H26   C26  C25   120.01  3.000
 M94  C21   C26  C25   121.07  3.000
 M94  C24   C25  C26   118.97  3.000
 M94  C24   C25  C27   120.59  3.000
 M94  C26   C25  C27   120.41  3.000
 M94  H24   C24  C23   120.09  3.000
 M94  H24   C24  C25   119.93  3.000
 M94  C23   C24  C25   119.98  3.000
 M94  H23   C23  C22   118.87  3.000
 M94  H23   C23  C24   119.92  3.000
 M94  C22   C23  C24   121.21  3.000
 M94  H22   C22  C21   121.77  3.000
 M94  H22   C22  C23   119.21  3.000
 M94  C21   C22  C23   119.03  3.000
 M94  O12   C21  C22   124.39  3.000
 M94  O12   C21  C26   115.87  3.000
 M94  C22   C21  C26   119.74  3.000
 M94  C11   O12  C21   118.55  3.000
 M94  H112  C11  H111  107.78  3.000
 M94  H112  C11  C08   110.16  3.000
 M94  H111  C11  C08   110.58  3.000
 M94  H112  C11  O12   110.20  3.000
 M94  H111  C11  O12   110.70  3.000
 M94  C08   C11  O12   107.43  3.000
 M94  N01   C10  C05   122.86  3.000
 M94  N01   C10  C09   118.80  3.000
 M94  C05   C10  C09   118.34  3.000
 M94  H09   C09  C08   120.58  3.000
 M94  H09   C09  C10   118.25  3.000
 M94  C08   C09  C10   121.17  3.000
 M94  C07   C08  C09   119.94  3.000
 M94  C07   C08  C11   119.36  3.000
 M94  C09   C08  C11   120.70  3.000
 M94  H07   C07  C06   120.04  3.000
 M94  H07   C07  C08   119.81  3.000
 M94  C06   C07  C08   120.14  3.000
 M94  H06   C06  C05   119.03  3.000
 M94  H06   C06  C07   120.35  3.000
 M94  C05   C06  C07   120.62  3.000
 M94  C04   C05  C06   123.26  3.000
 M94  C04   C05  C10   116.96  3.000
 M94  C06   C05  C10   119.78  3.000
 M94  H04   C04  C03   120.47  3.000
 M94  H04   C04  C05   119.61  3.000
 M94  C03   C04  C05   119.91  3.000
 M94  H03   C03  C02   119.89  3.000
 M94  H03   C03  C04   121.30  3.000
 M94  C02   C03  C04   118.81  3.000
 M94  N01   C02  N02   118.30  3.000
 M94  N01   C02  C03   122.63  3.000
 M94  N02   C02  C03   119.04  3.000
 M94  H022  N02  H021  115.39  3.000
 M94  H022  N02  C02   117.51  3.000
 M94  H021  N02  C02   119.00  3.000
 M94  C02   N01  C10   118.82  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
 M94  CONST_01  C23   C24  C25  C26    0.00   0.0  0
 M94  CONST_02  C23   C22  C21  C26    0.00   0.0  0
 M94  CONST_03  C22   C21  C26  C25    0.00   0.0  0
 M94  CONST_04  C22   C23  C24  C25    0.00   0.0  0
 M94  CONST_05  C21   C26  C25  C24    0.00   0.0  0
 M94  CONST_06  C21   C22  C23  C24    0.00   0.0  0
 M94  CONST_07  C07   C08  C09  C10    0.00   0.0  0
 M94  CONST_08  C07   C06  C05  C10    0.00   0.0  0
 M94  CONST_09  C03   C04  C05  C10    0.00   0.0  0
 M94  CONST_10  C03   C02  N01  C10    0.00   0.0  0
 M94  CONST_11  C06   C05  C10  C09    0.00   0.0  0
 M94  CONST_12  C04   C05  C10  C09  180.00   0.0  0
 M94  CONST_13  C02   N01  C10  C09  180.00   0.0  0
