# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:19:20 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O
#
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
 E88  E88  '(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid'  ligand  50  27  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E88
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
 E88  N1   N  NH1   0  -0.677  -2.0807  -1.1340  -0.4451
 E88  C5   C  CH1   0  -0.300  -4.0553  -2.5267  -0.7640
 E88  C7   C  CH3   0  -0.653  -5.5407  -2.5176  -1.1070
 E88  C15  C  C     0   0.543  -4.0774  -0.5042   0.7714
 E88  C21  C  CR66  0   0.267  -1.1801   2.2374  -0.1812
 E88  C22  C  CR66  0  -0.065   0.2304   2.1669  -0.1647
 E88  C28  C  CR16  0  -0.426   4.2838  -0.2806  -0.1035
 E88  O17  O  OH1   0  -0.589  -5.2071   0.1548   0.5515
 E88  O16  O  O     0  -0.441  -3.5878  -0.6420   1.8626
 E88  C3   C  CH1   0  -0.121  -3.5123  -1.1030  -0.5080
 E88  C11  C  CH3   0  -0.658  -3.7691  -3.5062   0.3710
 E88  C19  C  CR6   0   0.604  -1.3379  -0.0134  -0.3462
 E88  N24  N  N     0  -0.529  -0.0015  -0.2155  -0.3340
 E88  C23  C  CR6   0   0.548   0.7780   0.8300  -0.2428
 E88  C43  C  CR16  0  -0.312   0.9847   3.3503  -0.0846
 E88  C45  C  CR16  0  -0.265   0.3647   4.5738  -0.0130
 E88  C47  C  CR16  0  -0.246  -1.0371   4.6455  -0.0201
 E88  C49  C  CR16  0  -0.320  -1.7944   3.5048  -0.1024
 E88  N20  N  N     0  -0.534  -1.9629   1.1367  -0.2726
 E88  N25  N  NH1   0  -0.785   2.1196   0.6694  -0.2169
 E88  C27  C  CR6   0   0.399   2.9117  -0.4802  -0.2957
 E88  C35  C  CR16  0  -0.326   2.4408  -1.7661  -0.5594
 E88  C33  C  CR16  0  -0.234   3.3497  -2.8157  -0.6213
 E88  C31  C  CR16  0  -0.321   4.7045  -2.6141  -0.4243
 E88  C30  C  CR6   0   0.092   5.1850  -1.3305  -0.1670
 E88  C37  C  CH2   0  -0.327   6.6663  -1.1040   0.0120
 E88  N40  N  NH2   0  -0.797   6.9638   0.1106   0.7462
 E88  H1   H  HNH1  0   0.397  -1.5918  -2.0106  -0.5158
 E88  H2   H  HCH1  0   0.257  -3.5145  -2.8679  -1.6535
 E88  H3   H  HCH3  0   0.234  -5.7661  -1.8091  -1.9048
 E88  H4   H  HCH3  0   0.237  -5.8469  -3.5082  -1.4436
 E88  H5   H  HCH3  0   0.226  -6.1586  -2.2613  -0.2457
 E88  H6   H  HCR6  0   0.262   4.6557   0.7152   0.1086
 E88  H7   H  HOH1  0   0.479  -5.5717   0.4756   1.3902
 E88  H8   H  HCH1  0   0.274  -3.8350  -0.4748  -1.3451
 E88  H9   H  HCH3  0   0.227  -4.3256  -3.2508   1.2739
 E88  H10  H  HCH3  0   0.238  -4.0733  -4.5099   0.0734
 E88  H11  H  HCH3  0   0.231  -2.7123  -3.5543   0.6354
 E88  H12  H  HCR6  0   0.254   2.0673   3.3317  -0.0824
 E88  H13  H  HCR6  0   0.263   0.9562   5.4769   0.0475
 E88  H14  H  HCR6  0   0.263  -1.5238   5.6107   0.0385
 E88  H15  H  HCR6  0   0.256  -2.8757   3.5521  -0.1108
 E88  H16  H  HNH1  0   0.428   2.6589   1.5092  -0.0854
 E88  H17  H  HCR6  0   0.287   1.3905  -1.9505  -0.7055
 E88  H18  H  HCR6  0   0.253   2.9792  -3.8128  -0.8223
 E88  H19  H  HCR6  0   0.245   5.3912  -3.4513  -0.4656
 E88  H20  H  HCH2  0   0.217   7.1009  -2.0104   0.4547
 E88  H21  H  HCH2  0   0.245   7.1205  -1.0140  -0.9794
 E88  H22  H  HNH2  0   0.345   6.7291  -0.0130   1.7230
