# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 01:51:47 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 3-[5-(2-benzyl-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c(O)noc1c2nnn(Cc3ccccc3)n2)C(O)=O
#
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
 MP9  MP9  3-[5-(2-benzyl-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl]-L-alanine  ligand  38  24  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MP9
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
 MP9  C1    C  CR5   0  -0.180  11.3154  -3.0551   7.7928
 MP9  C2    C  CR5   0   0.445  10.5526  -3.1356   6.6761
 MP9  O3    O  O     0  -0.347   9.5822  -2.2246   6.6958
 MP9  N4    N  N     0  -0.196   9.6670  -1.4963   7.8476
 MP9  C5    C  CR5   0   0.442  10.6847  -1.9861   8.4937
 MP9  C6    C  CR5   0   0.320  10.6174  -4.0230   5.5399
 MP9  N7    N  N     0  -0.320   9.9406  -3.8777   4.3905
 MP9  N8    N  N     0  -0.054  10.2800  -4.8831   3.6523
 MP9  N9    N  NR5   0  -0.080  11.1241  -5.5907   4.3474
 MP9  N10   N  N     0  -0.258  11.3716  -5.1032   5.5281
 MP9  C11   C  CH2   0  -0.404  11.7593  -6.8081   3.8591
 MP9  C12   C  CR16  0  -0.256  15.9819  -6.2162   3.4207
 MP9  C13   C  CR16  0  -0.243  15.1407  -6.0603   2.3273
 MP9  C14   C  CR16  0  -0.285  13.7738  -6.2578   2.4699
 MP9  C15   C  CR6   0   0.110  13.2416  -6.6154   3.7038
 MP9  C16   C  CR16  0  -0.272  14.0883  -6.7694   4.7983
 MP9  C17   C  CR16  0  -0.245  15.4539  -6.5699   4.6564
 MP9  O23   O  OH1   0  -0.593  11.0106  -1.4672   9.6694
 MP9  C24   C  CH2   0  -0.586  12.5185  -3.8261   8.2070
 MP9  C25   C  CH1   0  -0.163  12.2566  -4.9902   9.1860
 MP9  C26   C  C     0   0.555  11.5050  -6.1139   8.4974
 MP9  O27   O  O     0  -0.431  11.9947  -7.1513   8.1347
 MP9  O28   O  OH1   0  -0.592  10.2186  -5.8196   8.3552
 MP9  N29   N  NH2   0  -0.794  13.5365  -5.4799   9.6442
 MP9  HO23  H  HOH1  0   0.493  11.7973  -1.8904  10.0319
 MP9  H111  H  HCH2  0   0.309  11.2780  -7.0481   2.9138
 MP9  H112  H  HCH2  0   0.309  11.5299  -7.5984   4.5728
 MP9  H13   H  HCR6  0   0.261  15.5471  -5.7859   1.3629
 MP9  H14   H  HCR6  0   0.261  13.1188  -6.1369   1.6153
 MP9  H16   H  HCR6  0   0.261  13.6803  -7.0433   5.7639
 MP9  H17   H  HCR6  0   0.261  16.1074  -6.6935   5.5101
 MP9  H241  H  HCH2  0   0.288  13.0481  -4.2065   7.3330
 MP9  H242  H  HCH2  0   0.279  13.2172  -3.1465   8.7069
 MP9  H25   H  HCH1  0   0.255  11.6098  -4.6181   9.9950
 MP9  HO28  H  HOH1  0   0.479   9.7646  -6.5382   7.8898
 MP9  H291  H  HNH2  0   0.356  13.4094  -6.2387  10.3018
 MP9  H292  H  HNH2  0   0.356  14.0036  -4.7437  10.1585
 MP9  H12   H  HCR6  0   0.262  17.0480  -6.0662   3.3101

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
 MP9  C1   C24   single    1.488  0.020  1.488
 MP9  C1   C5    single    1.425  0.020  1.425
 MP9  C1   C2    double    1.355  0.020  1.355
 MP9  C2   C6    single    1.443  0.020  1.443
 MP9  C2   O3    single    1.331  0.020  1.331
 MP9  O3   N4    single    1.365  0.020  1.365
 MP9  N4   C5    double    1.301  0.020  1.301
 MP9  C5   O23   single    1.326  0.020  1.326
