# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:49:53 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2-methyl-N-(3-propan-2-yloxyphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1
#
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
 MRN  MRN  2-methyl-N-(3-propan-2-yloxyphenyl)benzamide  ligand  39  20  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MRN
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
 MRN  N     N  NH1   0  -0.741  -0.8441  -0.7215   0.1717
 MRN  O1    O  O     0  -0.454  -1.0532   1.3854  -0.6671
 MRN  C2    C  CR6   0   0.102  -3.8861   1.1265   0.2621
 MRN  O2    O  O2    0  -0.486   3.6340   0.8905  -0.1508
 MRN  C3    C  CR6   0  -0.085  -3.0352   0.1393  -0.2567
 MRN  C4    C  CR16  0  -0.269  -3.5634  -1.0239  -0.8134
 MRN  C5    C  CR16  0  -0.263  -4.9339  -1.2260  -0.8699
 MRN  C6    C  CR16  0  -0.236  -5.7833  -0.2619  -0.3506
 MRN  C7    C  CR16  0  -0.298  -5.2580   0.8936   0.2112
 MRN  C8    C  C     0   0.489  -1.5537   0.3466  -0.2746
 MRN  C9    C  CR6   0   0.391   0.5413  -0.9014   0.2454
 MRN  C10   C  CR16  0  -0.441   1.4683   0.0989  -0.0186
 MRN  C11   C  CR6   0   0.427   2.8365  -0.1640   0.0995
 MRN  C12   C  CR16  0  -0.399   3.2812  -1.4305   0.4686
 MRN  C13   C  CR16  0  -0.231   2.3386  -2.4181   0.7315
 MRN  C14   C  CR16  0  -0.373   0.9845  -2.1731   0.6274
 MRN  C15   C  CH1   0  -0.002   5.0567   0.7710  -0.0658
 MRN  C16   C  CH3   0  -0.677   5.6221   0.1352  -1.3251
 MRN  C17   C  CH3   0  -0.663   5.5892   2.1741   0.1484
 MRN  HN    H  HNH1  0   0.421  -1.3850  -1.5016   0.5136
 MRN  H1    H  HCH3  0   0.254  -2.9695   3.0731   0.1322
 MRN  H1A   H  HCH3  0   0.246  -4.1863   2.9170   1.3943
 MRN  H1B   H  HCH3  0   0.244  -2.5893   2.2116   1.6116
 MRN  H4    H  HCR6  0   0.267  -2.9032  -1.7751  -1.2305
 MRN  H5    H  HCR6  0   0.263  -5.3304  -2.1284  -1.3152
 MRN  H6    H  HCR6  0   0.262  -6.8555  -0.4068  -0.3794
 MRN  H7    H  HCR6  0   0.255  -5.9303   1.6364   0.6237
 MRN  H10   H  HCR6  0   0.284   1.1565   1.0898  -0.3064
 MRN  H12   H  HCR6  0   0.275   4.3315  -1.6678   0.5584
 MRN  H13   H  HCR6  0   0.263   2.6775  -3.4034   1.0234
 MRN  H14   H  HCR6  0   0.266   0.2698  -2.9601   0.8348
 MRN  H15   H  HCH1  0   0.229   5.3213   0.1650   0.8079
 MRN  H16   H  HCH3  0   0.237   6.7057   0.0494  -1.2418
 MRN  H16A  H  HCH3  0   0.241   5.2267  -0.8658  -1.4992
 MRN  H16B  H  HCH3  0   0.231   5.3985   0.7482  -2.1999
 MRN  H17   H  HCH3  0   0.240   5.1757   2.6226   1.0521
 MRN  H17A  H  HCH3  0   0.234   6.6731   2.1439   0.2574
 MRN  H17B  H  HCH3  0   0.229   5.3559   2.8203  -0.6994
 MRN  C1    C  CH3   0  -0.731  -3.3782   2.3972   0.8823

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
 MRN  N    C8    single    1.358  0.020  1.358
 MRN  N    C9    single    1.399  0.020  1.399
 MRN  C1   C2    single    1.502  0.020  1.502
 MRN  O1   C8    double    1.218  0.020  1.218
 MRN  C2   C3    aromatic  1.403  0.020  1.403
 MRN  C2   C7    aromatic  1.392  0.020  1.392
 MRN  O2   C11   single    1.345  0.020  1.345
 MRN  O2   C15   single    1.430  0.020  1.430
 MRN  C3   C4    aromatic  1.394  0.020  1.394
 MRN  C3   C8    single    1.496  0.020  1.496
 MRN  C4   C5    aromatic  1.387  0.020  1.387
 MRN  C5   C6    aromatic  1.386  0.020  1.386
 MRN  C6   C7    aromatic  1.388  0.020  1.388
