# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:14:16 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
#
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
 29N  29N  1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one  ligand  39  18  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_29N
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
 29N  N1   N  NR6   0  -0.466  -1.3611  -0.1745   1.0222
 29N  C2   C  C     0  -0.204  -0.8509   1.1040   1.4717
 29N  N3   N  NR6   0  -0.466   0.5277   1.2633   1.0511
 29N  C4   C  C     0  -0.208   1.3654   0.1763   1.5132
 29N  N5   N  NR6   0  -0.464   0.8283  -1.0901   1.0531
 29N  C6   C  C     0  -0.207  -0.5414  -1.2779   1.4836
 29N  C7   C  C     0   0.587  -2.2825  -0.3492   0.0317
 29N  C8   C  CH2   0  -0.606  -3.0224   0.8820  -0.4483
 29N  O9   O  O     0  -0.483  -2.5205  -1.4554  -0.4234
 29N  C10  C  C     0   0.586   1.4342  -1.7842   0.0456
 29N  C11  C  CH2   0  -0.605   0.7359  -3.0314  -0.4545
 29N  O12  O  O     0  -0.481   2.5112  -1.4326  -0.4051
 29N  C13  C  C     0   0.586   0.8518   2.1322   0.0483
 29N  C14  C  CH2   0  -0.605   2.3001   2.1739  -0.3924
 29N  O15  O  O     0  -0.481   0.0152   2.8726  -0.4401
 29N  C16  C  CH3   0  -0.651  -4.1614   0.5585  -1.3991
 29N  C19  C  CH3   0  -0.653   1.5597  -3.8033  -1.4702
 29N  C25  C  CH3   0  -0.651   2.5712   3.2504  -1.4288
 29N  H1   H  H     0   0.300  -1.4476   1.9292   1.1045
 29N  H2   H  H     0   0.286  -0.8816   1.1228   2.5648
 29N  H3   H  H     0   0.302   2.3932   0.2904   1.1931
 29N  H4   H  H     0   0.287   1.3538   0.1731   2.6066
 29N  H5   H  H     0   0.286  -0.5591  -1.2830   2.5771
 29N  H6   H  H     0   0.302  -0.9521  -2.2191   1.1407
 29N  H7   H  HCH2  0   0.270  -3.4042   1.4371   0.4122
 29N  H8   H  HCH2  0   0.275  -2.3072   1.5507  -0.9356
 29N  H9   H  HCH2  0   0.271   0.4975  -3.6746   0.3971
 29N  H10  H  HCH2  0   0.275  -0.2259  -2.7492  -0.8912
 29N  H11  H  HCH2  0   0.271   2.9345   2.3297   0.4846
 29N  H12  H  HCH2  0   0.274   2.5824   1.1965  -0.7913
 29N  H13  H  HCH3  0   0.234  -4.6437   1.4826  -1.7159
 29N  H14  H  HCH3  0   0.229  -3.8123   0.0433  -2.2926
 29N  H15  H  HCH3  0   0.229  -4.9184  -0.0652  -0.9253
 29N  H16  H  HCH3  0   0.229   1.7529  -3.2154  -2.3662
 29N  H17  H  HCH3  0   0.229   2.5184  -4.1167  -1.0594
 29N  H18  H  HCH3  0   0.234   1.0193  -4.6997  -1.7727
 29N  H19  H  HCH3  0   0.229   1.9946   3.0872  -2.3382
 29N  H20  H  HCH3  0   0.228   2.3352   4.2451  -1.0533
 29N  H21  H  HCH3  0   0.234   3.6264   3.2392  -1.6998

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
 29N  C25  C14  single  1.519  0.020  1.519
 29N  O15  C13  double  1.219  0.020  1.219
 29N  C14  C13  single  1.514  0.020  1.514
 29N  C13  N3   single  1.366  0.020  1.366
 29N  C16  C8   single  1.519  0.020  1.519
 29N  C8   C7   single  1.514  0.020  1.514
