# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 18:14:46 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(C)c2cc(CN)ccc12
#
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
 UFO  UFO  1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine  ligand  31  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UFO
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
 UFO  C2    C  CR6   0   0.080   2.0719  -0.0808  -0.1684
 UFO  C1    C  CR16  0  -0.445   1.0834   0.9036  -0.1674
 UFO  C5    C  CR6   0   0.314  -0.6711  -0.7551   0.0084
 UFO  C4    C  CR16  0  -0.368   0.3277  -1.7265   0.0359
 UFO  C3    C  CR16  0  -0.320   1.6785  -1.4022  -0.0553
 UFO  N14   N  NH2   0  -0.793   4.4079  -0.5434   0.4403
 UFO  C13   C  CH2   0  -0.337   3.5197   0.3106  -0.3309
 UFO  N7    N  NT    0  -0.505  -2.0180  -1.0833   0.0309
 UFO  C12   C  CH3   0  -0.535  -2.4096  -2.4380   0.3213
 UFO  C8    C  CH2   0  -0.296  -2.9386  -0.0449   0.4248
 UFO  C9    C  CH2   0  -0.298  -2.5910   1.2354  -0.3014
 UFO  N10   N  NT    0  -0.507  -1.2325   1.6096   0.0101
 UFO  C11   C  CH3   0  -0.537  -0.8572   2.9673  -0.2912
 UFO  C6    C  CR6   0   0.347  -0.2750   0.6098  -0.0592
 UFO  H1    H  HCR6  0   0.249   1.3980   1.9369  -0.2448
 UFO  H4    H  HCR6  0   0.253   0.0593  -2.7704   0.1263
 UFO  H3    H  HCR6  0   0.230   2.4187  -2.1909  -0.0304
 UFO  HN14  H  HNH2  0   0.349   5.3684  -0.2935   0.2430
 UFO  HN1A  H  HNH2  0   0.340   4.2712  -0.3659   1.4275
 UFO  H13   H  HCH2  0   0.229   3.8007   0.2117  -1.3847
 UFO  H13A  H  HCH2  0   0.205   3.6219   1.3801  -0.0985
 UFO  H12   H  HCH3  0   0.217  -2.1145  -2.7740   1.3238
 UFO  H12A  H  HCH3  0   0.248  -3.4928  -2.5150   0.2460
 UFO  H12B  H  HCH3  0   0.239  -1.9855  -3.1352  -0.4025
 UFO  H8    H  HCH2  0   0.245  -3.9498  -0.3485   0.1507
 UFO  H8A   H  HCH2  0   0.221  -2.9336   0.1326   1.5093
 UFO  H9    H  HCH2  0   0.222  -2.7532   1.1033  -1.3801
 UFO  H9A   H  HCH2  0   0.245  -3.2597   2.0299   0.0327
 UFO  H11   H  HCH3  0   0.250  -1.7217   3.6120  -0.1443
 UFO  H11A  H  HCH3  0   0.240  -0.0749   3.3205   0.3817
 UFO  H11B  H  HCH3  0   0.218  -0.5042   3.1039  -1.3212

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
 UFO  C3   C2    aromatic  1.383  0.020  1.383
 UFO  C2   C1    aromatic  1.395  0.020  1.395
 UFO  C2   C13   single    1.509  0.020  1.509
 UFO  C6   C1    aromatic  1.394  0.020  1.394
 UFO  C1   H1    single    0.930  0.020  1.080
 UFO  N7   C5    single    1.386  0.020  1.386
 UFO  C4   C5    aromatic  1.394  0.020  1.394
 UFO  C5   C6    aromatic  1.423  0.020  1.423
 UFO  C4   C3    aromatic  1.392  0.020  1.392
 UFO  C4   H4    single    0.930  0.020  1.080
 UFO  C3   H3    single    0.930  0.020  1.080
 UFO  C13  N14   single    1.454  0.020  1.454
 UFO  N14  HN14  single    0.890  0.020  1.040
 UFO  N14  HN1A  single    0.890  0.020  1.040
 UFO  C13  H13   single    0.970  0.020  1.090
 UFO  C13  H13A  single    0.970  0.020  1.090
 UFO  C12  N7    single    1.440  0.020  1.440
 UFO  N7   C8    single    1.443  0.020  1.443
 UFO  C12  H12   single    0.970  0.020  1.090
 UFO  C12  H12A  single    0.970  0.020  1.090
 UFO  C12  H12B  single    0.970  0.020  1.090
 UFO  C8   C9    single    1.512  0.020  1.512
 UFO  C8   H8    single    0.970  0.020  1.090
 UFO  C8   H8A   single    0.970  0.020  1.090
 UFO  C9   N10   single    1.443  0.020  1.443
 UFO  C9   H9    single    0.970  0.020  1.090
 UFO  C9   H9A   single    0.970  0.020  1.090
 UFO  C6   N10   single    1.386  0.020  1.386
 UFO  N10  C11   single    1.440  0.020  1.440
 UFO  C11  H11   single    0.970  0.020  1.090
 UFO  C11  H11A  single    0.970  0.020  1.090