 MRN  C9   C10   aromatic  1.389  0.020  1.389
 MRN  C9   C14   aromatic  1.400  0.020  1.400
 MRN  C10  C11   aromatic  1.398  0.020  1.398
 MRN  C11  C12   aromatic  1.392  0.020  1.392
 MRN  C12  C13   aromatic  1.390  0.020  1.390
 MRN  C13  C14   aromatic  1.380  0.020  1.380
 MRN  C15  C16   single    1.520  0.020  1.520
 MRN  C15  C17   single    1.516  0.020  1.516
 MRN  N    HN    single    0.860  0.020  1.020
 MRN  C1   H1    single    0.970  0.020  1.090
 MRN  C1   H1A   single    0.970  0.020  1.090
 MRN  C1   H1B   single    0.970  0.020  1.090
 MRN  C4   H4    single    0.930  0.020  1.080
 MRN  C5   H5    single    0.930  0.020  1.080
 MRN  C6   H6    single    0.930  0.020  1.080
 MRN  C7   H7    single    0.930  0.020  1.080
 MRN  C10  H10   single    0.930  0.020  1.080
 MRN  C12  H12   single    0.930  0.020  1.080
 MRN  C13  H13   single    0.930  0.020  1.080
 MRN  C14  H14   single    0.930  0.020  1.080
 MRN  C15  H15   single    0.970  0.020  1.090
 MRN  C16  H16   single    0.970  0.020  1.090
 MRN  C16  H16A  single    0.970  0.020  1.090
 MRN  C16  H16B  single    0.970  0.020  1.090
 MRN  C17  H17   single    0.970  0.020  1.090
 MRN  C17  H17A  single    0.970  0.020  1.090
 MRN  C17  H17B  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
 MRN  HN    N    C9    114.43  3.000
 MRN  HN    N    C8    116.07  3.000
 MRN  C9    N    C8    129.50  3.000
 MRN  C7    C2   C3    117.80  3.000
 MRN  C7    C2   C1    119.31  3.000
 MRN  C3    C2   C1    122.88  3.000
 MRN  C15   O2   C11   120.87  3.000
 MRN  C8    C3   C4    119.09  3.000
 MRN  C8    C3   C2    120.51  3.000
 MRN  C4    C3   C2    120.35  3.000
 MRN  H4    C4   C5    119.05  3.000
 MRN  H4    C4   C3    120.10  3.000
 MRN  C5    C4   C3    120.84  3.000
 MRN  H5    C5   C6    120.67  3.000
 MRN  H5    C5   C4    120.05  3.000
 MRN  C6    C5   C4    119.29  3.000
 MRN  H6    C6   C7    119.81  3.000
 MRN  H6    C6   C5    120.26  3.000
 MRN  C7    C6   C5    119.92  3.000
 MRN  H7    C7   C6    119.34  3.000
 MRN  H7    C7   C2    118.87  3.000
 MRN  C6    C7   C2    121.80  3.000
 MRN  C3    C8   O1    121.93  3.000
 MRN  C3    C8   N     113.87  3.000
 MRN  O1    C8   N     124.20  3.000
 MRN  C14   C9   C10   119.65  3.000
 MRN  C14   C9   N     116.41  3.000
 MRN  C10   C9   N     123.94  3.000
 MRN  H10   C10  C11   118.58  3.000
 MRN  H10   C10  C9    121.31  3.000
 MRN  C11   C10  C9    120.10  3.000
 MRN  C12   C11  C10   120.40  3.000
 MRN  C12   C11  O2    124.96  3.000
 MRN  C10   C11  O2    114.64  3.000
 MRN  H12   C12  C13   119.16  3.000
 MRN  H12   C12  C11   122.16  3.000
 MRN  C13   C12  C11   118.68  3.000
 MRN  H13   C13  C14   119.30  3.000
 MRN  H13   C13  C12   119.04  3.000
 MRN  C14   C13  C12   121.66  3.000
 MRN  H14   C14  C13   120.26  3.000
 MRN  H14   C14  C9    120.23  3.000
 MRN  C13   C14  C9    119.51  3.000
 MRN  H15   C15  C17   108.32  3.000
 MRN  H15   C15  C16   109.84  3.000
 MRN  C17   C15  C16   111.94  3.000
 MRN  H15   C15  O2    109.50  3.000
 MRN  C17   C15  O2    106.29  3.000
 MRN  C16   C15  O2    110.84  3.000
 MRN  H16B  C16  H16A  108.27  3.000
 MRN  H16B  C16  H16   108.00  3.000
 MRN  H16A  C16  H16   107.48  3.000
 MRN  H16B  C16  C15   110.67  3.000
 MRN  H16A  C16  C15   112.43  3.000
 MRN  H16   C16  C15   109.84  3.000
