# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:10:23 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1ccc(CNCCC(O)=O)cc1
#
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
 MN2  MN2  (4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium  ligand  31  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MN2
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
 MN2  C1    C  CR6    0   0.083  -1.0951   0.3759  -0.5121
 MN2  C2    C  CR16   0  -0.299  -2.0014   1.3953  -0.7862
 MN2  C3    C  CR16   0  -0.264  -3.3168   1.3160  -0.3503
 MN2  C4    C  CR6    0   0.071  -3.7500   0.2130   0.3764
 MN2  C5    C  CR16   0  -0.264  -2.8456  -0.8082   0.6569
 MN2  C6    C  CR16   0  -0.274  -1.5343  -0.7266   0.2192
 MN2  C7    C  CH2    0  -0.307   0.3263   0.4500  -1.0033
 MN2  N8    N  NH1    0  -0.597   1.2659   0.0250   0.0119
 MN2  C9    C  CH2    0  -0.244   2.6409   0.0028  -0.4602
 MN2  C10   C  CH2    0  -0.605   3.5887  -0.3789   0.6611
 MN2  C     C  C      0   0.412   5.0668  -0.5062   0.2531
 MN2  O1    O  O      0  -0.611   5.3240  -0.5854  -0.9647
 MN2  O2    O  OC    -1  -0.629   5.8941  -0.5416   1.1873
 MN2  C11   C  CH2    0  -0.408  -5.1696   0.1134   0.8418
 MN2  N12   N  NT3    1  -0.767  -6.0146  -0.5697  -0.1823
 MN2  H2    H  HCR6   0   0.255  -1.6754   2.2685  -1.3388
 MN2  H3    H  HCR6   0   0.261  -4.0041   2.1257  -0.5665
 MN2  H5    H  HCR6   0   0.260  -3.1663  -1.6707   1.2299
 MN2  H6    H  HCR6   0   0.252  -0.8372  -1.5198   0.4551
 MN2  H71   H  HCH2   0   0.240   0.4334  -0.2217  -1.8623
 MN2  H72   H  HCH2   0   0.213   0.5266   1.4625  -1.3865
 MN2  HN8   H  HNH1   0   0.338   1.1977   0.6549   0.8034
 MN2  H91   H  HCH2   0   0.210   2.7120  -0.7304  -1.2672
 MN2  H92   H  HCH2   0   0.181   2.9476   0.9675  -0.8944
 MN2  H101  H  HCH2   0   0.215   3.5101   0.3449   1.4796
 MN2  H102  H  HCH2   0   0.227   3.2675  -1.3371   1.0865
 MN2  H111  H  HCH2   0   0.315  -5.6172   1.0897   1.0112
 MN2  H112  H  HCH2   0   0.314  -5.2587  -0.4730   1.7532
 MN2  HN21  H  HNT3   0   0.472  -5.6759  -1.5096  -0.3860
 MN2  HN22  H  HNT3   0   0.472  -6.0325  -0.0571  -1.0636
 MN2  HN23  H  HNT3   0   0.479  -6.9808  -0.6596   0.1315

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
 MN2  C1   C2    aromatic  1.391  0.020  1.391
 MN2  C1   C6    aromatic  1.394  0.020  1.394
 MN2  C1   C7    single    1.506  0.020  1.506
 MN2  C2   C3    aromatic  1.388  0.020  1.388
 MN2  C2   H2    single    0.930  0.020  1.080
 MN2  C3   C4    aromatic  1.390  0.020  1.390
 MN2  C3   H3    single    0.930  0.020  1.080
 MN2  C4   C5    aromatic  1.393  0.020  1.393
 MN2  C4   C11   single    1.497  0.020  1.497
 MN2  C5   C6    aromatic  1.385  0.020  1.385
 MN2  C5   H5    single    0.930  0.020  1.080
 MN2  C6   H6    single    0.930  0.020  1.080
 MN2  C7   N8    single    1.447  0.020  1.447
 MN2  C7   H71   single    0.970  0.020  1.090
 MN2  C7   H72   single    0.970  0.020  1.090
 MN2  N8   C9    single    1.454  0.020  1.454
 MN2  N8   HN8   single    0.890  0.020  1.040
 MN2  C9   C10   single    1.517  0.020  1.517
 MN2  C9   H91   single    0.970  0.020  1.090
 MN2  C9   H92   single    0.970  0.020  1.090
 MN2  C10  C     single    1.539  0.020  1.539
 MN2  C10  H101  single    0.970  0.020  1.090
 MN2  C10  H102  single    0.970  0.020  1.090
 MN2  C    O1    deloc     1.247  0.020  1.247
 MN2  C    O2    deloc     1.248  0.020  1.248
 MN2  C11  N12   single    1.493  0.020  1.493
 MN2  C11  H111  single    0.970  0.020  1.090
 MN2  C11  H112  single    0.970  0.020  1.090
 MN2  N12  HN21  single    0.890  0.020  1.040
 MN2  N12  HN22  single    0.890  0.020  1.040