 29N  N3   C2   single  1.450  0.020  1.450
 29N  N3   C4   single  1.448  0.020  1.448
 29N  C2   N1   single  1.448  0.020  1.448
 29N  C7   N1   single  1.364  0.020  1.364
 29N  C7   O9   double  1.220  0.020  1.220
 29N  N1   C6   single  1.450  0.020  1.450
 29N  C4   N5   single  1.450  0.020  1.450
 29N  C19  C11  single  1.519  0.020  1.519
 29N  N5   C6   single  1.448  0.020  1.448
 29N  N5   C10  single  1.365  0.020  1.365
 29N  C11  C10  single  1.514  0.020  1.514
 29N  C10  O12  double  1.219  0.020  1.219
 29N  C2   H1   single  0.970  0.020  1.090
 29N  C2   H2   single  0.970  0.020  1.090
 29N  C4   H3   single  0.970  0.020  1.090
 29N  C4   H4   single  0.970  0.020  1.090
 29N  C6   H5   single  0.970  0.020  1.090
 29N  C6   H6   single  0.970  0.020  1.090
 29N  C8   H7   single  0.970  0.020  1.090
 29N  C8   H8   single  0.970  0.020  1.090
 29N  C11  H9   single  0.970  0.020  1.090
 29N  C11  H10  single  0.970  0.020  1.090
 29N  C14  H11  single  0.970  0.020  1.090
 29N  C14  H12  single  0.970  0.020  1.090
 29N  C16  H13  single  0.970  0.020  1.090
 29N  C16  H14  single  0.970  0.020  1.090
 29N  C16  H15  single  0.970  0.020  1.090
 29N  C19  H16  single  0.970  0.020  1.090
 29N  C19  H17  single  0.970  0.020  1.090
 29N  C19  H18  single  0.970  0.020  1.090
 29N  C25  H19  single  0.970  0.020  1.090
 29N  C25  H20  single  0.970  0.020  1.090
 29N  C25  H21  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
 29N  C7   N1   C6   121.03  3.000
 29N  C6   N1   C2   111.96  3.000
 29N  C7   N1   C2   125.20  3.000
 29N  H2   C2   H1   108.08  3.000
 29N  H2   C2   N3   108.34  3.000
 29N  H1   C2   N3   109.99  3.000
 29N  H2   C2   N1   108.40  3.000
 29N  H1   C2   N1   111.94  3.000
 29N  N3   C2   N1   109.99  3.000
 29N  C13  N3   C4   125.06  3.000
 29N  C4   N3   C2   112.02  3.000
 29N  C13  N3   C2   120.56  3.000
 29N  H4   C4   H3   107.83  3.000
 29N  H4   C4   N5   108.10  3.000
 29N  H3   C4   N5   110.48  3.000
 29N  H4   C4   N3   108.37  3.000
 29N  H3   C4   N3   112.07  3.000
 29N  N5   C4   N3   109.87  3.000
 29N  C10  N5   C6   124.98  3.000
 29N  C10  N5   C4   120.91  3.000
 29N  C6   N5   C4   111.67  3.000
 29N  H6   C6   H5   107.85  3.000
 29N  H6   C6   N5   112.17  3.000
 29N  H5   C6   N5   108.25  3.000
 29N  H6   C6   N1   110.26  3.000
 29N  H5   C6   N1   108.22  3.000
 29N  N5   C6   N1   109.97  3.000
 29N  O9   C7   C8   121.58  3.000
 29N  O9   C7   N1   121.27  3.000
 29N  C8   C7   N1   117.13  3.000
 29N  H8   C8   H7   105.59  3.000
 29N  H8   C8   C16  109.99  3.000
 29N  H7   C8   C16  109.82  3.000
 29N  H8   C8   C7   108.59  3.000
 29N  H7   C8   C7   109.51  3.000
 29N  C16  C8   C7   113.06  3.000
 29N  O12  C10  C11  121.51  3.000
 29N  O12  C10  N5   121.21  3.000
 29N  C11  C10  N5   117.24  3.000
 29N  H10  C11  H9   105.74  3.000
 29N  H10  C11  C19  109.95  3.000
