# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:17:25 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1Cc2cccc3CCCN(C1=N)c23
#
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
 U72  U72  3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine  ligand  30  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U72
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
 U72  C2   C  C     0   0.632   -7.3363  -0.1202  -5.7169
 U72  C7   C  CR6   0   0.041   -9.1821  -2.2475  -5.9794
 U72  C8   C  CR16  0  -0.337  -10.1775  -3.1480  -6.3199
 U72  C9   C  CR16  0  -0.255   -9.9414  -4.1213  -7.2808
 U72  C10  C  CR16  0  -0.339   -8.6985  -4.1782  -7.8946
 U72  C11  C  CR6   0   0.054   -7.6937  -3.2678  -7.5907
 U72  C12  C  CH2   0  -0.485   -6.3358  -3.3424  -8.2216
 U72  C14  C  CH2   0  -0.254   -5.6105  -1.4696  -6.7530
 U72  C15  C  CH2   0  -0.487   -5.3011  -2.8812  -7.2086
 U72  N1   N  NT    0  -0.614   -6.9804  -1.3474  -6.2623
 U72  N3   N  NT    0  -0.489   -8.6481  -0.0095  -5.3224
 U72  C4   C  CH2   0  -0.327   -9.3380  -1.2173  -4.9114
 U72  N5   N  N     0  -0.725   -6.4457   0.7990  -5.6655
 U72  C6   C  CR6   0   0.360   -7.9468  -2.2866  -6.6250
 U72  H1   H  HCR6  0   0.246  -11.1359  -3.0946  -5.8169
 U72  H2   H  HCR6  0   0.246  -10.7126  -4.8348  -7.5388
 U72  H3   H  HCR6  0   0.245   -8.4957  -4.9467  -8.6317
 U72  H4   H  HCH2  0   0.254   -6.1344  -4.3603  -8.5595
 U72  H5   H  HCH2  0   0.245   -6.2888  -2.7027  -9.1092
 U72  H6   H  HCH3  0   0.258  -10.1507   1.1999  -4.5773
 U72  H7   H  HCH3  0   0.231   -8.6259   1.3738  -3.7027
 U72  H8   H  HCH3  0   0.250   -8.8258   2.0786  -5.3178
 U72  H9   H  HCH2  0   0.248   -4.9306  -1.1706  -5.9561
 U72  H10  H  HCH2  0   0.227   -5.4492  -0.7738  -7.5818
 U72  H11  H  HCH2  0   0.237   -5.2900  -3.5623  -6.3536
 U72  H12  H  HCH2  0   0.252   -4.2986  -2.8880  -7.6379
 U72  H13  H  HCH2  0   0.262  -10.3916  -0.9816  -4.7618
 U72  H14  H  H     0   0.339   -6.7789   1.6244  -5.1861
 U72  H16  H  HCH2  0   0.241   -8.9573  -1.5933  -3.9500
 U72  C13  C  CH3   0  -0.555   -9.0693   1.2200  -4.6928

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
 U72  C12  C11  single    1.499  0.020  1.499
 U72  C12  C15  single    1.520  0.020  1.520
 U72  C10  C11  aromatic  1.390  0.020  1.390
 U72  C10  C9   aromatic  1.387  0.020  1.387
 U72  C11  C6   aromatic  1.400  0.020  1.400
 U72  C15  C14  single    1.515  0.020  1.515
 U72  C9   C8   aromatic  1.388  0.020  1.388
 U72  C14  N1   single    1.460  0.020  1.460
 U72  C6   N1   single    1.396  0.020  1.396
 U72  C6   C7   aromatic  1.394  0.020  1.394
 U72  N1   C2   single    1.389  0.020  1.389
 U72  C8   C7   aromatic  1.385  0.020  1.385
 U72  C7   C4   single    1.492  0.020  1.492
 U72  C2   N5   double    1.281  0.020  1.281
 U72  C2   N3   single    1.374  0.020  1.374
 U72  C4   N3   single    1.450  0.020  1.450
 U72  N3   C13  single    1.444  0.020  1.444
 U72  C8   H1   single    0.930  0.020  1.080
 U72  C9   H2   single    0.930  0.020  1.080
 U72  C10  H3   single    0.930  0.020  1.080
 U72  C12  H4   single    0.970  0.020  1.090
 U72  C12  H5   single    0.970  0.020  1.090
 U72  C13  H6   single    0.970  0.020  1.090
 U72  C13  H7   single    0.970  0.020  1.090
 U72  C13  H8   single    0.970  0.020  1.090
 U72  C14  H9   single    0.970  0.020  1.090
 U72  C14  H10  single    0.970  0.020  1.090
 U72  C15  H11  single    0.970  0.020  1.090
 U72  C15  H12  single    0.970  0.020  1.090
 U72  C4   H13  single    0.970  0.020  1.090
 U72  N5   H14  single    0.890  0.020  1.040
 U72  C4   H16  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
 U72  N5   C2   N3   126.47  3.000
