# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 10:54:25 2021
#   Inital geometry file: a 135 line input string
#   Ligand name: 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3
#
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
 OUM  OUM  4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile  ligand  52  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OUM
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
 OUM  C10  C  CR66  0   0.240  117.8256  244.2826  359.9264
 OUM  C22  C  CR16  0  -0.315  120.2408  247.5143  357.1874
 OUM  C24  C  CR6   0   0.358  122.6234  247.4371  356.8717
 OUM  C23  C  CR16  0  -0.366  121.3809  247.9536  356.5271
 OUM  C25  C  CR6   0  -0.011  122.7347  246.4752  357.8883
 OUM  C02  C  CR6   0   0.446  116.7100  242.5261  360.8791
 OUM  C03  C  CR16  0  -0.452  115.5841  243.3548  361.1722
 OUM  C04  C  CR6   0   0.213  115.5989  244.6724  360.8324
 OUM  C05  C  CR66  0   0.006  116.7615  245.1825  360.1754
 OUM  C06  C  CR16  0  -0.322  116.8989  246.5234  359.7690
 OUM  C07  C  CR16  0  -0.316  118.0337  246.9600  359.1370
 OUM  C08  C  CR6   0   0.092  119.1022  246.0727  358.8753
 OUM  C09  C  CR16  0  -0.393  118.9808  244.7577  359.2725
 OUM  C11  C  CH3   0  -0.750  114.4333  245.5609  361.1316
 OUM  C21  C  CR6   0   0.092  120.3161  246.5528  358.1877
 OUM  C26  C  CR16  0  -0.356  121.5792  246.0486  358.5172
 OUM  C30  C  CH2   0  -0.237  123.7658  248.8125  355.2990
 OUM  C31  C  CR6   0   0.096  125.1819  249.0781  354.8790
 OUM  C32  C  CR16  0  -0.277  126.1935  249.2113  355.8290
 OUM  C33  C  CR16  0  -0.224  127.4905  249.4877  355.4397
 OUM  C34  C  CR6   0  -0.007  127.7866  249.6394  354.0844
 OUM  C35  C  CR16  0  -0.222  126.7833  249.5120  353.1267
 OUM  C36  C  CR16  0  -0.292  125.4897  249.2291  353.5313
 OUM  C37  C  CSP   0   0.056  129.1246  249.9243  353.6779
 OUM  N01  N  N     0  -0.516  117.7869  242.9754  360.2816
 OUM  N02  N  NH2   0  -0.839  116.6523  241.2069  361.1961
 OUM  N28  N  NH2   0  -0.800  124.0477  245.0450  359.4037
 OUM  N38  N  NS    0  -0.251  130.2060  250.1539  353.3528
 OUM  O29  O  O2    0  -0.468  123.7816  247.7955  356.2784
 OUM  H1   H  HCR6  0   0.255  119.2825  247.9204  356.8891
 OUM  H2   H  HCR6  0   0.281  121.2729  248.6887  355.7414
 OUM  H3   H  HCR6  0   0.264  114.7217  242.9225  361.6649
 OUM  H4   H  HCR6  0   0.255  116.1013  247.2291  359.9629
 OUM  H5   H  HCR6  0   0.250  118.1194  248.0017  358.8562
 OUM  H6   H  HCR6  0   0.245  119.7692  244.0428  359.0698
 OUM  H7   H  HCH3  0   0.255  114.0117  245.9804  360.2168
 OUM  H8   H  HCH3  0   0.260  113.6454  245.0148  361.6462
 OUM  H9   H  HCH3  0   0.255  114.7283  246.4012  361.7617
 OUM  H10  H  HCR6  0   0.250  121.6719  245.3113  359.3040