 M94  CONST_14  C06   C07  C08  C09    0.00   0.0  0
 M94  CONST_15  C05   C10  C09  C08    0.00   0.0  0
 M94  CONST_16  N01   C10  C09  C08  180.00   0.0  0
 M94  CONST_17  C05   C06  C07  C08    0.00   0.0  0
 M94  CONST_18  C04   C05  C06  C07  180.00   0.0  0
 M94  CONST_19  N01   C10  C05  C06  180.00   0.0  0
 M94  CONST_20  C03   C04  C05  C06  180.00   0.0  0
 M94  CONST_21  C02   N01  C10  C05    0.00   0.0  0
 M94  CONST_22  C02   C03  C04  C05    0.00   0.0  0
 M94  CONST_23  N01   C10  C05  C04    0.00   0.0  0
 M94  CONST_24  N01   C02  C03  C04    0.00   0.0  0
 M94  CONST_25  C21   C26  C25  C27  180.00   0.0  0
 M94  CONST_26  C23   C24  C25  C27  180.00   0.0  0
 M94  CONST_27  O12   C21  C26  C25  180.00   0.0  0
 M94  CONST_28  O12   C21  C22  C23  180.00   0.0  0
 M94  CONST_29  C10   C09  C08  C11  180.00   0.0  0
 M94  CONST_30  C06   C07  C08  C11  180.00   0.0  0
 M94  CONST_31  N02   C02  N01  C10  180.00   0.0  0
 M94  CONST_32  N02   C02  C03  C04  180.00   0.0  0
 M94  CONST_33  H24   C24  C25  C26  180.00   0.0  0
 M94  CONST_34  H22   C22  C21  C26  180.00   0.0  0
 M94  CONST_35  H23   C23  C24  C25  180.00   0.0  0
 M94  CONST_36  H26   C26  C25  C24  180.00   0.0  0
 M94  CONST_37  H06   C06  C05  C10  180.00   0.0  0
 M94  CONST_38  H04   C04  C05  C10  180.00   0.0  0
 M94  CONST_39  H07   C07  C08  C09  180.00   0.0  0
 M94  CONST_40  H09   C09  C08  C07  180.00   0.0  0
 M94  CONST_41  H03   C03  C04  C05  180.00   0.0  0
 M94  CONST_43  H022  N02  C02  C03  180.00   0.0  0
 M94  Var_01    C26   C25  C27  C28   90.75  30.0  2
 M94  Var_02    C08   C11  O12  C21  176.86  30.0  3
 M94  Var_03    C09   C08  C11  O12  112.08  30.0  2
 M94  Var_04    C25   C27  C28  N29  179.17  30.0  3
 M94  Var_05    C27   C28  N29  C30  179.99  30.0  3
 M94  Var_06    H301  C30  N29  C28   64.78  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
 M94  plan-1  C27   0.020
 M94  plan-1  C26   0.020
 M94  plan-1  C25   0.020
 M94  plan-1  C24   0.020
 M94  plan-1  C23   0.020
 M94  plan-1  C22   0.020
 M94  plan-1  C21   0.020
 M94  plan-1  O12   0.020
 M94  plan-1  H24   0.020
 M94  plan-1  H23   0.020
 M94  plan-1  H22   0.020
 M94  plan-1  H26   0.020
 M94  plan-2  C11   0.020
 M94  plan-2  C10   0.020
 M94  plan-2  C09   0.020
 M94  plan-2  C08   0.020
 M94  plan-2  C07   0.020
 M94  plan-2  C06   0.020
 M94  plan-2  C05   0.020
 M94  plan-2  C04   0.020
 M94  plan-2  C03   0.020
 M94  plan-2  C02   0.020
 M94  plan-2  N02   0.020
 M94  plan-2  N01   0.020
 M94  plan-2  H09   0.020
 M94  plan-2  H07   0.020
 M94  plan-2  H06   0.020
 M94  plan-2  H04   0.020
 M94  plan-2  H03   0.020
 M94  plan-3  C02   0.020
 M94  plan-3  N02   0.020
 M94  plan-3  H021  0.020
 M94  plan-3  H022  0.020

