# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:27:45 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cccc(c1)N=C2N=CCC(=N2)c3cccc(Cn4cncn4)c3
#
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
 MTW  MTW  3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline  ligand  43  28  .  2022-07-25  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_MTW
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
 MTW  C     C  CR15   0   0.113  -4.0137  -3.0857   0.5277
 MTW  N1    N  N      0  -0.462  -3.7149  -3.5015   1.7382
 MTW  C1    C  CR15   0   0.005  -2.4413  -3.0812   1.8913
 MTW  N2    N  N      0  -0.246  -1.9511  -2.4422   0.8558
 MTW  N     N  NR5    0  -0.243  -2.9667  -2.4570  -0.0114
 MTW  C2    C  CH2    0  -0.411  -2.8768  -1.7814  -1.2912
 MTW  C3    C  CR6    0   0.149  -3.0241  -0.2905  -1.1410
 MTW  C4    C  CR16   0  -0.302  -1.9535   0.4659  -0.6948
 MTW  C17   C  CR16   0  -0.290  -4.2363   0.3397  -1.4096
 MTW  C18   C  CR16   0  -0.223  -4.3715   1.7083  -1.2250
 MTW  C6    C  CR16   0  -0.317  -3.3019   2.4586  -0.7616
 MTW  C5    C  CR6    0   0.063  -2.0793   1.8419  -0.4955
 MTW  C7    C  CR6    0   0.291  -0.9259   2.5950   0.0221
 MTW  N3    N  N      0  -0.450   0.1839   1.9731   0.1456
 MTW  C8    C  C      0  -0.607  -1.0758   4.0281   0.4049
 MTW  C9    C  CR16   0  -0.003   0.2137   4.6036   0.8663
 MTW  N4    N  N      0  -0.387   1.3034   3.9639   0.9958
 MTW  C10   C  CR6    0   0.474   1.2920   2.6012   0.6831
 MTW  N5    N  N      0  -0.454   2.3795   1.9681   0.8990
 MTW  C11   C  CR6    0   0.252   2.4836   0.6021   0.6606
 MTW  C14   C  CR16   0  -0.334   3.6212   0.1640  -0.0137
 MTW  C12   C  CR16   0  -0.250   1.5602  -0.3496   1.1097
 MTW  C13   C  CR16   0  -0.250   1.7532  -1.6968   0.8520
 MTW  C16   C  CR16   0  -0.281   2.8642  -2.1370   0.1507
 MTW  C15   C  CR6    0   0.263   3.7845  -1.1882  -0.2691
 MTW  N6    N  N      1   0.327   4.9655  -1.6238  -1.0007
 MTW  O2    O  O     -1  -0.379   5.7632  -0.7853  -1.3494
 MTW  O1    O  O      0  -0.379   5.0906  -2.8046  -1.2268
 MTW  H     H  HCR5   0   0.303  -4.9523  -3.2200   0.0119
 MTW  H1    H  HCR5   0   0.272  -1.8595  -3.2559   2.7837
 MTW  H2C1  H  HCH2   0   0.297  -1.9168  -2.0399  -1.7361
 MTW  H2C2  H  HCH2   0   0.296  -3.6577  -2.1894  -1.9314
 MTW  H4    H  HCR6   0   0.276  -1.0059  -0.0120  -0.4839
 MTW  H17   H  HCR6   0   0.269  -5.0805  -0.2382  -1.7655
 MTW  H18   H  HCR6   0   0.271  -5.3151   2.1911  -1.4402
 MTW  H6    H  HCR6   0   0.269  -3.4325   3.5227  -0.6154
 MTW  H8C1  H  H      0   0.322  -1.4490   4.6225  -0.4356
 MTW  H8C2  H  H      0   0.328  -1.8286   4.1494   1.1921
 MTW  H9    H  HCR6   0   0.288   0.2189   5.6620   1.1128
 MTW  H14   H  HCR6   0   0.293   4.3527   0.8906  -0.3375
 MTW  H12   H  HCR6   0   0.277   0.6884  -0.0395   1.6680
 MTW  H13   H  HCR6   0   0.276   1.0161  -2.4121   1.1901
 MTW  H16   H  HCR6   0   0.295   3.0021  -3.1885  -0.0518

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
