# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:20:46 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1cccc(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
 7M3  7M3  7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine  ligand  44  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7M3
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
 7M3  N02   N  NH2   0  -0.835  -7.1227  -0.1900  -1.3134
 7M3  C02   C  CR6   0   0.441  -6.0065  -0.3670  -0.5662
 7M3  N01   N  N     0  -0.508  -4.9016   0.2336  -0.9451
 7M3  C10   C  CR66  0   0.237  -3.7932   0.1029  -0.1799
 7M3  C03   C  CR16  0  -0.376  -6.0835  -1.1652   0.6189
 7M3  C04   C  CR16  0  -0.179  -4.9741  -1.3036   1.3869
 7M3  C05   C  CR66  0   0.047  -3.7676  -0.6597   1.0099
 7M3  C06   C  CR16  0  -0.306  -2.5761  -0.7500   1.7558
 7M3  C07   C  CR16  0  -0.299  -1.4406  -0.1057   1.3418
 7M3  C08   C  CR6   0   0.091  -1.4529   0.6551   0.1522
 7M3  C09   C  CR16  0  -0.371  -2.6048   0.7486  -0.5885
 7M3  C11   C  CH2   0  -0.254  -0.2181   1.3886  -0.2799
 7M3  O12   O  O2    0  -0.474   0.8541   0.4642  -0.3154
 7M3  C25   C  CR6   0   0.408   2.0939   0.9232  -0.5921
 7M3  C24   C  CR16  0  -0.395   2.3764   2.2369  -0.9621
 7M3  C23   C  CR16  0  -0.227   3.6920   2.5948  -1.2289
 7M3  C22   C  CR16  0  -0.336   4.7188   1.6697  -1.1312
 7M3  C26   C  CR16  0  -0.386   3.1262  -0.0086  -0.4957
 7M3  C21   C  CR6   0   0.098   4.4376   0.3551  -0.7664
 7M3  C27   C  CH2   0  -0.321   5.5395  -0.6705  -0.6959
 7M3  N28   N  NT    0  -0.401   5.4678  -1.5008   0.4890
 7M3  C29   C  CH3   0  -0.520   6.3846  -2.6163   0.3964
 7M3  C30   C  CH3   0  -0.519   5.7019  -0.7371   1.6962
 7M3  H021  H  HNH2  0   0.388  -7.0141   0.1999  -2.2346
 7M3  H022  H  HNH2  0   0.398  -7.8981  -0.8186  -1.1948
 7M3  H03   H  HCR6  0   0.274  -7.0154  -1.6460   0.8871
 7M3  H09   H  HCR6  0   0.250  -2.6251   1.3259  -1.5057
 7M3  H04   H  HCR6  0   0.269  -5.0019  -1.9043   2.2880
 7M3  H06   H  HCR6  0   0.257  -2.5685  -1.3360   2.6674
 7M3  H07   H  HCR6  0   0.251  -0.5340  -0.1784   1.9287
 7M3  H111  H  HCH2  0   0.244  -0.3767   1.8468  -1.2621
 7M3  H112  H  HCH2  0   0.242   0.0029   2.1961   0.4289
 7M3  H24   H  HCR6  0   0.278   1.6005   2.9851  -1.0469
 7M3  H26   H  HCR6  0   0.249   2.8991  -1.0246  -0.1946
 7M3  H23   H  HCR6  0   0.257   3.9121   3.6165  -1.5104
 7M3  H22   H  HCR6  0   0.245   5.7402   1.9670  -1.3348
 7M3  H271  H  HCH2  0   0.252   5.4629  -1.3262  -1.5693
 7M3  H272  H  HCH2  0   0.209   6.5137  -0.1589  -0.7829
 7M3  H291  H  HCH3  0   0.191   7.4400  -2.3074   0.3353
 7M3  H292  H  HCH3  0   0.234   6.2783  -3.2584   1.2716
 7M3  H293  H  HCH3  0   0.233   6.1616  -3.2152  -0.4877
 7M3  H301  H  HCH3  0   0.237   4.9600   0.0550   1.8000
 7M3  H302  H  HCH3  0   0.233   5.6167  -1.3872   2.5681