 E88  H23  H  HNH2  0   0.357   7.9598   0.2837   0.7157

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
 E88  C7   C5   single    1.525  0.020  1.525
 E88  C37  N40  single    1.450  0.020  1.450
 E88  C37  C30  single    1.509  0.020  1.509
 E88  C5   C3   single    1.545  0.020  1.545
 E88  C5   C11  single    1.526  0.020  1.526
 E88  C30  C28  aromatic  1.385  0.020  1.385
 E88  C30  C31  aromatic  1.395  0.020  1.395
 E88  C28  C27  aromatic  1.400  0.020  1.400
 E88  N1   C3   single    1.433  0.020  1.433
 E88  N1   C19  single    1.348  0.020  1.348
 E88  C3   C15  single    1.521  0.020  1.521
 E88  C31  C33  aromatic  1.384  0.020  1.384
 E88  C19  N24  aromatic  1.352  0.020  1.352
 E88  C19  N20  aromatic  1.311  0.020  1.311
 E88  N24  C23  aromatic  1.307  0.020  1.307
 E88  C27  N25  single    1.398  0.020  1.398
 E88  C27  C35  aromatic  1.395  0.020  1.395
 E88  N25  C23  single    1.351  0.020  1.351
 E88  N20  C21  aromatic  1.354  0.020  1.354
 E88  C23  C22  aromatic  1.447  0.020  1.447
 E88  C33  C35  aromatic  1.390  0.020  1.390
 E88  C21  C22  aromatic  1.412  0.020  1.412
 E88  C21  C49  aromatic  1.411  0.020  1.411
 E88  C22  C43  aromatic  1.406  0.020  1.406
 E88  C49  C47  aromatic  1.372  0.020  1.372
 E88  C43  C45  aromatic  1.373  0.020  1.373
 E88  C47  C45  aromatic  1.404  0.020  1.404
 E88  C15  O16  double    1.204  0.020  1.204
 E88  C15  O17  single    1.326  0.020  1.326
 E88  N1   H1   single    0.860  0.020  1.020
 E88  C5   H2   single    0.970  0.020  1.090
 E88  C7   H3   single    0.970  0.020  1.090
 E88  C7   H4   single    0.970  0.020  1.090
 E88  C7   H5   single    0.970  0.020  1.090
 E88  C28  H6   single    0.930  0.020  1.080
 E88  O17  H7   single    0.850  0.020  0.980
 E88  C3   H8   single    0.970  0.020  1.090
 E88  C11  H9   single    0.970  0.020  1.090
 E88  C11  H10  single    0.970  0.020  1.090
 E88  C11  H11  single    0.970  0.020  1.090
 E88  C43  H12  single    0.930  0.020  1.080
 E88  C45  H13  single    0.930  0.020  1.080
 E88  C47  H14  single    0.930  0.020  1.080
 E88  C49  H15  single    0.930  0.020  1.080
 E88  N25  H16  single    0.860  0.020  1.020
 E88  C35  H17  single    0.930  0.020  1.080
 E88  C33  H18  single    0.930  0.020  1.080
 E88  C31  H19  single    0.930  0.020  1.080
 E88  C37  H20  single    0.970  0.020  1.090
 E88  C37  H21  single    0.970  0.020  1.090
 E88  N40  H22  single    0.890  0.020  1.040
 E88  N40  H23  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
 E88  H1   N1   C19  117.49  3.000
 E88  H1   N1   C3   120.07  3.000
 E88  C19  N1   C3   122.38  3.000
 E88  H2   C5   C11  108.14  3.000
 E88  H2   C5   C3   104.36  3.000
 E88  C11  C5   C3   113.72  3.000
 E88  H2   C5   C7   107.47  3.000
 E88  C11  C5   C7   110.72  3.000
 E88  C3   C5   C7   111.98  3.000
 E88  H5   C7   H4   107.36  3.000
 E88  H5   C7   H3   107.94  3.000
 E88  H4   C7   H3   107.85  3.000
 E88  H5   C7   C5   112.07  3.000
 E88  H4   C7   C5   109.73  3.000
 E88  H3   C7   C5   111.70  3.000
 E88  C3   C15  O16  124.48  3.000
 E88  O16  C15  O17  123.61  3.000