 UFO  C11  H11B  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
 UFO  C13   C2   C3    121.97  3.000
 UFO  C13   C2   C1    119.81  3.000
 UFO  C3    C2   C1    118.20  3.000
 UFO  H1    C1   C6    119.33  3.000
 UFO  H1    C1   C2    117.86  3.000
 UFO  C6    C1   C2    122.81  3.000
 UFO  C6    C5   N7    119.88  3.000
 UFO  C6    C5   C4    118.04  3.000
 UFO  N7    C5   C4    122.07  3.000
 UFO  H4    C4   C3    118.11  3.000
 UFO  H4    C4   C5    119.77  3.000
 UFO  C3    C4   C5    122.12  3.000
 UFO  H3    C3   C4    119.51  3.000
 UFO  H3    C3   C2    120.24  3.000
 UFO  C4    C3   C2    120.25  3.000
 UFO  HN1A  N14  HN14  105.95  3.000
 UFO  HN1A  N14  C13   109.38  3.000
 UFO  HN14  N14  C13   109.36  3.000
 UFO  H13A  C13  H13   105.51  3.000
 UFO  H13A  C13  N14   113.75  3.000
 UFO  H13   C13  N14   107.50  3.000
 UFO  H13A  C13  C2    108.59  3.000
 UFO  H13   C13  C2    109.06  3.000
 UFO  N14   C13  C2    112.14  3.000
 UFO  C8    N7   C12   116.65  3.000
 UFO  C8    N7   C5    117.01  3.000
 UFO  C12   N7   C5    119.35  3.000
 UFO  H12B  C12  H12A  107.20  3.000
 UFO  H12B  C12  H12   107.81  3.000
 UFO  H12A  C12  H12   108.00  3.000
 UFO  H12B  C12  N7    111.21  3.000
 UFO  H12A  C12  N7    108.86  3.000
 UFO  H12   C12  N7    113.52  3.000
 UFO  H8A   C8   H8    107.29  3.000
 UFO  H8A   C8   C9    109.64  3.000
 UFO  H8    C8   C9    109.15  3.000
 UFO  H8A   C8   N7    112.51  3.000
 UFO  H8    C8   N7    108.83  3.000
 UFO  C9    C8   N7    109.36  3.000
 UFO  H9A   C9   H9    107.32  3.000
 UFO  H9A   C9   N10   108.79  3.000
 UFO  H9    C9   N10   112.46  3.000
 UFO  H9A   C9   C8    109.18  3.000
 UFO  H9    C9   C8    109.62  3.000
 UFO  N10   C9   C8    109.41  3.000
 UFO  C6    N10  C11   119.30  3.000
 UFO  C11   N10  C9    116.40  3.000
 UFO  C6    N10  C9    116.90  3.000
 UFO  H11B  C11  H11A  107.94  3.000
 UFO  H11B  C11  H11   107.97  3.000
 UFO  H11A  C11  H11   107.13  3.000
 UFO  H11B  C11  N10   113.42  3.000
 UFO  H11A  C11  N10   111.29  3.000
 UFO  H11   C11  N10   108.85  3.000
 UFO  N10   C6   C5    119.82  3.000
 UFO  N10   C6   C1    121.67  3.000
 UFO  C5    C6   C1    118.50  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
 UFO  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 UFO  CONST_02  C5    C6   C1   C2     0.00   0.0  0
 UFO  CONST_03  C4    C3   C2   C1     0.00   0.0  0
 UFO  CONST_04  C4    C5   C6   C1     0.00   0.0  0
 UFO  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 UFO  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 UFO  CONST_07  C13   C2   C3   C4   180.00   0.0  0
 UFO  CONST_08  C6    C1   C2   C13  180.00   0.0  0
 UFO  CONST_09  H4    C4   C3   C2   180.00   0.0  0
 UFO  CONST_10  H3    C3   C2   C1   180.00   0.0  0
 UFO  CONST_11  H1    C1   C6   C5   180.00   0.0  0
 UFO  Var_01    C9    N10  C6   C1   161.01  30.0  1
 UFO  Var_02    C9    C8   N7   C5    46.19  30.0  1
 UFO  Var_03    C8    N7   C5   C4   160.73  30.0  1
 UFO  Var_04    N10   C9   C8   N7   -58.47  30.0  1
 UFO  Var_05    C6    N10  C9   C8    46.58  30.0  1
 UFO  Var_06    N14   C13  C2   C1   145.18  30.0  2
 UFO  Var_07    H12   C12  N7   C5    62.46  30.0  3
 UFO  Var_08    H11   C11  N10  C9    33.29  30.0  3
 UFO  Var_09    HN14  N14  C13  C2   175.45  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
 UFO  plan-1  C2   0.020
 UFO  plan-1  C1   0.020
 UFO  plan-1  C5   0.020
 UFO  plan-1  C4   0.020
 UFO  plan-1  C3   0.020
 UFO  plan-1  C13  0.020
 UFO  plan-1  N7   0.020
 UFO  plan-1  N10  0.020
 UFO  plan-1  C6   0.020
 UFO  plan-1  H1   0.020
 UFO  plan-1  H4   0.020
 UFO  plan-1  H3   0.020