 OUM  H11  H  HCH2  0   0.242  124.5106  245.3984  357.4181
 OUM  H12  H  HCH2  0   0.220  124.7736  246.7991  358.4223
 OUM  H13  H  HCH2  0   0.254  123.3253  249.7318  355.7041
 OUM  H14  H  HCH2  0   0.250  123.1654  248.5159  354.4326
 OUM  H15  H  HCR6  0   0.270  125.9739  249.1003  356.8826
 OUM  H16  H  HCR6  0   0.284  128.2714  249.5885  356.1808
 OUM  H17  H  HCR6  0   0.284  127.0137  249.6251  352.0762
 OUM  H18  H  HCR6  0   0.273  124.7144  249.1218  352.7835
 OUM  H19  H  HNH2  0   0.385  117.5198  240.6963  361.1991
 OUM  H20  H  HNH2  0   0.395  115.9810  240.9068  361.8822
 OUM  H21  H  HNH2  0   0.359  124.9489  244.5968  359.5022
 OUM  H22  H  HNH2  0   0.347  123.9094  245.5747  360.2556
 OUM  C27  C  CH2   0  -0.319  124.0969  245.9478  358.2689

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
 OUM  C35  C36  aromatic  1.385  0.020  1.385
 OUM  C35  C34  aromatic  1.393  0.020  1.393
 OUM  C36  C31  aromatic  1.391  0.020  1.391
 OUM  N38  C37  triple    1.152  0.020  1.152
 OUM  C37  C34  single    1.427  0.020  1.427
 OUM  C34  C33  aromatic  1.396  0.020  1.396
 OUM  C31  C30  single    1.501  0.020  1.501
 OUM  C31  C32  aromatic  1.394  0.020  1.394
 OUM  C30  O29  single    1.412  0.020  1.412
 OUM  C33  C32  aromatic  1.382  0.020  1.382
 OUM  O29  C24  single    1.350  0.020  1.350
 OUM  C23  C24  aromatic  1.389  0.020  1.389
 OUM  C23  C22  aromatic  1.389  0.020  1.389
 OUM  C24  C25  aromatic  1.404  0.020  1.404
 OUM  C22  C21  aromatic  1.390  0.020  1.390
 OUM  C25  C27  single    1.510  0.020  1.510
 OUM  C25  C26  aromatic  1.383  0.020  1.383
 OUM  C21  C26  aromatic  1.399  0.020  1.399
 OUM  C21  C08  single    1.475  0.020  1.475
 OUM  C27  N28  single    1.451  0.020  1.451
 OUM  C09  C08  aromatic  1.379  0.020  1.379
 OUM  C09  C10  aromatic  1.410  0.020  1.410
 OUM  C08  C07  aromatic  1.413  0.020  1.413
 OUM  N01  C10  aromatic  1.355  0.020  1.355
 OUM  N01  C02  aromatic  1.311  0.020  1.311
 OUM  C10  C05  aromatic  1.416  0.020  1.416
 OUM  N02  C02  single    1.358  0.020  1.358
 OUM  C07  C06  aromatic  1.370  0.020  1.370
 OUM  C02  C03  aromatic  1.428  0.020  1.428
 OUM  C05  C06  aromatic  1.408  0.020  1.408
 OUM  C05  C04  aromatic  1.429  0.020  1.429
 OUM  C03  C04  aromatic  1.361  0.020  1.361
 OUM  C04  C11  single    1.496  0.020  1.496
 OUM  C22  H1   single    0.930  0.020  1.080
 OUM  C23  H2   single    0.930  0.020  1.080
 OUM  C03  H3   single    0.930  0.020  1.080
 OUM  C06  H4   single    0.930  0.020  1.080
 OUM  C07  H5   single    0.930  0.020  1.080
 OUM  C09  H6   single    0.930  0.020  1.080
 OUM  C11  H7   single    0.970  0.020  1.090
 OUM  C11  H8   single    0.970  0.020  1.090
 OUM  C11  H9   single    0.970  0.020  1.090
