# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 07:10:59 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 3-{[acetyl(methyl)amino]methyl}-4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1cc(ccc1N)C(=O)N(C)Cc2cc3ccccc3n2C)C(C)=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
 ZAM  ZAM  3-{[acetyl(methyl)amino]methyl}-4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]benzamide  ligand  54  28  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZAM
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
 ZAM  C13   C  CH2   0  -0.357  -0.2662  -0.7597   5.0117
 ZAM  C21   C  C     0   0.513   1.3507   0.9287   5.6385
 ZAM  C27   C  C     0   0.521   0.2184   0.8364   0.2908
 ZAM  C30   C  CH2   0  -0.421   0.0020   1.9237  -1.8721
 ZAM  C33   C  CH3   0  -0.539  -1.8741   0.5920  -1.0361
 ZAM  C01   C  CR6   0   0.280  -0.8003  -2.2692   3.0750
 ZAM  C02   C  CR6   0   0.053  -0.3740  -1.0025   3.5246
 ZAM  C03   C  CR16  0  -0.326  -0.0685  -0.0275   2.5946
 ZAM  C04   C  CR6   0  -0.063  -0.2139  -0.2377   1.2231
 ZAM  C05   C  CR16  0  -0.274  -0.6372  -1.4910   0.7895
 ZAM  C06   C  CR16  0  -0.315  -0.9163  -2.4927   1.6987
 ZAM  N16   N  NT    0  -0.445   0.0664   0.5995   5.3664
 ZAM  C17   C  CH3   0  -0.538  -1.0375   1.5354   5.4665
 ZAM  O22   O  O     0  -0.500   2.2626   0.1186   5.5330
 ZAM  C23   C  CH3   0  -0.801   1.6088   2.3504   6.0737
 ZAM  N28   N  NT    0  -0.456  -0.5086   1.0394  -0.8370
 ZAM  O29   O  O     0  -0.494   1.2263   1.4904   0.5400
 ZAM  C37   C  CR5   0   0.365   0.0191   1.2645  -3.2099
 ZAM  C38   C  CR15  0  -0.451  -0.7047   1.5952  -4.3205
 ZAM  C39   C  CR56  0   0.073  -0.3562   0.6639  -5.3424
 ZAM  C40   C  CR56  0   0.350   0.5901  -0.2182  -4.7740
 ZAM  N41   N  NR5   0  -0.565   0.8122   0.1747  -3.4817
 ZAM  C43   C  CH3   0  -0.545   1.6893  -0.4985  -2.5548
 ZAM  C47   C  CR16  0  -0.350  -0.7483   0.4800  -6.6731
 ZAM  C48   C  CR16  0  -0.275  -0.2005  -0.5630  -7.3941
 ZAM  C51   C  CR16  0  -0.320   1.1421  -1.2746  -5.4987
 ZAM  C52   C  CR16  0  -0.281   0.7362  -1.4314  -6.8107
 ZAM  H131  H  HCH2  0   0.272   0.4778  -1.4296   5.4490
 ZAM  H132  H  HCH2  0   0.269  -1.2186  -1.0123   5.4884
 ZAM  H301  H  HCH2  0   0.275  -0.6277   2.8154  -1.9411
 ZAM  H302  H  HCH2  0   0.289   0.9960   2.2630  -1.5844
 ZAM  H331  H  HCH3  0   0.269  -2.3316   0.3015  -0.0955
 ZAM  H332  H  HCH3  0   0.257  -2.4590   1.4165  -1.4464
 ZAM  H333  H  HCH3  0   0.245  -1.9429  -0.2451  -1.7328
 ZAM  H03   H  HCR6  0   0.245   0.2793   0.9378   2.9405
 ZAM  H05   H  HCR6  0   0.261  -0.7303  -1.7098  -0.2667
 ZAM  H06   H  HCR6  0   0.262  -1.2258  -3.4682   1.3433
 ZAM  H101  H  HNH2  0   0.388  -1.2291  -4.1808   3.5913
 ZAM  H102  H  HNH2  0   0.391  -0.6771  -3.2542   4.8618
 ZAM  H171  H  HCH3  0   0.260  -0.7444   2.5364   5.1601
 ZAM  H172  H  HCH3  0   0.260  -1.8353   1.2172   4.7981
 ZAM  H173  H  HCH3  0   0.252  -1.4413   1.5842   6.4803
 ZAM  H231  H  HCH3  0   0.269   2.6463   2.4470   6.3824
 ZAM  H232  H  HCH3  0   0.269   1.4310   3.0502   5.2550