 E88  C3   C15  O17  111.87  3.000
 E88  N20  C21  C49  118.85  3.000
 E88  C49  C21  C22  118.63  3.000
 E88  N20  C21  C22  122.52  3.000
 E88  C43  C22  C23  125.30  3.000
 E88  C43  C22  C21  119.64  3.000
 E88  C23  C22  C21  115.06  3.000
 E88  H6   C28  C30  118.82  3.000
 E88  H6   C28  C27  119.62  3.000
 E88  C30  C28  C27  121.56  3.000
 E88  H7   O17  C15  109.97  3.000
 E88  H8   C3   C15  107.91  3.000
 E88  H8   C3   C5   107.35  3.000
 E88  C15  C3   C5   111.81  3.000
 E88  H8   C3   N1   109.89  3.000
 E88  C15  C3   N1   110.04  3.000
 E88  C5   C3   N1   109.77  3.000
 E88  H11  C11  H10  107.21  3.000
 E88  H11  C11  H9   107.70  3.000
 E88  H10  C11  H9   107.41  3.000
 E88  H11  C11  C5   112.98  3.000
 E88  H10  C11  C5   109.60  3.000
 E88  H9   C11  C5   111.69  3.000
 E88  N20  C19  N24  127.01  3.000
 E88  N20  C19  N1   118.08  3.000
 E88  N24  C19  N1   114.91  3.000
 E88  C23  N24  C19  118.07  3.000
 E88  N25  C23  N24  119.88  3.000
 E88  N25  C23  C22  118.98  3.000
 E88  N24  C23  C22  121.14  3.000
 E88  H12  C43  C45  117.81  3.000
 E88  H12  C43  C22  121.49  3.000
 E88  C45  C43  C22  120.71  3.000
 E88  H13  C45  C47  120.26  3.000
 E88  H13  C45  C43  120.00  3.000
 E88  C47  C45  C43  119.74  3.000
 E88  H14  C47  C49  119.77  3.000
 E88  H14  C47  C45  119.62  3.000
 E88  C49  C47  C45  120.61  3.000
 E88  H15  C49  C47  121.04  3.000
 E88  H15  C49  C21  118.29  3.000
 E88  C47  C49  C21  120.67  3.000
 E88  C19  N20  C21  116.20  3.000
 E88  H16  N25  C27  112.93  3.000
 E88  H16  N25  C23  115.80  3.000
 E88  C27  N25  C23  131.22  3.000
 E88  C35  C27  N25  125.27  3.000
 E88  C35  C27  C28  119.24  3.000
 E88  N25  C27  C28  115.49  3.000
 E88  H17  C35  C33  120.18  3.000
 E88  H17  C35  C27  120.87  3.000
 E88  C33  C35  C27  118.94  3.000
 E88  H18  C33  C31  119.71  3.000
 E88  H18  C33  C35  118.69  3.000
 E88  C31  C33  C35  121.60  3.000
 E88  H19  C31  C30  119.99  3.000
 E88  H19  C31  C33  120.16  3.000
 E88  C30  C31  C33  119.84  3.000
 E88  C37  C30  C31  119.88  3.000
 E88  C31  C30  C28  118.82  3.000
 E88  C37  C30  C28  121.29  3.000
 E88  H21  C37  H20  105.60  3.000
 E88  H21  C37  N40  107.74  3.000
 E88  H20  C37  N40  113.95  3.000
 E88  H21  C37  C30  108.20  3.000
 E88  H20  C37  C30  108.20  3.000
 E88  N40  C37  C30  112.78  3.000
 E88  H23  N40  H22  106.16  3.000
 E88  H23  N40  C37  109.28  3.000
 E88  H22  N40  C37  109.80  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
 E88  CONST_01  N24  C19  N20  C21     0.00   0.0  0
 E88  CONST_02  N24  C23  C22  C21     0.00   0.0  0
 E88  CONST_03  C45  C43  C22  C21     0.00   0.0  0
 E88  CONST_04  C45  C47  C49  C21     0.00   0.0  0
 E88  CONST_05  C19  N24  C23  C22     0.00   0.0  0
 E88  CONST_06  C19  N20  C21  C22     0.00   0.0  0
 E88  CONST_07  C47  C49  C21  C22     0.00   0.0  0
 E88  CONST_08  C47  C45  C43  C22     0.00   0.0  0
 E88  CONST_09  C33  C31  C30  C28     0.00   0.0  0
 E88  CONST_10  C33  C35  C27  C28     0.00   0.0  0
 E88  CONST_11  C49  C21  N20  C19   180.00   0.0  0
 E88  CONST_12  C43  C22  C23  N24   180.00   0.0  0