 OUM  C26  H10  single    0.930  0.020  1.080
 OUM  C27  H11  single    0.970  0.020  1.090
 OUM  C27  H12  single    0.970  0.020  1.090
 OUM  C30  H13  single    0.970  0.020  1.090
 OUM  C30  H14  single    0.970  0.020  1.090
 OUM  C32  H15  single    0.930  0.020  1.080
 OUM  C33  H16  single    0.930  0.020  1.080
 OUM  C35  H17  single    0.930  0.020  1.080
 OUM  C36  H18  single    0.930  0.020  1.080
 OUM  N02  H19  single    0.890  0.020  1.040
 OUM  N02  H20  single    0.890  0.020  1.040
 OUM  N28  H21  single    0.890  0.020  1.040
 OUM  N28  H22  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
 OUM  N01  C10  C09  118.04  3.000
 OUM  N01  C10  C05  123.07  3.000
 OUM  C09  C10  C05  118.90  3.000
 OUM  H1   C22  C21  120.39  3.000
 OUM  H1   C22  C23  118.49  3.000
 OUM  C21  C22  C23  121.10  3.000
 OUM  O29  C24  C25  115.60  3.000
 OUM  C25  C24  C23  120.35  3.000
 OUM  O29  C24  C23  124.05  3.000
 OUM  H2   C23  C24  121.49  3.000
 OUM  H2   C23  C22  118.58  3.000
 OUM  C24  C23  C22  119.92  3.000
 OUM  C27  C25  C26  122.11  3.000
 OUM  C26  C25  C24  118.32  3.000
 OUM  C27  C25  C24  119.57  3.000
 OUM  N02  C02  N01  118.31  3.000
 OUM  N02  C02  C03  118.83  3.000
 OUM  N01  C02  C03  122.83  3.000
 OUM  H3   C03  C04  120.57  3.000
 OUM  H3   C03  C02  119.30  3.000
 OUM  C04  C03  C02  120.13  3.000
 OUM  C11  C04  C05  120.91  3.000
 OUM  C11  C04  C03  121.11  3.000
 OUM  C05  C04  C03  117.98  3.000
 OUM  C06  C05  C04  123.50  3.000
 OUM  C04  C05  C10  117.73  3.000
 OUM  C06  C05  C10  118.77  3.000
 OUM  H4   C06  C07  119.02  3.000
 OUM  H4   C06  C05  119.82  3.000
 OUM  C07  C06  C05  121.16  3.000
 OUM  H5   C07  C08  119.76  3.000
 OUM  H5   C07  C06  119.47  3.000
 OUM  C08  C07  C06  120.76  3.000
 OUM  C21  C08  C09  121.13  3.000
 OUM  C09  C08  C07  118.61  3.000
 OUM  C21  C08  C07  120.27  3.000
 OUM  H6   C09  C08  120.75  3.000
 OUM  H6   C09  C10  117.43  3.000
 OUM  C08  C09  C10  121.81  3.000
 OUM  H9   C11  H8   108.01  3.000
 OUM  H9   C11  H7   107.01  3.000
 OUM  H8   C11  H7   108.04  3.000
 OUM  H9   C11  C04  111.24  3.000
 OUM  H8   C11  C04  111.15  3.000
 OUM  H7   C11  C04  111.21  3.000
 OUM  C26  C21  C08  121.04  3.000
 OUM  C08  C21  C22  121.07  3.000
 OUM  C26  C21  C22  117.89  3.000
 OUM  H10  C26  C21  119.61  3.000
 OUM  H10  C26  C25  117.98  3.000
 OUM  C21  C26  C25  122.41  3.000
 OUM  H14  C30  H13  107.40  3.000
 OUM  H14  C30  O29  111.09  3.000
 OUM  H13  C30  O29  110.60  3.000
 OUM  H14  C30  C31  110.12  3.000
 OUM  H13  C30  C31  109.51  3.000
 OUM  O29  C30  C31  108.12  3.000
 OUM  C36  C31  C32  119.30  3.000
 OUM  C32  C31  C30  120.72  3.000
 OUM  C36  C31  C30  119.95  3.000
 OUM  H15  C32  C33  119.03  3.000
 OUM  H15  C32  C31  120.43  3.000