 7M3  H303  H  HCH3  0   0.192   6.6995  -0.2703   1.7218

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
 7M3  N02  C02   single    1.355  0.020  1.355
 7M3  C02  N01   aromatic  1.313  0.020  1.313
 7M3  C02  C03   aromatic  1.431  0.020  1.431
 7M3  N01  C10   aromatic  1.353  0.020  1.353
 7M3  C10  C05   aromatic  1.414  0.020  1.414
 7M3  C10  C09   aromatic  1.413  0.020  1.413
 7M3  C03  C04   aromatic  1.356  0.020  1.356
 7M3  C04  C05   aromatic  1.419  0.020  1.419
 7M3  C05  C06   aromatic  1.409  0.020  1.409
 7M3  C06  C07   aromatic  1.370  0.020  1.370
 7M3  C07  C08   aromatic  1.412  0.020  1.412
 7M3  C08  C09   aromatic  1.373  0.020  1.373
 7M3  C08  C11   single    1.500  0.020  1.500
 7M3  C11  O12   single    1.416  0.020  1.416
 7M3  O12  C25   single    1.351  0.020  1.351
 7M3  C25  C24   aromatic  1.394  0.020  1.394
 7M3  C25  C26   aromatic  1.394  0.020  1.394
 7M3  C24  C23   aromatic  1.389  0.020  1.389
 7M3  C23  C22   aromatic  1.385  0.020  1.385
 7M3  C22  C21   aromatic  1.393  0.020  1.393
 7M3  C26  C21   aromatic  1.388  0.020  1.388
 7M3  C21  C27   single    1.507  0.020  1.507
 7M3  C27  N28   single    1.449  0.020  1.449
 7M3  N28  C29   single    1.447  0.020  1.447
 7M3  N28  C30   single    1.448  0.020  1.448
 7M3  N02  H021  single    0.890  0.020  1.040
 7M3  N02  H022  single    0.890  0.020  1.040
 7M3  C03  H03   single    0.930  0.020  1.080
 7M3  C09  H09   single    0.930  0.020  1.080
 7M3  C04  H04   single    0.930  0.020  1.080
 7M3  C06  H06   single    0.930  0.020  1.080
 7M3  C07  H07   single    0.930  0.020  1.080
 7M3  C11  H111  single    0.970  0.020  1.090
 7M3  C11  H112  single    0.970  0.020  1.090
 7M3  C24  H24   single    0.930  0.020  1.080
 7M3  C26  H26   single    0.930  0.020  1.080
 7M3  C23  H23   single    0.930  0.020  1.080
 7M3  C22  H22   single    0.930  0.020  1.080
 7M3  C27  H271  single    0.970  0.020  1.090
 7M3  C27  H272  single    0.970  0.020  1.090
 7M3  C29  H291  single    0.970  0.020  1.090
 7M3  C29  H292  single    0.970  0.020  1.090
 7M3  C29  H293  single    0.970  0.020  1.090
 7M3  C30  H301  single    0.970  0.020  1.090
 7M3  C30  H302  single    0.970  0.020  1.090
 7M3  C30  H303  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
 7M3  H022  N02  H021  115.69  3.000
 7M3  H022  N02  C02   119.26  3.000
 7M3  H021  N02  C02   117.82  3.000
 7M3  C03   C02  N01   122.63  3.000
 7M3  C03   C02  N02   119.03  3.000
 7M3  N01   C02  N02   118.31  3.000
 7M3  C10   N01  C02   118.81  3.000
 7M3  C09   C10  C05   118.35  3.000
 7M3  C09   C10  N01   118.77  3.000
 7M3  C05   C10  N01   122.88  3.000
 7M3  H03   C03  C04   121.24  3.000
 7M3  H03   C03  C02   119.96  3.000
 7M3  C04   C03  C02   118.80  3.000
 7M3  H04   C04  C05   119.64  3.000
 7M3  H04   C04  C03   120.43  3.000
 7M3  C05   C04  C03   119.93  3.000