 E88  CONST_13  N20  C19  N24  C23     0.00   0.0  0
 E88  CONST_14  N20  C21  C22  C23     0.00   0.0  0
 E88  CONST_15  C49  C21  C22  C23   180.00   0.0  0
 E88  CONST_16  C45  C43  C22  C23   180.00   0.0  0
 E88  CONST_17  N20  C21  C22  C43   180.00   0.0  0
 E88  CONST_18  C49  C21  C22  C43     0.00   0.0  0
 E88  CONST_19  C49  C47  C45  C43     0.00   0.0  0
 E88  CONST_20  N20  C21  C49  C47   180.00   0.0  0
 E88  CONST_21  C31  C30  C28  C27     0.00   0.0  0
 E88  CONST_22  C31  C33  C35  C27     0.00   0.0  0
 E88  CONST_23  C30  C28  C27  C35     0.00   0.0  0
 E88  CONST_24  C30  C31  C33  C35     0.00   0.0  0
 E88  CONST_25  C23  N24  C19  N1    180.00   0.0  0
 E88  CONST_26  C21  N20  C19  N1    180.00   0.0  0
 E88  CONST_27  N25  C23  C22  C21   180.00   0.0  0
 E88  CONST_28  N25  C23  N24  C19   180.00   0.0  0
 E88  CONST_29  N25  C23  C22  C43     0.00   0.0  0
 E88  CONST_30  C30  C28  C27  N25   180.00   0.0  0
 E88  CONST_31  C33  C35  C27  N25   180.00   0.0  0
 E88  CONST_32  C37  C30  C28  C27   180.00   0.0  0
 E88  CONST_33  C37  C30  C31  C33   180.00   0.0  0
 E88  CONST_34  H12  C43  C22  C21   180.00   0.0  0
 E88  CONST_35  H14  C47  C49  C21   180.00   0.0  0
 E88  CONST_36  H15  C49  C21  C22   180.00   0.0  0
 E88  CONST_37  H13  C45  C43  C22   180.00   0.0  0
 E88  CONST_38  H19  C31  C30  C28   180.00   0.0  0
 E88  CONST_39  H17  C35  C27  C28   180.00   0.0  0
 E88  CONST_40  H18  C33  C35  C27   180.00   0.0  0
 E88  CONST_41  H6   C28  C27  C35   180.00   0.0  0
 E88  CONST_42  N24  C19  N1   C3    180.00   0.0  0
 E88  CONST_43  N20  C19  N1   C3      0.00   0.0  0
 E88  CONST_44  H1   N1   C19  N24     0.00   0.0  0
 E88  CONST_45  H7   O17  C15  O16     0.00   0.0  0
 E88  Var_01    C27  N25  C23  C22  -178.88  30.0  2
 E88  Var_02    C23  N25  C27  C28  -173.98  30.0  2
 E88  Var_03    N40  C37  C30  C28    22.92  30.0  2
 E88  Var_04    H22  N40  C37  C30    72.38  30.0  3
 E88  Var_05    H9   C11  C5   C7    -59.36  30.0  3
 E88  Var_06    H3   C7   C5   C3     50.92  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
 E88  chir_01  C3  C5  N1  C15  positiv

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
 E88  plan-1  C28  0.020
 E88  plan-1  N25  0.020
 E88  plan-1  C27  0.020
 E88  plan-1  C35  0.020
 E88  plan-1  C33  0.020
 E88  plan-1  C31  0.020
 E88  plan-1  C30  0.020
 E88  plan-1  C37  0.020
 E88  plan-1  H6   0.020
 E88  plan-1  H17  0.020
 E88  plan-1  H18  0.020
 E88  plan-1  H19  0.020
 E88  plan-2  N1   0.020
 E88  plan-2  C21  0.020
 E88  plan-2  C22  0.020
 E88  plan-2  C19  0.020
 E88  plan-2  N24  0.020
 E88  plan-2  C23  0.020
 E88  plan-2  C43  0.020
 E88  plan-2  C45  0.020
 E88  plan-2  C47  0.020
 E88  plan-2  C49  0.020
 E88  plan-2  N20  0.020
 E88  plan-2  N25  0.020
 E88  plan-2  H12  0.020
 E88  plan-2  H13  0.020
 E88  plan-2  H14  0.020
 E88  plan-2  H15  0.020
 E88  plan-3  N1   0.020
 E88  plan-3  C3   0.020
 E88  plan-3  C19  0.020
 E88  plan-3  H1   0.020
 E88  plan-4  C15  0.020
 E88  plan-4  O17  0.020
 E88  plan-4  O16  0.020
 E88  plan-4  C3   0.020
 E88  plan-4  H7   0.020

