# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 20:54:13 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1cccc(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
 M85  M85  7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine  ligand  41  22  .  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_M85
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
 M85  N01   N  N     0  -0.507  -4.3999  -0.1469  -1.1586
 M85  C02   C  CR6   0   0.440  -5.5320  -0.7172  -0.8154
 M85  N02   N  NH2   0  -0.835  -6.4896  -0.8681  -1.7620
 M85  C03   C  CR16  0  -0.375  -5.8046  -1.1473   0.5222
 M85  C04   C  CR16  0  -0.178  -4.8581  -0.9600   1.4751
 M85  C05   C  CR66  0   0.047  -3.6256  -0.3438   1.1370
 M85  C06   C  CR16  0  -0.306  -2.5952  -0.1127   2.0692
 M85  C07   C  CR16  0  -0.297  -1.4269   0.4894   1.6835
 M85  C08   C  CR6   0   0.099  -1.2440   0.8856   0.3410
 M85  C09   C  CR16  0  -0.367  -2.2372   0.6632  -0.5801
 M85  C10   C  CR66  0   0.235  -3.4539   0.0473  -0.2108
 M85  C11   C  CH2   0  -0.268   0.0401   1.5394  -0.0709
 M85  O12   O  O2    0  -0.473   1.0614   0.5564   0.0007
 M85  C21   C  CR6   0   0.092   4.6225   0.1715  -0.4798
 M85  C22   C  CR16  0  -0.335   4.9947   1.4546  -0.8801
 M85  C23   C  CR16  0  -0.226   4.0378   2.4490  -0.9931
 M85  C24   C  CR16  0  -0.398   2.7015   2.1959  -0.7069
 M85  C25   C  CR6   0   0.407   2.3277   0.9169  -0.3007
 M85  C26   C  CR16  0  -0.395   3.2908  -0.0867  -0.1881
 M85  N28   N  NH1   0  -0.588   5.4393  -1.7963   0.7405
 M85  C29   C  CH3   0  -0.518   6.4164  -2.8636   0.8063
 M85  HN02  H  HNH2  0   0.388  -6.2179  -0.7594  -2.7248
 M85  HN0A  H  HNH2  0   0.398  -7.2464  -1.5082  -1.5937
 M85  H03   H  HCR6  0   0.275  -6.7523  -1.6142   0.7572
 M85  H04   H  HCR6  0   0.270  -5.0368  -1.2772   2.4953
 M85  H06   H  HCR6  0   0.258  -2.7402  -0.4143   3.0999
 M85  H07   H  HCR6  0   0.252  -0.6446   0.6702   2.4102
 M85  H09   H  HCR6  0   0.251  -2.1046   0.9582  -1.6146
 M85  H11   H  HCH2  0   0.244  -0.0447   1.9386  -1.0872
 M85  H11A  H  HCH2  0   0.240   0.2727   2.3763   0.5975
 M85  H22   H  HCR6  0   0.245   6.0330   1.6730  -1.0977
 M85  H23   H  HCR6  0   0.257   4.3296   3.4447  -1.3016
 M85  H24   H  HCR6  0   0.279   1.9817   2.9970  -0.8020
 M85  H26   H  HCR6  0   0.251   2.9902  -1.0758   0.1355
 M85  H27   H  HCH2  0   0.239   5.5973  -1.5348  -1.3018
 M85  H27A  H  HCH2  0   0.211   6.6576  -0.4699  -0.4059
 M85  HN28  H  HNH1  0   0.345   5.4873  -1.2483   1.5905
 M85  H29   H  HCH3  0   0.223   6.2982  -3.5277  -0.0521
 M85  H29A  H  HCH3  0   0.194   7.4595  -2.5181   0.8120
 M85  H29B  H  HCH3  0   0.234   6.2560  -3.4566   1.7064
 M85  C27   C  CH2   0  -0.310   5.6538  -0.9233  -0.3939

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
 M85  N01  C02   aromatic  1.313  0.020  1.313
 M85  N01  C10   aromatic  1.353  0.020  1.353
 M85  C02  N02   single    1.355  0.020  1.355
 M85  C02  C03   aromatic  1.431  0.020  1.431
 M85  C03  C04   aromatic  1.356  0.020  1.356
 M85  C04  C05   aromatic  1.419  0.020  1.419
 M85  C05  C06   aromatic  1.409  0.020  1.409
 M85  C05  C10   aromatic  1.414  0.020  1.414
 M85  C06  C07   aromatic  1.370  0.020  1.370
 M85  C07  C08   aromatic  1.412  0.020  1.412
 M85  C08  C09   aromatic  1.373  0.020  1.373
 M85  C08  C11   single    1.499  0.020  1.499
 M85  C09  C10   aromatic  1.413  0.020  1.413
 M85  C11  O12   single    1.419  0.020  1.419
 M85  O12  C25   single    1.351  0.020  1.351
 M85  C21  C22   aromatic  1.395  0.020  1.395
 M85  C21  C26   aromatic  1.388  0.020  1.388