 MP9  C6   N10   double    1.317  0.020  1.317
 MP9  C6   N7    single    1.342  0.020  1.342
 MP9  N7   N8    double    1.293  0.020  1.293
 MP9  N8   N9    single    1.302  0.020  1.302
 MP9  N9   N10   single    1.301  0.020  1.301
 MP9  N9   C11   single    1.457  0.020  1.457
 MP9  C11  C15   single    1.503  0.020  1.503
 MP9  C11  H111  single    0.970  0.020  1.090
 MP9  C11  H112  single    0.970  0.020  1.090
 MP9  C12  C13   aromatic  1.388  0.020  1.388
 MP9  C12  C17   aromatic  1.390  0.020  1.390
 MP9  C12  H12   single    0.930  0.020  1.080
 MP9  C13  C14   aromatic  1.388  0.020  1.388
 MP9  C13  H13   single    0.930  0.020  1.080
 MP9  C14  C15   aromatic  1.391  0.020  1.391
 MP9  C14  H14   single    0.930  0.020  1.080
 MP9  C15  C16   aromatic  1.392  0.020  1.392
 MP9  C16  C17   aromatic  1.387  0.020  1.387
 MP9  C16  H16   single    0.930  0.020  1.080
 MP9  C17  H17   single    0.930  0.020  1.080
 MP9  O23  HO23  single    0.850  0.020  0.980
 MP9  C24  C25   single    1.543  0.020  1.543
 MP9  C24  H241  single    0.970  0.020  1.090
 MP9  C24  H242  single    0.970  0.020  1.090
 MP9  C25  C26   single    1.517  0.020  1.517
 MP9  C25  N29   single    1.445  0.020  1.445
 MP9  C25  H25   single    0.970  0.020  1.090
 MP9  C26  O27   double    1.203  0.020  1.203
 MP9  C26  O28   single    1.327  0.020  1.327
 MP9  O28  HO28  single    0.850  0.020  0.980
 MP9  N29  H291  single    0.890  0.020  1.040
 MP9  N29  H292  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
 MP9  C24   C1   C5    127.56  3.000
 MP9  C5    C1   C2    101.58  3.000
 MP9  C24   C1   C2    130.84  3.000
 MP9  C6    C2   O3    117.72  3.000
 MP9  O3    C2   C1    110.95  3.000
 MP9  C6    C2   C1    131.32  3.000
 MP9  N4    O3   C2    109.40  3.000
 MP9  C5    N4   O3    105.47  3.000
 MP9  O23   C5   N4    119.03  3.000
 MP9  O23   C5   C1    128.38  3.000
 MP9  N4    C5   C1    112.59  3.000
 MP9  N10   C6   N7    111.71  3.000
 MP9  N7    C6   C2    125.82  3.000
 MP9  N10   C6   C2    122.48  3.000
 MP9  N8    N7   C6    105.81  3.000
 MP9  N9    N8   N7    106.74  3.000
 MP9  C11   N9   N10   122.29  3.000
 MP9  C11   N9   N8    123.88  3.000
 MP9  N10   N9   N8    113.83  3.000
 MP9  N9    N10  C6    101.92  3.000
 MP9  H112  C11  H111  108.44  3.000
 MP9  H112  C11  C15   111.62  3.000
 MP9  H111  C11  C15   112.02  3.000
 MP9  H112  C11  N9    107.14  3.000
 MP9  H111  C11  N9    106.42  3.000
 MP9  C15   C11  N9    110.94  3.000
 MP9  H12   C12  C17   120.03  3.000
 MP9  H12   C12  C13   120.05  3.000
 MP9  C17   C12  C13   119.91  3.000
 MP9  H13   C13  C14   119.83  3.000
 MP9  H13   C13  C12   120.19  3.000
 MP9  C14   C13  C12   119.98  3.000
 MP9  H14   C14  C15   119.82  3.000
 MP9  H14   C14  C13   119.89  3.000
 MP9  C15   C14  C13   120.30  3.000
 MP9  C16   C15  C14   119.56  3.000
 MP9  C16   C15  C11   120.29  3.000
 MP9  C14   C15  C11   120.14  3.000
 MP9  H16   C16  C17   119.88  3.000
 MP9  H16   C16  C15   119.97  3.000
 MP9  C17   C16  C15   120.15  3.000
 MP9  H17   C17  C16   119.82  3.000
 MP9  H17   C17  C12   120.07  3.000