 ZAM  H233  H  HCH3  0   0.264   0.9679   2.6525   6.9023
 ZAM  H38   H  HCR5  0   0.250  -1.4106   2.4086  -4.3869
 ZAM  H431  H  HCH3  0   0.268   2.4862  -0.9944  -3.1036
 ZAM  H432  H  HCH3  0   0.259   2.1563   0.2145  -1.8795
 ZAM  H433  H  HCH3  0   0.248   1.1599  -1.2476  -1.9637
 ZAM  H47   H  HCR6  0   0.245  -1.4715   1.1442  -7.1304
 ZAM  H48   H  HCR6  0   0.246  -0.4960  -0.7181  -8.4238
 ZAM  H51   H  HCR6  0   0.261   1.8619  -1.9539  -5.0595
 ZAM  H52   H  HCR6  0   0.249   1.1491  -2.2404  -7.3993
 ZAM  N10   N  NH2   0  -0.859  -1.1451  -3.2512   3.9702

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
 ZAM  C13  C02   single    1.511  0.020  1.511
 ZAM  C13  N16   single    1.444  0.020  1.444
 ZAM  C13  H131  single    0.970  0.020  1.090
 ZAM  C13  H132  single    0.970  0.020  1.090
 ZAM  C21  N16   single    1.353  0.020  1.353
 ZAM  C21  O22   double    1.224  0.020  1.224
 ZAM  C21  C23   single    1.509  0.020  1.509
 ZAM  C27  C04   single    1.487  0.020  1.487
 ZAM  C27  N28   single    1.357  0.020  1.357
 ZAM  C27  O29   double    1.227  0.020  1.227
 ZAM  C30  N28   single    1.454  0.020  1.454
 ZAM  C30  C37   single    1.491  0.020  1.491
 ZAM  C30  H301  single    0.970  0.020  1.090
 ZAM  C30  H302  single    0.970  0.020  1.090
 ZAM  C33  N28   single    1.451  0.020  1.451
 ZAM  C33  H331  single    0.970  0.020  1.090
 ZAM  C33  H332  single    0.970  0.020  1.090
 ZAM  C33  H333  single    0.970  0.020  1.090
 ZAM  C01  C02   aromatic  1.410  0.020  1.410
 ZAM  C01  C06   aromatic  1.399  0.020  1.399
 ZAM  C01  N10   single    1.373  0.020  1.373
 ZAM  C02  C03   aromatic  1.382  0.020  1.382
 ZAM  C03  C04   aromatic  1.395  0.020  1.395
 ZAM  C03  H03   single    0.930  0.020  1.080
 ZAM  C04  C05   aromatic  1.392  0.020  1.392
 ZAM  C05  C06   aromatic  1.381  0.020  1.381
 ZAM  C05  H05   single    0.930  0.020  1.080
 ZAM  C06  H06   single    0.930  0.020  1.080
 ZAM  N10  H101  single    0.890  0.020  1.040
 ZAM  N10  H102  single    0.890  0.020  1.040
 ZAM  N16  C17   single    1.451  0.020  1.451
 ZAM  C17  H171  single    0.970  0.020  1.090
 ZAM  C17  H172  single    0.970  0.020  1.090
 ZAM  C17  H173  single    0.970  0.020  1.090
 ZAM  C23  H231  single    0.970  0.020  1.090
 ZAM  C23  H232  single    0.970  0.020  1.090
 ZAM  C23  H233  single    0.970  0.020  1.090
 ZAM  C37  C38   aromatic  1.366  0.020  1.366
 ZAM  C37  N41   aromatic  1.375  0.020  1.375
 ZAM  C38  C39   aromatic  1.426  0.020  1.426
 ZAM  C38  H38   single    0.930  0.020  1.080
 ZAM  C39  C40   aromatic  1.413  0.020  1.413
 ZAM  C39  C47   aromatic  1.399  0.020  1.399
 ZAM  C40  N41   aromatic  1.369  0.020  1.369
 ZAM  C40  C51   aromatic  1.395  0.020  1.395
 ZAM  N41  C43   single    1.443  0.020  1.443
 ZAM  C43  H431  single    0.970  0.020  1.090
 ZAM  C43  H432  single    0.970  0.020  1.090
 ZAM  C43  H433  single    0.970  0.020  1.090
 ZAM  C47  C48   aromatic  1.381  0.020  1.381
 ZAM  C47  H47   single    0.930  0.020  1.080
 ZAM  C48  C52   aromatic  1.404  0.020  1.404
 ZAM  C48  H48   single    0.930  0.020  1.080