 MTW  C    N1    aromatic  1.314  0.020  1.314
 MTW  C    N     aromatic  1.335  0.020  1.335
 MTW  C    H     single    0.930  0.020  1.080
 MTW  N1   C1    aromatic  1.350  0.020  1.350
 MTW  C1   N2    aromatic  1.312  0.020  1.312
 MTW  C1   H1    single    0.930  0.020  1.080
 MTW  N2   N     aromatic  1.336  0.020  1.336
 MTW  N    C2    single    1.450  0.020  1.450
 MTW  C2   C3    single    1.506  0.020  1.506
 MTW  C2   H2C1  single    0.970  0.020  1.090
 MTW  C2   H2C2  single    0.970  0.020  1.090
 MTW  C3   C4    aromatic  1.385  0.020  1.385
 MTW  C3   C17   aromatic  1.392  0.020  1.392
 MTW  C4   C5    aromatic  1.396  0.020  1.396
 MTW  C4   H4    single    0.930  0.020  1.080
 MTW  C17  C18   aromatic  1.388  0.020  1.388
 MTW  C17  H17   single    0.930  0.020  1.080
 MTW  C18  C6    aromatic  1.386  0.020  1.386
 MTW  C18  H18   single    0.930  0.020  1.080
 MTW  C6   C5    aromatic  1.395  0.020  1.395
 MTW  C6   H6    single    0.930  0.020  1.080
 MTW  C5   C7    single    1.472  0.020  1.472
 MTW  C7   N3    double    1.278  0.020  1.278
 MTW  C7   C8    single    1.491  0.020  1.491
 MTW  N3   C10   single    1.383  0.020  1.383
 MTW  C8   C9    single    1.486  0.020  1.486
 MTW  C8   H8C1  single    0.970  0.020  1.090
 MTW  C8   H8C2  single    0.970  0.020  1.090
 MTW  C9   N4    double    1.270  0.020  1.270
 MTW  C9   H9    single    0.930  0.020  1.080
 MTW  N4   C10   single    1.398  0.020  1.398
 MTW  C10  N5    double    1.277  0.020  1.277
 MTW  N5   C11   single    1.391  0.020  1.391
 MTW  C11  C14   aromatic  1.393  0.020  1.393
 MTW  C11  C12   aromatic  1.400  0.020  1.400
 MTW  C14  C15   aromatic  1.386  0.020  1.386
 MTW  C14  H14   single    0.930  0.020  1.080
 MTW  C12  C13   aromatic  1.385  0.020  1.385
 MTW  C12  H12   single    0.930  0.020  1.080
 MTW  C13  C16   aromatic  1.386  0.020  1.386
 MTW  C13  H13   single    0.930  0.020  1.080
 MTW  C16  C15   aromatic  1.387  0.020  1.387
 MTW  C16  H16   single    0.930  0.020  1.080
 MTW  C15  N6    single    1.456  0.020  1.456
 MTW  N6   O2    single    1.209  0.020  1.209
 MTW  N6   O1    double    1.209  0.020  1.209

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
 MTW  H     C    N     123.20  3.000
 MTW  H     C    N1    126.76  3.000
 MTW  N     C    N1    110.04  3.000
 MTW  C1    N1   C     102.74  3.000
 MTW  H1    C1   N2    122.00  3.000
 MTW  H1    C1   N1    123.49  3.000
 MTW  N2    C1   N1    114.50  3.000
 MTW  N     N2   C1    102.89  3.000
 MTW  C2    N    N2    121.39  3.000
 MTW  C2    N    C     128.65  3.000
 MTW  N2    N    C     109.84  3.000
 MTW  H2C2  C2   H2C1  107.64  3.000
 MTW  H2C2  C2   C3    111.07  3.000
 MTW  H2C1  C2   C3    111.22  3.000
 MTW  H2C2  C2   N     107.45  3.000
 MTW  H2C1  C2   N     107.73  3.000
 MTW  C3    C2   N     111.54  3.000
 MTW  C17   C3   C4    119.21  3.000
 MTW  C17   C3   C2    120.93  3.000
 MTW  C4    C3   C2    119.84  3.000
