# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 05:58:49 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCc1oc2c3ccccc3nc(N)c2n1
#
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
 D80  D80  2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine  ligand  33  18  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_D80
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
 D80  NAR  N  NH2   0  -0.830  -1.2823   3.4721  -0.0560
 D80  CAG  C  CR6   0   0.390  -1.3973   2.1306  -0.0558
 D80  NAI  N  N     0  -0.515  -2.5608   1.5667   0.1694
 D80  CAA  C  CR66  0   0.183  -2.6809   0.2114   0.2100
 D80  CAC  C  CR16  0  -0.302  -3.9552  -0.3408   0.4574
 D80  CAE  C  CR16  0  -0.255  -4.1392  -1.7012   0.5070
 D80  CAF  C  CR16  0  -0.270  -3.0626  -2.5829   0.3131
 D80  CAD  C  CR16  0  -0.306  -1.8058  -2.0852   0.0711
 D80  CAB  C  CR66  0  -0.026  -1.6027  -0.6967   0.0169
 D80  CAJ  C  CR56  0   0.431  -0.3805  -0.0404  -0.2240
 D80  OAM  O  O     0  -0.428   0.8341  -0.5694  -0.4552
 D80  CAH  C  CR56  0  -0.004  -0.2481   1.3144  -0.2657
 D80  NAK  N  N     0  -0.433   1.0675   1.6350  -0.5268
 D80  CAL  C  CR5   0   0.488   1.6609   0.4980  -0.6301
 D80  CAN  C  CH2   0  -0.555   3.0917   0.2139  -0.8833
 D80  CAO  C  CH2   0  -0.424   3.7956  -0.4165   0.3227
 D80  CAP  C  CH2   0  -0.425   5.2618  -0.7132   0.0347
 D80  CAQ  C  CH3   0  -0.664   5.9724  -1.3345   1.2287
 D80  H1   H  HNH2  0   0.396  -2.1213   4.0265  -0.0798
 D80  H2   H  HNH2  0   0.404  -0.4491   3.8991  -0.4223
 D80  H3   H  HCR6  0   0.256  -4.7871   0.3356   0.6077
 D80  H4   H  HCR6  0   0.259  -5.1271  -2.0994   0.6996
 D80  H5   H  HCR6  0   0.259  -3.2242  -3.6517   0.3548
 D80  H6   H  HCR6  0   0.260  -0.9702  -2.7572  -0.0776
 D80  H7   H  HCH2  0   0.269   3.1759  -0.4492  -1.7494
 D80  H8   H  HCH2  0   0.270   3.5719   1.1559  -1.1496
 D80  H9   H  HCH2  0   0.234   3.7184   0.2595   1.1792
 D80  H10  H  HCH2  0   0.232   3.2874  -1.3420   0.6061
 D80  H11  H  HCH2  0   0.220   5.3318  -1.3863  -0.8249
 D80  H12  H  HCH2  0   0.220   5.7701   0.2105  -0.2572
 D80  H13  H  HCH3  0   0.230   7.0107  -1.5701   0.9940
 D80  H14  H  HCH3  0   0.219   5.9727  -0.6593   2.0861
 D80  H15  H  HCH3  0   0.219   5.4849  -2.2608   1.5374

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
 D80  CAF  CAD  aromatic  1.373  0.020  1.373
 D80  CAF  CAE  aromatic  1.405  0.020  1.405
 D80  CAD  CAB  aromatic  1.404  0.020  1.404
 D80  OAM  CAL  aromatic  1.362  0.020  1.362
 D80  OAM  CAJ  aromatic  1.345  0.020  1.345
 D80  CAN  CAO  single    1.532  0.020  1.532
 D80  CAN  CAL  single    1.481  0.020  1.481
 D80  CAO  CAP  single    1.523  0.020  1.523
 D80  CAE  CAC  aromatic  1.374  0.020  1.374
 D80  CAL  NAK  aromatic  1.287  0.020  1.287
 D80  CAB  CAJ  aromatic  1.408  0.020  1.408
 D80  CAB  CAA  aromatic  1.423  0.020  1.423
 D80  CAJ  CAH  aromatic  1.362  0.020  1.362
 D80  CAC  CAA  aromatic  1.411  0.020  1.411
 D80  CAA  NAI  aromatic  1.361  0.020  1.361