 29N  H9   C11  C19  109.89  3.000
 29N  H10  C11  C10  108.96  3.000
 29N  H9   C11  C10  109.14  3.000
 29N  C19  C11  C10  112.91  3.000
 29N  O15  C13  C14  121.53  3.000
 29N  C14  C13  N3   117.26  3.000
 29N  O15  C13  N3   121.17  3.000
 29N  H12  C14  H11  105.68  3.000
 29N  H12  C14  C25  109.80  3.000
 29N  H11  C14  C25  110.05  3.000
 29N  H12  C14  C13  109.19  3.000
 29N  H11  C14  C13  108.99  3.000
 29N  C25  C14  C13  112.88  3.000
 29N  H15  C16  H14  107.99  3.000
 29N  H15  C16  H13  107.72  3.000
 29N  H14  C16  H13  107.74  3.000
 29N  H15  C16  C8   111.77  3.000
 29N  H14  C16  C8   111.97  3.000
 29N  H13  C16  C8   109.48  3.000
 29N  H18  C19  H17  107.74  3.000
 29N  H18  C19  H16  107.69  3.000
 29N  H17  C19  H16  108.03  3.000
 29N  H18  C19  C11  109.56  3.000
 29N  H17  C19  C11  111.81  3.000
 29N  H16  C19  C11  111.85  3.000
 29N  H21  C25  H20  107.76  3.000
 29N  H21  C25  H19  107.68  3.000
 29N  H20  C25  H19  108.06  3.000
 29N  H21  C25  C14  109.59  3.000
 29N  H20  C25  C14  111.92  3.000
 29N  H19  C25  C14  111.66  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
 29N  CONST_01  O15  C13  N3   C2      0.00   0.0  0
 29N  CONST_02  C14  C13  N3   C2    180.00   0.0  0
 29N  CONST_03  C8   C7   N1   C2      0.00   0.0  0
 29N  CONST_04  O9   C7   N1   C2    180.00   0.0  0
 29N  CONST_05  O15  C13  N3   C4    180.00   0.0  0
 29N  CONST_06  C14  C13  N3   C4      0.00   0.0  0
 29N  CONST_07  C11  C10  N5   C4    180.00   0.0  0
 29N  CONST_08  O12  C10  N5   C4      0.00   0.0  0
 29N  CONST_09  C8   C7   N1   C6    180.00   0.0  0
 29N  CONST_10  O9   C7   N1   C6      0.00   0.0  0
 29N  CONST_11  C11  C10  N5   C6      0.00   0.0  0
 29N  CONST_12  O12  C10  N5   C6    180.00   0.0  0
 29N  Var_01    C4   N3   C2   N1    -55.93  30.0  1
 29N  Var_02    C4   N5   C6   N1     56.65  30.0  1
 29N  Var_03    N5   C4   N3   C2     56.32  30.0  1
 29N  Var_04    N5   C6   N1   C2    -56.34  30.0  1
 29N  Var_05    C6   N1   C2   N3     55.84  30.0  1
 29N  Var_06    C6   N5   C4   N3    -56.65  30.0  1
 29N  Var_07    C16  C8   C7   N1   -171.56  30.0  1
 29N  Var_08    C25  C14  C13  N3   -175.28  30.0  1
 29N  Var_09    C19  C11  C10  N5   -174.05  30.0  1
 29N  Var_10    H13  C16  C8   C7   -179.33  30.0  3
 29N  Var_11    H16  C19  C11  C10   -62.13  30.0  3
 29N  Var_12    H19  C25  C14  C13   -61.31  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
 29N  plan-1  N1   0.020
 29N  plan-1  C2   0.020
 29N  plan-1  C6   0.020
 29N  plan-1  C7   0.020
 29N  plan-1  C8   0.020
 29N  plan-1  O9   0.020
 29N  plan-2  C4   0.020
 29N  plan-2  N5   0.020
 29N  plan-2  C6   0.020
 29N  plan-2  C10  0.020
 29N  plan-2  C11  0.020
 29N  plan-2  O12  0.020
 29N  plan-3  C2   0.020
 29N  plan-3  N3   0.020
 29N  plan-3  C4   0.020
 29N  plan-3  C13  0.020
 29N  plan-3  C14  0.020
 29N  plan-3  O15  0.020