 OUM  C33  C32  C31  120.54  3.000
 OUM  H16  C33  C34  120.15  3.000
 OUM  H16  C33  C32  120.22  3.000
 OUM  C34  C33  C32  119.63  3.000
 OUM  C37  C34  C35  119.85  3.000
 OUM  C37  C34  C33  119.82  3.000
 OUM  C35  C34  C33  120.33  3.000
 OUM  H17  C35  C36  120.28  3.000
 OUM  H17  C35  C34  120.33  3.000
 OUM  C36  C35  C34  119.39  3.000
 OUM  H18  C36  C35  119.18  3.000
 OUM  H18  C36  C31  120.01  3.000
 OUM  C35  C36  C31  120.81  3.000
 OUM  N38  C37  C34  180.00  3.000
 OUM  C02  N01  C10  118.26  3.000
 OUM  H20  N02  H19  114.95  3.000
 OUM  H20  N02  C02  118.53  3.000
 OUM  H19  N02  C02  117.18  3.000
 OUM  H22  N28  H21  105.76  3.000
 OUM  H22  N28  C27  109.71  3.000
 OUM  H21  N28  C27  108.77  3.000
 OUM  C30  O29  C24  119.11  3.000
 OUM  H12  C27  H11  105.36  3.000
 OUM  H12  C27  N28  113.20  3.000
 OUM  H11  C27  N28  107.98  3.000
 OUM  H12  C27  C25  108.69  3.000
 OUM  H11  C27  C25  108.71  3.000
 OUM  N28  C27  C25  112.58  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
 OUM  CONST_01  C21  C08  C09  C10   180.00   0.0  0
 OUM  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 OUM  CONST_03  C03  C02  N01  C10     0.00   0.0  0
 OUM  CONST_04  C07  C06  C05  C10     0.00   0.0  0
 OUM  CONST_05  C03  C04  C05  C10     0.00   0.0  0
 OUM  CONST_06  C25  C24  C23  C22     0.00   0.0  0
 OUM  CONST_07  C25  C26  C21  C22     0.00   0.0  0
 OUM  CONST_10  C21  C22  C23  C24     0.00   0.0  0
 OUM  CONST_11  C21  C26  C25  C24     0.00   0.0  0
 OUM  CONST_12  C26  C25  C24  C23     0.00   0.0  0
 OUM  CONST_13  C26  C21  C22  C23     0.00   0.0  0
 OUM  CONST_14  C08  C21  C22  C23   180.00   0.0  0
 OUM  CONST_15  C08  C21  C26  C25   180.00   0.0  0
 OUM  CONST_16  C09  C10  N01  C02   180.00   0.0  0
 OUM  CONST_17  C05  C10  N01  C02     0.00   0.0  0
 OUM  CONST_18  C05  C04  C03  C02     0.00   0.0  0
 OUM  CONST_19  C06  C05  C04  C03   180.00   0.0  0
 OUM  CONST_20  C09  C10  C05  C04   180.00   0.0  0
 OUM  CONST_21  N01  C10  C05  C04     0.00   0.0  0
 OUM  CONST_22  C07  C06  C05  C04   180.00   0.0  0
 OUM  CONST_23  N01  C02  C03  C04     0.00   0.0  0
 OUM  CONST_24  C08  C09  C10  C05     0.00   0.0  0
 OUM  CONST_25  C08  C07  C06  C05     0.00   0.0  0
 OUM  CONST_26  C21  C08  C07  C06   180.00   0.0  0
 OUM  CONST_27  C09  C08  C07  C06     0.00   0.0  0
 OUM  CONST_28  C09  C10  C05  C06     0.00   0.0  0
 OUM  CONST_29  N01  C10  C05  C06   180.00   0.0  0
 OUM  CONST_31  N01  C10  C09  C08   180.00   0.0  0
 OUM  CONST_33  C34  C35  C36  C31     0.00   0.0  0
 OUM  CONST_34  C34  C33  C32  C31     0.00   0.0  0
 OUM  CONST_35  C35  C36  C31  C32     0.00   0.0  0
 OUM  CONST_36  C35  C34  C33  C32     0.00   0.0  0
 OUM  CONST_37  C36  C35  C34  C33     0.00   0.0  0