 D80  NAK  CAH  aromatic  1.379  0.020  1.379
 D80  CAH  CAG  aromatic  1.425  0.020  1.425
 D80  CAP  CAQ  single    1.522  0.020  1.522
 D80  NAI  CAG  aromatic  1.312  0.020  1.312
 D80  CAG  NAR  single    1.346  0.020  1.346
 D80  NAR  H1   single    0.890  0.020  1.040
 D80  NAR  H2   single    0.890  0.020  1.040
 D80  CAC  H3   single    0.930  0.020  1.080
 D80  CAE  H4   single    0.930  0.020  1.080
 D80  CAF  H5   single    0.930  0.020  1.080
 D80  CAD  H6   single    0.930  0.020  1.080
 D80  CAN  H7   single    0.970  0.020  1.090
 D80  CAN  H8   single    0.970  0.020  1.090
 D80  CAO  H9   single    0.970  0.020  1.090
 D80  CAO  H10  single    0.970  0.020  1.090
 D80  CAP  H11  single    0.970  0.020  1.090
 D80  CAP  H12  single    0.970  0.020  1.090
 D80  CAQ  H13  single    0.970  0.020  1.090
 D80  CAQ  H14  single    0.970  0.020  1.090
 D80  CAQ  H15  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
 D80  H2   NAR  H1   116.65  3.000
 D80  H2   NAR  CAG  119.61  3.000
 D80  H1   NAR  CAG  118.55  3.000
 D80  CAH  CAG  NAI  119.61  3.000
 D80  NAI  CAG  NAR  120.25  3.000
 D80  CAH  CAG  NAR  120.11  3.000
 D80  CAA  NAI  CAG  120.74  3.000
 D80  CAB  CAA  CAC  117.29  3.000
 D80  CAC  CAA  NAI  118.34  3.000
 D80  CAB  CAA  NAI  124.37  3.000
 D80  H3   CAC  CAE  120.72  3.000
 D80  H3   CAC  CAA  118.29  3.000
 D80  CAE  CAC  CAA  121.00  3.000
 D80  H4   CAE  CAF  119.54  3.000
 D80  H4   CAE  CAC  119.54  3.000
 D80  CAF  CAE  CAC  120.92  3.000
 D80  H5   CAF  CAD  120.11  3.000
 D80  H5   CAF  CAE  120.01  3.000
 D80  CAD  CAF  CAE  119.87  3.000
 D80  H6   CAD  CAB  119.79  3.000
 D80  H6   CAD  CAF  120.37  3.000
 D80  CAB  CAD  CAF  119.84  3.000
 D80  CAJ  CAB  CAD  126.37  3.000
 D80  CAJ  CAB  CAA  112.55  3.000
 D80  CAD  CAB  CAA  121.08  3.000
 D80  CAH  CAJ  OAM  107.36  3.000
 D80  CAH  CAJ  CAB  123.59  3.000
 D80  OAM  CAJ  CAB  129.05  3.000
 D80  CAL  OAM  CAJ  105.20  3.000
 D80  NAK  CAH  CAJ  109.25  3.000
 D80  NAK  CAH  CAG  131.61  3.000
 D80  CAJ  CAH  CAG  119.13  3.000
 D80  CAL  NAK  CAH  104.47  3.000
 D80  CAN  CAL  NAK  128.98  3.000
 D80  NAK  CAL  OAM  113.72  3.000
 D80  CAN  CAL  OAM  117.29  3.000
 D80  H8   CAN  H7   107.24  3.000
 D80  H8   CAN  CAO  110.20  3.000
 D80  H7   CAN  CAO  109.78  3.000
 D80  H8   CAN  CAL  107.56  3.000
 D80  H7   CAN  CAL  109.03  3.000
 D80  CAO  CAN  CAL  112.85  3.000
 D80  H10  CAO  H9   106.70  3.000
 D80  H10  CAO  CAP  109.36  3.000
 D80  H9   CAO  CAP  109.65  3.000
 D80  H10  CAO  CAN  109.80  3.000
 D80  H9   CAO  CAN  109.25  3.000
 D80  CAP  CAO  CAN  111.93  3.000
 D80  H12  CAP  H11  106.26  3.000
 D80  H12  CAP  CAQ  109.70  3.000
 D80  H11  CAP  CAQ  109.60  3.000
 D80  H12  CAP  CAO  109.46  3.000
 D80  H11  CAP  CAO  109.27  3.000
 D80  CAQ  CAP  CAO  112.37  3.000
 D80  H15  CAQ  H14  107.64  3.000
 D80  H15  CAQ  H13  107.64  3.000
 D80  H14  CAQ  H13  107.61  3.000
 D80  H15  CAQ  CAP  111.09  3.000
 D80  H14  CAQ  CAP  111.34  3.000