 MN2  N12  HN23  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
 MN2  C7    C1   C6    120.50  3.000
 MN2  C7    C1   C2    120.97  3.000
 MN2  C6    C1   C2    118.53  3.000
 MN2  H2    C2   C3    119.42  3.000
 MN2  H2    C2   C1    119.67  3.000
 MN2  C3    C2   C1    120.91  3.000
 MN2  H3    C3   C4    119.96  3.000
 MN2  H3    C3   C2    119.71  3.000
 MN2  C4    C3   C2    120.32  3.000
 MN2  C11   C4   C5    120.29  3.000
 MN2  C11   C4   C3    120.72  3.000
 MN2  C5    C4   C3    118.99  3.000
 MN2  H5    C5   C6    119.61  3.000
 MN2  H5    C5   C4    119.85  3.000
 MN2  C6    C5   C4    120.53  3.000
 MN2  H6    C6   C5    119.86  3.000
 MN2  H6    C6   C1    119.42  3.000
 MN2  C5    C6   C1    120.72  3.000
 MN2  H72   C7   H71   105.85  3.000
 MN2  H72   C7   N8    113.34  3.000
 MN2  H71   C7   N8    107.85  3.000
 MN2  H72   C7   C1    109.30  3.000
 MN2  H71   C7   C1    108.53  3.000
 MN2  N8    C7   C1    111.69  3.000
 MN2  HN8   N8   C9    109.06  3.000
 MN2  HN8   N8   C7    108.76  3.000
 MN2  C9    N8   C7    113.00  3.000
 MN2  H92   C9   H91   106.16  3.000
 MN2  H92   C9   C10   109.74  3.000
 MN2  H91   C9   C10   109.66  3.000
 MN2  H92   C9   N8    112.21  3.000
 MN2  H91   C9   N8    108.16  3.000
 MN2  C10   C9   N8    110.78  3.000
 MN2  H102  C10  H101  105.45  3.000
 MN2  H102  C10  C     108.18  3.000
 MN2  H101  C10  C     108.77  3.000
 MN2  H102  C10  C9    108.88  3.000
 MN2  H101  C10  C9    109.95  3.000
 MN2  C     C10  C9    115.15  3.000
 MN2  O2    C    O1    126.31  3.000
 MN2  O2    C    C10   116.14  3.000
 MN2  O1    C    C10   117.54  3.000
 MN2  H112  C11  H111  108.65  3.000
 MN2  H112  C11  N12   106.36  3.000
 MN2  H111  C11  N12   106.54  3.000
 MN2  H112  C11  C4    111.97  3.000
 MN2  H111  C11  C4    112.27  3.000
 MN2  N12   C11  C4    110.73  3.000
 MN2  HN23  N12  HN22  107.07  3.000
 MN2  HN23  N12  HN21  107.16  3.000
 MN2  HN22  N12  HN21  107.25  3.000
 MN2  HN23  N12  C11   111.44  3.000
 MN2  HN22  N12  C11   111.88  3.000
 MN2  HN21  N12  C11   111.76  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
 MN2  CONST_01  C4    C3   C2   C1    0.00   0.0  0
 MN2  CONST_02  C4    C5   C6   C1    0.00   0.0  0
 MN2  CONST_03  C5    C6   C1   C2    0.00   0.0  0
 MN2  CONST_04  C5    C4   C3   C2    0.00   0.0  0
 MN2  CONST_05  C6    C1   C2   C3    0.00   0.0  0
 MN2  CONST_06  C6    C5   C4   C3    0.00   0.0  0
 MN2  CONST_07  C11   C4   C3   C2  180.00   0.0  0
 MN2  CONST_08  C7    C1   C2   C3  180.00   0.0  0
 MN2  CONST_09  C7    C1   C6   C5  180.00   0.0  0
 MN2  CONST_10  C11   C4   C5   C6  180.00   0.0  0
 MN2  CONST_11  H3    C3   C2   C1  180.00   0.0  0
 MN2  CONST_12  H5    C5   C6   C1  180.00   0.0  0
 MN2  CONST_13  H6    C6   C1   C2  180.00   0.0  0
 MN2  CONST_14  H2    C2   C3   C4  180.00   0.0  0
 MN2  Var_01    N8    C7   C1   C2  137.36  30.0  2
 MN2  Var_02    N12   C11  C4   C3   90.01  30.0  2
 MN2  Var_03    C9    N8   C7   C1  176.26  30.0  3
 MN2  Var_04    HN21  N12  C11  C4   59.04  30.0  3
 MN2  Var_05    C10   C9   N8   C7  177.05  30.0  3
 MN2  Var_06    C     C10  C9   N8  176.89  30.0  3
 MN2  Var_07    O1    C    C10  C9  -15.52  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
 MN2  plan-1  C1   0.020
 MN2  plan-1  C2   0.020
 MN2  plan-1  C3   0.020
 MN2  plan-1  C4   0.020
 MN2  plan-1  C5   0.020
 MN2  plan-1  C6   0.020
 MN2  plan-1  C7   0.020
 MN2  plan-1  C11  0.020
 MN2  plan-1  H2   0.020
 MN2  plan-1  H3   0.020
 MN2  plan-1  H5   0.020
 MN2  plan-1  H6   0.020
 MN2  plan-2  C10  0.020
 MN2  plan-2  C    0.020
 MN2  plan-2  O1   0.020
 MN2  plan-2  O2   0.020