 7M3  C06   C05  C04   123.35  3.000
 7M3  C06   C05  C10   119.71  3.000
 7M3  C04   C05  C10   116.95  3.000
 7M3  H06   C06  C07   120.19  3.000
 7M3  H06   C06  C05   119.07  3.000
 7M3  C07   C06  C05   120.74  3.000
 7M3  H07   C07  C08   120.01  3.000
 7M3  H07   C07  C06   119.93  3.000
 7M3  C08   C07  C06   120.06  3.000
 7M3  C11   C08  C09   120.14  3.000
 7M3  C11   C08  C07   119.94  3.000
 7M3  C09   C08  C07   119.91  3.000
 7M3  H09   C09  C08   120.57  3.000
 7M3  H09   C09  C10   118.19  3.000
 7M3  C08   C09  C10   121.24  3.000
 7M3  H112  C11  H111  107.50  3.000
 7M3  H112  C11  O12   110.13  3.000
 7M3  H111  C11  O12   111.11  3.000
 7M3  H112  C11  C08   109.86  3.000
 7M3  H111  C11  C08   110.10  3.000
 7M3  O12   C11  C08   108.14  3.000
 7M3  C25   O12  C11   118.57  3.000
 7M3  C26   C25  C24   119.89  3.000
 7M3  C26   C25  O12   116.00  3.000
 7M3  C24   C25  O12   124.11  3.000
 7M3  H24   C24  C23   119.09  3.000
 7M3  H24   C24  C25   121.85  3.000
 7M3  C23   C24  C25   119.06  3.000
 7M3  H23   C23  C22   119.86  3.000
 7M3  H23   C23  C24   119.06  3.000
 7M3  C22   C23  C24   121.08  3.000
 7M3  H22   C22  C21   119.91  3.000
 7M3  H22   C22  C23   120.16  3.000
 7M3  C21   C22  C23   119.93  3.000
 7M3  H26   C26  C21   119.87  3.000
 7M3  H26   C26  C25   119.38  3.000
 7M3  C21   C26  C25   120.74  3.000
 7M3  C27   C21  C26   120.24  3.000
 7M3  C27   C21  C22   120.46  3.000
 7M3  C26   C21  C22   119.29  3.000
 7M3  H272  C27  H271  106.05  3.000
 7M3  H272  C27  N28   111.96  3.000
 7M3  H271  C27  N28   107.81  3.000
 7M3  H272  C27  C21   109.04  3.000
 7M3  H271  C27  C21   108.61  3.000
 7M3  N28   C27  C21   113.09  3.000
 7M3  C30   N28  C29   110.96  3.000
 7M3  C30   N28  C27   111.82  3.000
 7M3  C29   N28  C27   110.99  3.000
 7M3  H293  C29  H292  107.89  3.000
 7M3  H293  C29  H291  107.75  3.000
 7M3  H292  C29  H291  107.64  3.000
 7M3  H293  C29  N28   110.22  3.000
 7M3  H292  C29  N28   109.92  3.000
 7M3  H291  C29  N28   113.24  3.000
 7M3  H303  C30  H302  107.74  3.000
 7M3  H303  C30  H301  107.83  3.000
 7M3  H302  C30  H301  107.68  3.000
 7M3  H303  C30  N28   112.91  3.000
 7M3  H302  C30  N28   109.84  3.000
 7M3  H301  C30  N28   110.64  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
 7M3  CONST_01  C05   C10  N01  C02    0.00   0.0  0
 7M3  CONST_02  C09   C10  N01  C02  180.00   0.0  0
 7M3  CONST_03  C05   C04  C03  C02    0.00   0.0  0
 7M3  CONST_04  C04   C03  C02  N01    0.00   0.0  0
 7M3  CONST_05  C04   C05  C10  N01    0.00   0.0  0
 7M3  CONST_06  C06   C05  C10  N01  180.00   0.0  0
 7M3  CONST_07  C08   C09  C10  N01  180.00   0.0  0
 7M3  CONST_08  C03   C02  N01  C10    0.00   0.0  0
 7M3  CONST_09  C03   C04  C05  C10    0.00   0.0  0
 7M3  CONST_10  C07   C06  C05  C10    0.00   0.0  0
 7M3  CONST_11  C07   C08  C09  C10    0.00   0.0  0