 MP9  C16   C17  C12   120.11  3.000
 MP9  HO23  O23  C5    111.23  3.000
 MP9  H242  C24  H241  105.81  3.000
 MP9  H242  C24  C25   106.66  3.000
 MP9  H241  C24  C25   109.13  3.000
 MP9  H242  C24  C1    108.75  3.000
 MP9  H241  C24  C1    110.51  3.000
 MP9  C25   C24  C1    115.48  3.000
 MP9  H25   C25  N29   113.71  3.000
 MP9  H25   C25  C26   107.03  3.000
 MP9  N29   C25  C26   109.37  3.000
 MP9  H25   C25  C24   108.12  3.000
 MP9  N29   C25  C24   107.85  3.000
 MP9  C26   C25  C24   110.78  3.000
 MP9  O28   C26  O27   123.60  3.000
 MP9  O28   C26  C25   111.38  3.000
 MP9  O27   C26  C25   125.02  3.000
 MP9  HO28  O28  C26   109.95  3.000
 MP9  H292  N29  H291  105.85  3.000
 MP9  H292  N29  C25   108.86  3.000
 MP9  H291  N29  C25   110.42  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
 MP9  CONST_01  C15   C14  C13  C12    0.00   0.0  0
 MP9  CONST_02  C15   C16  C17  C12    0.00   0.0  0
 MP9  CONST_03  C16   C17  C12  C13    0.00   0.0  0
 MP9  CONST_04  C16   C15  C14  C13    0.00   0.0  0
 MP9  CONST_05  C17   C12  C13  C14    0.00   0.0  0
 MP9  CONST_06  C17   C16  C15  C14    0.00   0.0  0
 MP9  CONST_07  N9    N10  C6   C2   180.00   0.0  0
 MP9  CONST_08  N8    N7   C6   C2   180.00   0.0  0
 MP9  CONST_09  N8    N9   N10  C6     0.00   0.0  0
 MP9  CONST_10  N9    N8   N7   C6     0.00   0.0  0
 MP9  CONST_11  N9    N10  C6   N7     0.00   0.0  0
 MP9  CONST_12  N10   N9   N8   N7     0.00   0.0  0
 MP9  CONST_13  N10   C6   N7   N8     0.00   0.0  0
 MP9  CONST_14  C13   C14  C15  C11  180.00   0.0  0
 MP9  CONST_15  C17   C16  C15  C11  180.00   0.0  0
 MP9  CONST_16  H14   C14  C13  C12  180.00   0.0  0
 MP9  CONST_17  H16   C16  C17  C12  180.00   0.0  0
 MP9  CONST_18  H17   C17  C12  C13  180.00   0.0  0
 MP9  CONST_19  H12   C12  C13  C14  180.00   0.0  0
 MP9  CONST_20  H13   C13  C14  C15  180.00   0.0  0
 MP9  CONST_21  HO28  O28  C26  C25  180.00   0.0  0
 MP9  Var_01    N10   C6   C2   C1    11.59  30.0  2
 MP9  Var_02    C15   C11  N9   N8   113.98  30.0  3
 MP9  Var_03    C14   C15  C11  N9   -94.96  30.0  2
 MP9  Var_04    C25   C24  C1   C2   -98.52  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MP9  chir_01  C25  C24  C26  N29  negativ

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
 MP9  plan-1  C1    0.020
 MP9  plan-1  C2    0.020
 MP9  plan-1  O3    0.020
 MP9  plan-1  N4    0.020
 MP9  plan-1  C5    0.020
 MP9  plan-1  C6    0.020
 MP9  plan-1  O23   0.020
 MP9  plan-1  C24   0.020
 MP9  plan-2  C2    0.020
 MP9  plan-2  C6    0.020
 MP9  plan-2  N7    0.020
 MP9  plan-2  N8    0.020
 MP9  plan-2  N9    0.020
 MP9  plan-2  N10   0.020
 MP9  plan-2  C11   0.020
 MP9  plan-3  C11   0.020
 MP9  plan-3  C12   0.020
 MP9  plan-3  C13   0.020
 MP9  plan-3  C14   0.020
 MP9  plan-3  C15   0.020
 MP9  plan-3  C16   0.020
 MP9  plan-3  C17   0.020
 MP9  plan-3  H13   0.020
 MP9  plan-3  H14   0.020
 MP9  plan-3  H16   0.020
 MP9  plan-3  H17   0.020
 MP9  plan-3  H12   0.020
 MP9  plan-4  C25   0.020
 MP9  plan-4  C26   0.020
 MP9  plan-4  O27   0.020
 MP9  plan-4  O28   0.020
 MP9  plan-4  HO28  0.020