 D80  H13  CAQ  CAP  111.34  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
 D80  CONST_01  OAM  CAJ  CAH  CAG  180.00   0.0  0
 D80  CONST_02  CAB  CAJ  CAH  CAG    0.00   0.0  0
 D80  CONST_03  CAL  NAK  CAH  CAG  180.00   0.0  0
 D80  CONST_04  CAB  CAA  NAI  CAG    0.00   0.0  0
 D80  CONST_05  CAC  CAA  NAI  CAG  180.00   0.0  0
 D80  CONST_06  CAD  CAB  CAA  NAI  180.00   0.0  0
 D80  CONST_07  CAJ  CAB  CAA  NAI    0.00   0.0  0
 D80  CONST_08  CAE  CAC  CAA  NAI  180.00   0.0  0
 D80  CONST_09  CAJ  CAH  CAG  NAI    0.00   0.0  0
 D80  CONST_10  NAK  CAH  CAG  NAI  180.00   0.0  0
 D80  CONST_11  CAF  CAD  CAB  CAA    0.00   0.0  0
 D80  CONST_12  OAM  CAJ  CAB  CAA  180.00   0.0  0
 D80  CONST_13  CAH  CAJ  CAB  CAA    0.00   0.0  0
 D80  CONST_14  CAF  CAE  CAC  CAA    0.00   0.0  0
 D80  CONST_15  CAH  CAG  NAI  CAA    0.00   0.0  0
 D80  CONST_16  CAD  CAF  CAE  CAC    0.00   0.0  0
 D80  CONST_17  CAD  CAB  CAA  CAC    0.00   0.0  0
 D80  CONST_18  CAJ  CAB  CAA  CAC  180.00   0.0  0
 D80  CONST_19  CAB  CAD  CAF  CAE    0.00   0.0  0
 D80  CONST_20  CAB  CAA  CAC  CAE    0.00   0.0  0
 D80  CONST_21  CAJ  CAB  CAD  CAF  180.00   0.0  0
 D80  CONST_22  OAM  CAJ  CAB  CAD    0.00   0.0  0
 D80  CONST_23  CAH  CAJ  CAB  CAD  180.00   0.0  0
 D80  CONST_24  CAL  OAM  CAJ  CAB  180.00   0.0  0
 D80  CONST_25  NAK  CAH  CAJ  CAB  180.00   0.0  0
 D80  CONST_26  NAK  CAL  OAM  CAJ    0.00   0.0  0
 D80  CONST_27  CAL  NAK  CAH  CAJ    0.00   0.0  0
 D80  CONST_28  CAH  NAK  CAL  OAM    0.00   0.0  0
 D80  CONST_29  NAK  CAH  CAJ  OAM    0.00   0.0  0
 D80  CONST_30  CAL  OAM  CAJ  CAH    0.00   0.0  0
 D80  CONST_31  CAJ  CAH  CAG  NAR  180.00   0.0  0
 D80  CONST_32  NAK  CAH  CAG  NAR    0.00   0.0  0
 D80  CONST_33  CAA  NAI  CAG  NAR  180.00   0.0  0
 D80  CONST_34  CAN  CAL  OAM  CAJ  180.00   0.0  0
 D80  CONST_35  CAN  CAL  NAK  CAH  180.00   0.0  0
 D80  CONST_36  H3   CAC  CAA  NAI    0.00   0.0  0
 D80  CONST_37  H6   CAD  CAB  CAA  180.00   0.0  0
 D80  CONST_38  H4   CAE  CAC  CAA  180.00   0.0  0
 D80  CONST_39  H5   CAF  CAE  CAC  180.00   0.0  0
 D80  CONST_40  H1   NAR  CAG  NAI    0.00   0.0  0
 D80  CONST_41  H2   NAR  CAG  NAI  180.00   0.0  0
 D80  Var_01    CAO  CAN  CAL  OAM  -66.79  30.0  2
 D80  Var_02    CAP  CAO  CAN  CAL  179.40  30.0  3
 D80  Var_03    CAQ  CAP  CAO  CAN  179.76  30.0  3
 D80  Var_04    H13  CAQ  CAP  CAO  178.13  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
 D80  plan-1  NAR  0.020
 D80  plan-1  CAG  0.020
 D80  plan-1  NAI  0.020
 D80  plan-1  CAA  0.020
 D80  plan-1  CAC  0.020
 D80  plan-1  CAE  0.020
 D80  plan-1  CAF  0.020
 D80  plan-1  CAD  0.020
 D80  plan-1  CAB  0.020
 D80  plan-1  CAJ  0.020
 D80  plan-1  OAM  0.020
 D80  plan-1  CAH  0.020
 D80  plan-1  NAK  0.020
 D80  plan-1  CAL  0.020
 D80  plan-1  CAN  0.020
 D80  plan-1  H3   0.020
 D80  plan-1  H4   0.020
 D80  plan-1  H5   0.020
 D80  plan-1  H6   0.020
 D80  plan-2  NAR  0.020
 D80  plan-2  CAG  0.020
 D80  plan-2  H1   0.020
 D80  plan-2  H2   0.020