 7M3  CONST_12  C06   C05  C04  C03  180.00   0.0  0
 7M3  CONST_13  C09   C10  C05  C04  180.00   0.0  0
 7M3  CONST_14  C07   C06  C05  C04  180.00   0.0  0
 7M3  CONST_15  C08   C09  C10  C05    0.00   0.0  0
 7M3  CONST_16  C08   C07  C06  C05    0.00   0.0  0
 7M3  CONST_17  C09   C10  C05  C06    0.00   0.0  0
 7M3  CONST_18  C09   C08  C07  C06    0.00   0.0  0
 7M3  CONST_19  C22   C23  C24  C25    0.00   0.0  0
 7M3  CONST_20  C22   C21  C26  C25    0.00   0.0  0
 7M3  CONST_21  C21   C26  C25  C24    0.00   0.0  0
 7M3  CONST_22  C21   C22  C23  C24    0.00   0.0  0
 7M3  CONST_23  C26   C25  C24  C23    0.00   0.0  0
 7M3  CONST_24  C26   C21  C22  C23    0.00   0.0  0
 7M3  CONST_25  C10   N01  C02  N02  180.00   0.0  0
 7M3  CONST_26  C04   C03  C02  N02  180.00   0.0  0
 7M3  CONST_27  C11   C08  C09  C10  180.00   0.0  0
 7M3  CONST_28  C11   C08  C07  C06  180.00   0.0  0
 7M3  CONST_29  C23   C24  C25  O12  180.00   0.0  0
 7M3  CONST_30  C21   C26  C25  O12  180.00   0.0  0
 7M3  CONST_31  C27   C21  C26  C25  180.00   0.0  0
 7M3  CONST_32  C27   C21  C22  C23  180.00   0.0  0
 7M3  CONST_33  H04   C04  C03  C02  180.00   0.0  0
 7M3  CONST_34  H03   C03  C02  N01  180.00   0.0  0
 7M3  CONST_35  H09   C09  C10  N01    0.00   0.0  0
 7M3  CONST_36  H06   C06  C05  C10  180.00   0.0  0
 7M3  CONST_37  H07   C07  C06  C05  180.00   0.0  0
 7M3  CONST_38  H23   C23  C24  C25  180.00   0.0  0
 7M3  CONST_39  H26   C26  C25  C24  180.00   0.0  0
 7M3  CONST_40  H22   C22  C23  C24  180.00   0.0  0
 7M3  CONST_41  H24   C24  C23  C22  180.00   0.0  0
 7M3  CONST_42  H021  N02  C02  N01    0.00   0.0  0
 7M3  Var_01    O12   C11  C08  C07   53.27  30.0  2
 7M3  Var_02    C24   C25  O12  C11   -5.84  30.0  2
 7M3  Var_03    N28   C27  C21  C22  135.58  30.0  2
 7M3  Var_04    C29   N28  C27  C21  169.53  30.0  3
 7M3  Var_05    H291  C29  N28  C27   62.59  30.0  3
 7M3  Var_06    H301  C30  N28  C27   59.87  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
 7M3  plan-1  O12   0.020
 7M3  plan-1  C25   0.020
 7M3  plan-1  C24   0.020
 7M3  plan-1  C23   0.020
 7M3  plan-1  C22   0.020
 7M3  plan-1  C26   0.020
 7M3  plan-1  C21   0.020
 7M3  plan-1  C27   0.020
 7M3  plan-1  H24   0.020
 7M3  plan-1  H26   0.020
 7M3  plan-1  H23   0.020
 7M3  plan-1  H22   0.020
 7M3  plan-2  N02   0.020
 7M3  plan-2  C02   0.020
 7M3  plan-2  N01   0.020
 7M3  plan-2  C10   0.020
 7M3  plan-2  C03   0.020
 7M3  plan-2  C04   0.020
 7M3  plan-2  C05   0.020
 7M3  plan-2  C06   0.020
 7M3  plan-2  C07   0.020
 7M3  plan-2  C08   0.020
 7M3  plan-2  C09   0.020
 7M3  plan-2  C11   0.020
 7M3  plan-2  H03   0.020
 7M3  plan-2  H09   0.020
 7M3  plan-2  H04   0.020
 7M3  plan-2  H06   0.020
 7M3  plan-2  H07   0.020
 7M3  plan-3  N02   0.020
 7M3  plan-3  C02   0.020
 7M3  plan-3  H021  0.020
 7M3  plan-3  H022  0.020