 MRN  H17B  C17  H17A  107.87  3.000
 MRN  H17B  C17  H17   108.62  3.000
 MRN  H17A  C17  H17   107.81  3.000
 MRN  H17B  C17  C15   111.29  3.000
 MRN  H17A  C17  C15   109.74  3.000
 MRN  H17   C17  C15   111.38  3.000
 MRN  H1B   C1   H1A   107.68  3.000
 MRN  H1B   C1   H1    107.14  3.000
 MRN  H1A   C1   H1    107.83  3.000
 MRN  H1B   C1   C2    112.14  3.000
 MRN  H1A   C1   C2    110.30  3.000
 MRN  H1    C1   C2    111.55  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
 MRN  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 MRN  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 MRN  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 MRN  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 MRN  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 MRN  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 MRN  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 MRN  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 MRN  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 MRN  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 MRN  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 MRN  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 MRN  CONST_13  C11  C10  C9   N     180.00   0.0  0
 MRN  CONST_14  C13  C14  C9   N     180.00   0.0  0
 MRN  CONST_15  C4   C3   C2   C1    180.00   0.0  0
 MRN  CONST_16  C6   C7   C2   C1    180.00   0.0  0
 MRN  CONST_17  C9   C10  C11  O2    180.00   0.0  0
 MRN  CONST_18  C13  C12  C11  O2    180.00   0.0  0
 MRN  CONST_19  C8   C3   C4   C5    180.00   0.0  0
 MRN  CONST_20  C8   C3   C2   C7    180.00   0.0  0
 MRN  CONST_21  H4   C4   C3   C2    180.00   0.0  0
 MRN  CONST_22  H6   C6   C7   C2    180.00   0.0  0
 MRN  CONST_23  H7   C7   C2   C3    180.00   0.0  0
 MRN  CONST_24  H5   C5   C4   C3    180.00   0.0  0
 MRN  CONST_25  H13  C13  C14  C9    180.00   0.0  0
 MRN  CONST_26  H14  C14  C9   C10   180.00   0.0  0
 MRN  CONST_27  H12  C12  C11  C10   180.00   0.0  0
 MRN  CONST_28  H10  C10  C11  C12   180.00   0.0  0
 MRN  CONST_29  C9   N    C8   C3    180.00   0.0  0
 MRN  CONST_30  C10  C9   N    C8      0.00   0.0  0
 MRN  CONST_31  C14  C9   N    C8    180.00   0.0  0
 MRN  CONST_32  HN   N    C9   C10   180.00   0.0  0
 MRN  CONST_33  C9   N    C8   O1      0.00   0.0  0
 MRN  Var_01    C2   C3   C8   N     133.63  30.0  2
 MRN  Var_02    H1   C1   C2   C3     71.72  30.0  2
 MRN  Var_03    C16  C15  O2   C11    80.25  30.0  3
 MRN  Var_04    H16  C16  C15  O2   -179.84  30.0  3
 MRN  Var_05    H17  C17  C15  O2     58.68  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
 MRN  plan-1  C2   0.020
 MRN  plan-1  C3   0.020
 MRN  plan-1  C4   0.020
 MRN  plan-1  C5   0.020
 MRN  plan-1  C6   0.020
 MRN  plan-1  C7   0.020
 MRN  plan-1  C8   0.020
 MRN  plan-1  H4   0.020
 MRN  plan-1  H5   0.020
 MRN  plan-1  H6   0.020
 MRN  plan-1  H7   0.020
 MRN  plan-1  C1   0.020
 MRN  plan-2  N    0.020
 MRN  plan-2  O2   0.020
 MRN  plan-2  C9   0.020
 MRN  plan-2  C10  0.020
 MRN  plan-2  C11  0.020
 MRN  plan-2  C12  0.020
 MRN  plan-2  C13  0.020
 MRN  plan-2  C14  0.020
 MRN  plan-2  H10  0.020
 MRN  plan-2  H12  0.020
 MRN  plan-2  H13  0.020
 MRN  plan-2  H14  0.020
 MRN  plan-3  N    0.020
 MRN  plan-3  O1   0.020
 MRN  plan-3  C3   0.020
 MRN  plan-3  C8   0.020
 MRN  plan-3  C9   0.020
 MRN  plan-3  HN   0.020