 U72  N3   C2   N1   115.37  3.000
 U72  N5   C2   N1   118.13  3.000
 U72  C6   C7   C4   116.32  3.000
 U72  C4   C7   C8   123.35  3.000
 U72  C6   C7   C8   120.32  3.000
 U72  H1   C8   C9   120.42  3.000
 U72  H1   C8   C7   119.31  3.000
 U72  C9   C8   C7   120.25  3.000
 U72  H2   C9   C10  120.40  3.000
 U72  H2   C9   C8   120.42  3.000
 U72  C10  C9   C8   119.18  3.000
 U72  H3   C10  C11  118.55  3.000
 U72  H3   C10  C9   119.84  3.000
 U72  C11  C10  C9   121.61  3.000
 U72  C6   C11  C12  119.28  3.000
 U72  C6   C11  C10  118.64  3.000
 U72  C12  C11  C10  122.02  3.000
 U72  H5   C12  H4   106.62  3.000
 U72  H5   C12  C15  109.50  3.000
 U72  H4   C12  C15  111.34  3.000
 U72  H5   C12  C11  110.54  3.000
 U72  H4   C12  C11  110.12  3.000
 U72  C15  C12  C11  108.72  3.000
 U72  H10  C14  H9   106.72  3.000
 U72  H10  C14  N1   109.85  3.000
 U72  H9   C14  N1   108.47  3.000
 U72  H10  C14  C15  109.55  3.000
 U72  H9   C14  C15  110.38  3.000
 U72  N1   C14  C15  111.75  3.000
 U72  H12  C15  H11  107.14  3.000
 U72  H12  C15  C14  108.17  3.000
 U72  H11  C15  C14  110.33  3.000
 U72  H12  C15  C12  111.19  3.000
 U72  H11  C15  C12  109.83  3.000
 U72  C14  C15  C12  110.13  3.000
 U72  C6   N1   C14  120.40  3.000
 U72  C6   N1   C2   121.27  3.000
 U72  C14  N1   C2   116.50  3.000
 U72  C4   N3   C13  116.53  3.000
 U72  C13  N3   C2   118.17  3.000
 U72  C4   N3   C2   117.93  3.000
 U72  H16  C4   H13  106.77  3.000
 U72  H16  C4   N3   111.57  3.000
 U72  H13  C4   N3   108.58  3.000
 U72  H16  C4   C7   110.69  3.000
 U72  H13  C4   C7   110.40  3.000
 U72  N3   C4   C7   108.81  3.000
 U72  H14  N5   C2   112.07  3.000
 U72  N1   C6   C11  121.72  3.000
 U72  N1   C6   C7   118.32  3.000
 U72  C11  C6   C7   119.95  3.000
 U72  H8   C13  H7   108.51  3.000
 U72  H8   C13  H6   107.31  3.000
 U72  H7   C13  H6   108.00  3.000
 U72  H8   C13  N3   110.83  3.000
 U72  H7   C13  N3   113.30  3.000
 U72  H6   C13  N3   108.69  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
 U72  CONST_01  C10  C11  C6   C7      0.00   0.0  0
 U72  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 U72  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 U72  CONST_04  C11  C6   C7   C8      0.00   0.0  0
 U72  CONST_05  C6   C11  C10  C9      0.00   0.0  0
 U72  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 U72  CONST_07  N3   C2   N1   C14   180.00   0.0  0
 U72  CONST_09  C6   N1   C2   N3      0.00   0.0  0
 U72  CONST_10  N1   C2   N3   C13   180.00   0.0  0
 U72  CONST_11  N5   C2   N1   C14     0.00   0.0  0
 U72  CONST_13  C6   N1   C2   N5    180.00   0.0  0
 U72  CONST_14  H2   C9   C8   C7    180.00   0.0  0
 U72  CONST_15  H3   C10  C9   C8    180.00   0.0  0
 U72  CONST_16  H1   C8   C9   C10   180.00   0.0  0
 U72  CONST_17  N5   C2   N3   C13     0.00   0.0  0
 U72  CONST_18  H14  N5   C2   N1    180.00   0.0  0
 U72  Var_01    C15  C14  N1   C2    174.88  30.0  1
 U72  Var_02    C15  C12  C11  C10  -146.14  30.0  1
 U72  Var_03    C14  C15  C12  C11   -58.22  30.0  1
 U72  Var_04    N1   C14  C15  C12    53.66  30.0  1
 U72  Var_05    H13  C4   N3   C2   -172.46  30.0  1
 U72  Var_06    H6   C13  N3   C2    171.86  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
 U72  plan-1  C2   0.020
 U72  plan-1  C7   0.020
 U72  plan-1  C8   0.020
 U72  plan-1  C9   0.020
 U72  plan-1  C10  0.020
 U72  plan-1  C11  0.020
 U72  plan-1  C12  0.020
 U72  plan-1  C14  0.020
 U72  plan-1  N1   0.020
 U72  plan-1  N3   0.020
 U72  plan-1  C4   0.020
 U72  plan-1  N5   0.020
 U72  plan-1  C6   0.020
 U72  plan-1  H1   0.020
 U72  plan-1  H2   0.020
 U72  plan-1  H3   0.020
 U72  plan-1  H14  0.020
 U72  plan-1  C13  0.020