 M85  C21  C27   single    1.507  0.020  1.507
 M85  C22  C23   aromatic  1.385  0.020  1.385
 M85  C23  C24   aromatic  1.390  0.020  1.390
 M85  C24  C25   aromatic  1.393  0.020  1.393
 M85  C25  C26   aromatic  1.396  0.020  1.396
 M85  C27  N28   single    1.447  0.020  1.447
 M85  N28  C29   single    1.449  0.020  1.449
 M85  N02  HN02  single    0.890  0.020  1.040
 M85  N02  HN0A  single    0.890  0.020  1.040
 M85  C03  H03   single    0.930  0.020  1.080
 M85  C04  H04   single    0.930  0.020  1.080
 M85  C06  H06   single    0.930  0.020  1.080
 M85  C07  H07   single    0.930  0.020  1.080
 M85  C09  H09   single    0.930  0.020  1.080
 M85  C11  H11   single    0.970  0.020  1.090
 M85  C11  H11A  single    0.970  0.020  1.090
 M85  C22  H22   single    0.930  0.020  1.080
 M85  C23  H23   single    0.930  0.020  1.080
 M85  C24  H24   single    0.930  0.020  1.080
 M85  C26  H26   single    0.930  0.020  1.080
 M85  C27  H27   single    0.970  0.020  1.090
 M85  C27  H27A  single    0.970  0.020  1.090
 M85  N28  HN28  single    0.890  0.020  1.040
 M85  C29  H29   single    0.970  0.020  1.090
 M85  C29  H29A  single    0.970  0.020  1.090
 M85  C29  H29B  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
 M85  C10   N01  C02   118.81  3.000
 M85  C03   C02  N02   119.01  3.000
 M85  C03   C02  N01   122.61  3.000
 M85  N02   C02  N01   118.36  3.000
 M85  HN0A  N02  HN02  115.60  3.000
 M85  HN0A  N02  C02   119.07  3.000
 M85  HN02  N02  C02   117.75  3.000
 M85  H03   C03  C04   121.21  3.000
 M85  H03   C03  C02   119.96  3.000
 M85  C04   C03  C02   118.83  3.000
 M85  H04   C04  C05   119.66  3.000
 M85  H04   C04  C03   120.41  3.000
 M85  C05   C04  C03   119.92  3.000
 M85  C10   C05  C06   119.78  3.000
 M85  C10   C05  C04   116.92  3.000
 M85  C06   C05  C04   123.30  3.000
 M85  H06   C06  C07   120.29  3.000
 M85  H06   C06  C05   119.07  3.000
 M85  C07   C06  C05   120.64  3.000
 M85  H07   C07  C08   119.85  3.000
 M85  H07   C07  C06   120.04  3.000
 M85  C08   C07  C06   120.11  3.000
 M85  C11   C08  C09   120.41  3.000
 M85  C11   C08  C07   119.66  3.000
 M85  C09   C08  C07   119.93  3.000
 M85  H09   C09  C10   118.26  3.000
 M85  H09   C09  C08   120.53  3.000
 M85  C10   C09  C08   121.21  3.000
 M85  C09   C10  C05   118.32  3.000
 M85  C09   C10  N01   118.78  3.000
 M85  C05   C10  N01   122.89  3.000
 M85  H11A  C11  H11   107.70  3.000
 M85  H11A  C11  O12   110.21  3.000
 M85  H11   C11  O12   110.79  3.000
 M85  H11A  C11  C08   110.32  3.000
 M85  H11   C11  C08   110.34  3.000
 M85  O12   C11  C08   107.49  3.000
 M85  C25   O12  C11   118.59  3.000
 M85  C27   C21  C26   120.65  3.000
 M85  C27   C21  C22   120.15  3.000
 M85  C26   C21  C22   119.20  3.000
 M85  H22   C22  C23   120.09  3.000
 M85  H22   C22  C21   119.94  3.000
 M85  C23   C22  C21   119.98  3.000
 M85  H23   C23  C24   119.04  3.000
 M85  H23   C23  C22   119.84  3.000
 M85  C24   C23  C22   121.12  3.000
 M85  H24   C24  C25   121.82  3.000
 M85  H24   C24  C23   119.14  3.000
 M85  C25   C24  C23   119.03  3.000
 M85  C26   C25  C24   119.91  3.000
 M85  C26   C25  O12   115.92  3.000
 M85  C24   C25  O12   124.17  3.000
 M85  H26   C26  C25   119.29  3.000
 M85  H26   C26  C21   119.94  3.000
 M85  C25   C26  C21   120.77  3.000
 M85  HN28  N28  C29   109.19  3.000
 M85  HN28  N28  C27   108.93  3.000
 M85  C29   N28  C27   112.34  3.000
 M85  H29B  C29  H29A  107.85  3.000
 M85  H29B  C29  H29   107.61  3.000
 M85  H29A  C29  H29   107.35  3.000
 M85  H29B  C29  N28   109.82  3.000
 M85  H29A  C29  N28   114.13  3.000