 OUM  CONST_38  C36  C31  C32  C33     0.00   0.0  0
 OUM  CONST_39  N02  C02  N01  C10   180.00   0.0  0
 OUM  CONST_40  C11  C04  C05  C10   180.00   0.0  0
 OUM  CONST_41  O29  C24  C23  C22   180.00   0.0  0
 OUM  CONST_42  C27  C25  C24  C23   180.00   0.0  0
 OUM  CONST_43  C11  C04  C03  C02   180.00   0.0  0
 OUM  CONST_44  N02  C02  C03  C04   180.00   0.0  0
 OUM  CONST_45  C11  C04  C05  C06     0.00   0.0  0
 OUM  CONST_46  C27  C25  C26  C21   180.00   0.0  0
 OUM  CONST_47  O29  C24  C25  C26   180.00   0.0  0
 OUM  CONST_48  C35  C36  C31  C30   180.00   0.0  0
 OUM  CONST_49  C33  C32  C31  C30   180.00   0.0  0
 OUM  CONST_50  C37  C34  C33  C32   180.00   0.0  0
 OUM  CONST_51  C37  C34  C35  C36   180.00   0.0  0
 OUM  CONST_52  H4   C06  C05  C10   180.00   0.0  0
 OUM  CONST_53  H10  C26  C21  C22   180.00   0.0  0
 OUM  CONST_54  H1   C22  C23  C24   180.00   0.0  0
 OUM  CONST_55  H2   C23  C24  C25   180.00   0.0  0
 OUM  CONST_56  H6   C09  C10  C05   180.00   0.0  0
 OUM  CONST_57  H5   C07  C06  C05   180.00   0.0  0
 OUM  CONST_58  H3   C03  C04  C05   180.00   0.0  0
 OUM  CONST_59  H17  C35  C36  C31   180.00   0.0  0
 OUM  CONST_60  H16  C33  C32  C31   180.00   0.0  0
 OUM  CONST_61  H18  C36  C31  C32   180.00   0.0  0
 OUM  CONST_62  H15  C32  C33  C34   180.00   0.0  0
 OUM  Var_01    C31  C30  O29  C24   176.03  30.0  1
 OUM  Var_02    N28  C27  C25  C24   175.35  30.0  2
 OUM  Var_03    O29  C30  C31  C32   -45.68  30.0  2
 OUM  Var_04    H7   C11  C04  C03  -119.29  30.0  2
 OUM  Var_05    H21  N28  C27  C25   169.65  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
 OUM  plan-1  C22  0.020
 OUM  plan-1  C24  0.020
 OUM  plan-1  C23  0.020
 OUM  plan-1  C25  0.020
 OUM  plan-1  C08  0.020
 OUM  plan-1  C21  0.020
 OUM  plan-1  C26  0.020
 OUM  plan-1  O29  0.020
 OUM  plan-1  H1   0.020
 OUM  plan-1  H2   0.020
 OUM  plan-1  H10  0.020
 OUM  plan-1  C27  0.020
 OUM  plan-2  C30  0.020
 OUM  plan-2  C31  0.020
 OUM  plan-2  C32  0.020
 OUM  plan-2  C33  0.020
 OUM  plan-2  C34  0.020
 OUM  plan-2  C35  0.020
 OUM  plan-2  C36  0.020
 OUM  plan-2  C37  0.020
 OUM  plan-2  N38  0.020
 OUM  plan-2  H15  0.020
 OUM  plan-2  H16  0.020
 OUM  plan-2  H17  0.020
 OUM  plan-2  H18  0.020
 OUM  plan-3  C10  0.020
 OUM  plan-3  C02  0.020
 OUM  plan-3  C03  0.020
 OUM  plan-3  C04  0.020
 OUM  plan-3  C05  0.020
 OUM  plan-3  C06  0.020
 OUM  plan-3  C07  0.020
 OUM  plan-3  C08  0.020
 OUM  plan-3  C09  0.020
 OUM  plan-3  C11  0.020
 OUM  plan-3  C21  0.020
 OUM  plan-3  N01  0.020
 OUM  plan-3  N02  0.020
 OUM  plan-3  H3   0.020
 OUM  plan-3  H4   0.020
 OUM  plan-3  H5   0.020
 OUM  plan-3  H6   0.020
 OUM  plan-4  C02  0.020
 OUM  plan-4  N02  0.020
 OUM  plan-4  H19  0.020
 OUM  plan-4  H20  0.020