 MTW  H4    C4   C5    119.11  3.000
 MTW  H4    C4   C3    119.90  3.000
 MTW  C5    C4   C3    120.98  3.000
 MTW  H17   C17  C18   119.60  3.000
 MTW  H17   C17  C3    120.02  3.000
 MTW  C18   C17  C3    120.37  3.000
 MTW  H18   C18  C6    119.87  3.000
 MTW  H18   C18  C17   119.92  3.000
 MTW  C6    C18  C17   120.21  3.000
 MTW  H6    C6   C5    120.99  3.000
 MTW  H6    C6   C18   118.97  3.000
 MTW  C5    C6   C18   120.05  3.000
 MTW  C7    C5   C6    121.86  3.000
 MTW  C7    C5   C4    118.95  3.000
 MTW  C6    C5   C4    119.18  3.000
 MTW  C8    C7   N3    122.01  3.000
 MTW  C8    C7   C5    120.23  3.000
 MTW  N3    C7   C5    117.75  3.000
 MTW  C10   N3   C7    120.83  3.000
 MTW  H8C2  C8   H8C1  104.90  3.000
 MTW  H8C2  C8   C9    109.29  3.000
 MTW  H8C1  C8   C9    108.90  3.000
 MTW  H8C2  C8   C7    111.09  3.000
 MTW  H8C1  C8   C7    111.04  3.000
 MTW  C9    C8   C7    111.40  3.000
 MTW  H9    C9   N4    117.60  3.000
 MTW  H9    C9   C8    116.87  3.000
 MTW  N4    C9   C8    125.53  3.000
 MTW  C10   N4   C9    117.46  3.000
 MTW  N5    C10  N4    116.01  3.000
 MTW  N5    C10  N3    121.54  3.000
 MTW  N4    C10  N3    122.43  3.000
 MTW  C11   N5   C10   121.46  3.000
 MTW  C12   C11  C14   118.69  3.000
 MTW  C12   C11  N5    124.29  3.000
 MTW  C14   C11  N5    116.94  3.000
 MTW  H14   C14  C15   121.40  3.000
 MTW  H14   C14  C11   119.10  3.000
 MTW  C15   C14  C11   119.49  3.000
 MTW  H12   C12  C13   119.18  3.000
 MTW  H12   C12  C11   120.18  3.000
 MTW  C13   C12  C11   120.63  3.000
 MTW  H13   C13  C16   119.65  3.000
 MTW  H13   C13  C12   119.36  3.000
 MTW  C16   C13  C12   120.99  3.000
 MTW  H16   C16  C15   121.65  3.000
 MTW  H16   C16  C13   120.45  3.000
 MTW  C15   C16  C13   117.90  3.000
 MTW  N6    C15  C16   119.06  3.000
 MTW  N6    C15  C14   118.70  3.000
 MTW  C16   C15  C14   122.24  3.000
 MTW  O1    N6   O2    123.74  3.000
 MTW  O1    N6   C15   118.05  3.000
 MTW  O2    N6   C15   118.21  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
 MTW  CONST_01  N2   C1   N1   C       0.00   0.0  0
 MTW  CONST_02  C1   N2   N    C       0.00   0.0  0
 MTW  CONST_03  N2   N    C    N1      0.00   0.0  0
 MTW  CONST_04  N    N2   C1   N1      0.00   0.0  0
 MTW  CONST_05  N    C    N1   C1      0.00   0.0  0
 MTW  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 MTW  CONST_07  C6   C18  C17  C3      0.00   0.0  0
 MTW  CONST_08  C18  C17  C3   C4      0.00   0.0  0
 MTW  CONST_09  C18  C6   C5   C4      0.00   0.0  0
 MTW  CONST_10  C5   C4   C3   C17     0.00   0.0  0
 MTW  CONST_11  C5   C6   C18  C17     0.00   0.0  0
 MTW  CONST_12  C16  C15  C14  C11     0.00   0.0  0
 MTW  CONST_13  C16  C13  C12  C11     0.00   0.0  0
 MTW  CONST_14  C13  C12  C11  C14     0.00   0.0  0
 MTW  CONST_15  C13  C16  C15  C14     0.00   0.0  0
 MTW  CONST_16  C15  C14  C11  C12     0.00   0.0  0
 MTW  CONST_17  C15  C16  C13  C12     0.00   0.0  0
 MTW  CONST_18  C7   C5   C4   C3    180.00   0.0  0