 M85  H29   C29  N28   109.84  3.000
 M85  H27A  C27  H27   105.52  3.000
 M85  H27A  C27  N28   113.07  3.000
 M85  H27   C27  N28   107.76  3.000
 M85  H27A  C27  C21   108.91  3.000
 M85  H27   C27  C21   108.84  3.000
 M85  N28   C27  C21   112.43  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
 M85  CONST_01  C04  C03  C02  N01    0.00   0.0  0
 M85  CONST_02  C04  C05  C10  N01    0.00   0.0  0
 M85  CONST_03  C06  C05  C10  N01  180.00   0.0  0
 M85  CONST_04  C08  C09  C10  N01  180.00   0.0  0
 M85  CONST_05  C05  C10  N01  C02    0.00   0.0  0
 M85  CONST_06  C09  C10  N01  C02  180.00   0.0  0
 M85  CONST_07  C05  C04  C03  C02    0.00   0.0  0
 M85  CONST_08  C10  N01  C02  C03    0.00   0.0  0
 M85  CONST_09  C06  C05  C04  C03  180.00   0.0  0
 M85  CONST_10  C10  C05  C04  C03    0.00   0.0  0
 M85  CONST_11  C07  C06  C05  C04  180.00   0.0  0
 M85  CONST_12  C09  C10  C05  C04  180.00   0.0  0
 M85  CONST_13  C08  C07  C06  C05    0.00   0.0  0
 M85  CONST_14  C08  C09  C10  C05    0.00   0.0  0
 M85  CONST_15  C09  C10  C05  C06    0.00   0.0  0
 M85  CONST_16  C09  C08  C07  C06    0.00   0.0  0
 M85  CONST_17  C10  C05  C06  C07    0.00   0.0  0
 M85  CONST_18  C10  C09  C08  C07    0.00   0.0  0
 M85  CONST_19  C24  C23  C22  C21    0.00   0.0  0
 M85  CONST_20  C24  C25  C26  C21    0.00   0.0  0
 M85  CONST_21  C25  C26  C21  C22    0.00   0.0  0
 M85  CONST_22  C25  C24  C23  C22    0.00   0.0  0
 M85  CONST_23  C26  C21  C22  C23    0.00   0.0  0
 M85  CONST_24  C26  C25  C24  C23    0.00   0.0  0
 M85  CONST_25  C10  N01  C02  N02  180.00   0.0  0
 M85  CONST_26  C04  C03  C02  N02  180.00   0.0  0
 M85  CONST_27  C11  C08  C07  C06  180.00   0.0  0
 M85  CONST_28  C11  C08  C09  C10  180.00   0.0  0
 M85  CONST_29  C23  C24  C25  O12  180.00   0.0  0
 M85  CONST_30  C21  C26  C25  O12  180.00   0.0  0
 M85  CONST_31  C27  C21  C22  C23  180.00   0.0  0
 M85  CONST_32  C27  C21  C26  C25  180.00   0.0  0
 M85  CONST_33  H03  C03  C02  N01  180.00   0.0  0
 M85  CONST_34  H09  C09  C10  N01    0.00   0.0  0
 M85  CONST_35  H04  C04  C03  C02  180.00   0.0  0
 M85  CONST_36  H06  C06  C05  C04    0.00   0.0  0
 M85  CONST_37  H07  C07  C06  C05  180.00   0.0  0
 M85  CONST_38  H23  C23  C22  C21  180.00   0.0  0
 M85  CONST_39  H26  C26  C21  C22  180.00   0.0  0
 M85  CONST_40  H24  C24  C23  C22  180.00   0.0  0
 M85  CONST_41  H22  C22  C23  C24  180.00   0.0  0
 M85  Var_01    O12  C11  C08  C07   68.94  30.0  2
 M85  Var_02    C24  C25  O12  C11   -1.31  30.0  2
 M85  Var_03    N28  C27  C21  C22  141.75  30.0  2
 M85  Var_04    C29  N28  C27  C21  178.87  30.0  3
 M85  Var_05    H29  C29  N28  C27  -65.39  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
 M85  plan-1  O12   0.020
 M85  plan-1  C21   0.020
 M85  plan-1  C22   0.020
 M85  plan-1  C23   0.020
 M85  plan-1  C24   0.020
 M85  plan-1  C25   0.020
 M85  plan-1  C26   0.020
 M85  plan-1  H22   0.020
 M85  plan-1  H23   0.020
 M85  plan-1  H24   0.020
 M85  plan-1  H26   0.020
 M85  plan-1  C27   0.020
 M85  plan-2  N01   0.020
 M85  plan-2  C02   0.020
 M85  plan-2  N02   0.020
 M85  plan-2  C03   0.020
 M85  plan-2  C04   0.020
 M85  plan-2  C05   0.020
 M85  plan-2  C06   0.020
 M85  plan-2  C07   0.020
 M85  plan-2  C08   0.020
 M85  plan-2  C09   0.020
 M85  plan-2  C10   0.020
 M85  plan-2  C11   0.020
 M85  plan-2  H03   0.020
 M85  plan-2  H04   0.020
 M85  plan-2  H06   0.020
 M85  plan-2  H07   0.020
 M85  plan-2  H09   0.020
 M85  plan-3  C02   0.020
 M85  plan-3  N02   0.020
 M85  plan-3  HN02  0.020
 M85  plan-3  HN0A  0.020