 MTW  CONST_19  C7   C5   C6   C18   180.00   0.0  0
 MTW  CONST_20  N4   C10  N3   C7      0.00   0.0  0
 MTW  CONST_21  C9   N4   C10  N3      0.00   0.0  0
 MTW  CONST_22  C2   N    C    N1    180.00   0.0  0
 MTW  CONST_23  C2   N    N2   C1    180.00   0.0  0
 MTW  CONST_24  C5   C4   C3   C2    180.00   0.0  0
 MTW  CONST_25  C18  C17  C3   C2    180.00   0.0  0
 MTW  CONST_26  C15  C14  C11  N5    180.00   0.0  0
 MTW  CONST_27  C13  C12  C11  N5    180.00   0.0  0
 MTW  CONST_28  N6   C15  C14  C11   180.00   0.0  0
 MTW  CONST_29  N6   C15  C16  C13   180.00   0.0  0
 MTW  CONST_30  N5   C10  N3   C7    180.00   0.0  0
 MTW  CONST_31  C11  N5   C10  N3      0.00   0.0  0
 MTW  CONST_32  N5   C10  N4   C9    180.00   0.0  0
 MTW  CONST_33  C11  N5   C10  N4    180.00   0.0  0
 MTW  CONST_34  H1   C1   N1   C     180.00   0.0  0
 MTW  CONST_35  H    C    N1   C1    180.00   0.0  0
 MTW  CONST_36  H18  C18  C17  C3    180.00   0.0  0
 MTW  CONST_37  H17  C17  C3   C4    180.00   0.0  0
 MTW  CONST_38  H6   C6   C5   C4    180.00   0.0  0
 MTW  CONST_39  H4   C4   C3   C17   180.00   0.0  0
 MTW  CONST_40  H13  C13  C12  C11   180.00   0.0  0
 MTW  CONST_41  H12  C12  C11  C14   180.00   0.0  0
 MTW  CONST_42  H16  C16  C15  C14   180.00   0.0  0
 MTW  CONST_43  H14  C14  C11  C12   180.00   0.0  0
 MTW  CONST_44  O2   N6   C15  C14     0.00   0.0  0
 MTW  CONST_45  O1   N6   C15  C14   180.00   0.0  0
 MTW  CONST_46  O2   N6   C15  C16   180.00   0.0  0
 MTW  CONST_47  O1   N6   C15  C16     0.00   0.0  0
 MTW  Var_01    N3   C7   C5   C4      6.57  30.0  2
 MTW  Var_02    C9   C8   C7   C5   -178.50  30.0  1
 MTW  Var_03    N4   C9   C8   C7     -3.49  30.0  1
 MTW  Var_04    C3   C2   N    C      99.52  30.0  2
 MTW  Var_05    C4   C3   C2   N      78.23  30.0  2
 MTW  Var_06    C14  C11  N5   C10   134.52  30.0  2

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
 MTW  plan-1  C    0.020
 MTW  plan-1  N1   0.020
 MTW  plan-1  C1   0.020
 MTW  plan-1  N2   0.020
 MTW  plan-1  N    0.020
 MTW  plan-1  C2   0.020
 MTW  plan-1  H    0.020
 MTW  plan-1  H1   0.020
 MTW  plan-2  C2   0.020
 MTW  plan-2  C3   0.020
 MTW  plan-2  C4   0.020
 MTW  plan-2  C17  0.020
 MTW  plan-2  C18  0.020
 MTW  plan-2  C6   0.020
 MTW  plan-2  C5   0.020
 MTW  plan-2  C7   0.020
 MTW  plan-2  H4   0.020
 MTW  plan-2  H17  0.020
 MTW  plan-2  H18  0.020
 MTW  plan-2  H6   0.020
 MTW  plan-3  N5   0.020
 MTW  plan-3  C11  0.020
 MTW  plan-3  C14  0.020
 MTW  plan-3  C12  0.020
 MTW  plan-3  C13  0.020
 MTW  plan-3  C16  0.020
 MTW  plan-3  C15  0.020
 MTW  plan-3  N6   0.020
 MTW  plan-3  H14  0.020
 MTW  plan-3  H12  0.020
 MTW  plan-3  H13  0.020
 MTW  plan-3  H16  0.020
 MTW  plan-4  C15  0.020
 MTW  plan-4  N6   0.020
 MTW  plan-4  O2   0.020
 MTW  plan-4  O1   0.020
 MTW  plan-5  C7   0.020
 MTW  plan-5  N3   0.020
 MTW  plan-5  C9   0.020
 MTW  plan-5  N4   0.020
 MTW  plan-5  C10  0.020
 MTW  plan-5  N5   0.020
 MTW  plan-5  C11  0.020