 ZAM  C51  C52   aromatic  1.382  0.020  1.382
 ZAM  C51  H51   single    0.930  0.020  1.080
 ZAM  C52  H52   single    0.930  0.020  1.080

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
 ZAM  H132  C13  H131  106.07  3.000
 ZAM  H132  C13  N16   108.10  3.000
 ZAM  H131  C13  N16   108.79  3.000
 ZAM  H132  C13  C02   109.24  3.000
 ZAM  H131  C13  C02   110.13  3.000
 ZAM  N16   C13  C02   114.18  3.000
 ZAM  C23   C21  O22   121.39  3.000
 ZAM  C23   C21  N16   116.71  3.000
 ZAM  O22   C21  N16   121.90  3.000
 ZAM  O29   C27  N28   121.94  3.000
 ZAM  O29   C27  C04   119.78  3.000
 ZAM  N28   C27  C04   118.26  3.000
 ZAM  H302  C30  H301  106.75  3.000
 ZAM  H302  C30  C37   111.36  3.000
 ZAM  H301  C30  C37   108.08  3.000
 ZAM  H302  C30  N28   108.78  3.000
 ZAM  H301  C30  N28   109.79  3.000
 ZAM  C37   C30  N28   111.95  3.000
 ZAM  H333  C33  H332  107.81  3.000
 ZAM  H333  C33  H331  108.75  3.000
 ZAM  H332  C33  H331  107.59  3.000
 ZAM  H333  C33  N28   112.55  3.000
 ZAM  H332  C33  N28   108.85  3.000
 ZAM  H331  C33  N28   111.12  3.000
 ZAM  N10   C01  C06   120.42  3.000
 ZAM  N10   C01  C02   120.70  3.000
 ZAM  C06   C01  C02   118.83  3.000
 ZAM  C03   C02  C01   119.09  3.000
 ZAM  C03   C02  C13   122.24  3.000
 ZAM  C01   C02  C13   118.67  3.000
 ZAM  H03   C03  C04   118.81  3.000
 ZAM  H03   C03  C02   119.02  3.000
 ZAM  C04   C03  C02   122.16  3.000
 ZAM  C05   C04  C03   118.26  3.000
 ZAM  C05   C04  C27   122.93  3.000
 ZAM  C03   C04  C27   118.51  3.000
 ZAM  H05   C05  C06   118.57  3.000
 ZAM  H05   C05  C04   120.79  3.000
 ZAM  C06   C05  C04   120.62  3.000
 ZAM  H06   C06  C05   119.66  3.000
 ZAM  H06   C06  C01   119.35  3.000
 ZAM  C05   C06  C01   120.99  3.000
 ZAM  C17   N16  C21   123.45  3.000
 ZAM  C17   N16  C13   116.69  3.000
 ZAM  C21   N16  C13   119.81  3.000
 ZAM  H173  C17  H172  108.18  3.000
 ZAM  H173  C17  H171  108.68  3.000
 ZAM  H172  C17  H171  107.08  3.000
 ZAM  H173  C17  N16   111.97  3.000
 ZAM  H172  C17  N16   109.07  3.000
 ZAM  H171  C17  N16   111.68  3.000
 ZAM  H233  C23  H232  107.26  3.000
 ZAM  H233  C23  H231  108.70  3.000
 ZAM  H232  C23  H231  108.16  3.000
 ZAM  H233  C23  C21   112.31  3.000
 ZAM  H232  C23  C21   111.09  3.000
 ZAM  H231  C23  C21   109.20  3.000
 ZAM  C33   N28  C30   114.86  3.000
 ZAM  C33   N28  C27   124.90  3.000
 ZAM  C30   N28  C27   119.64  3.000
 ZAM  N41   C37  C38   109.68  3.000
 ZAM  N41   C37  C30   122.29  3.000
 ZAM  C38   C37  C30   128.03  3.000
 ZAM  H38   C38  C39   127.46  3.000
 ZAM  H38   C38  C37   125.38  3.000
 ZAM  C39   C38  C37   107.16  3.000
 ZAM  C47   C39  C40   119.22  3.000
 ZAM  C47   C39  C38   134.34  3.000
 ZAM  C40   C39  C38   106.45  3.000
 ZAM  C51   C40  N41   130.06  3.000
 ZAM  C51   C40  C39   121.93  3.000
 ZAM  N41   C40  C39   108.01  3.000
 ZAM  C43   N41  C40   124.84  3.000
 ZAM  C43   N41  C37   126.41  3.000
 ZAM  C40   N41  C37   108.69  3.000
 ZAM  H433  C43  H432  108.78  3.000
 ZAM  H433  C43  H431  108.41  3.000
 ZAM  H432  C43  H431  107.32  3.000
 ZAM  H433  C43  N41   111.92  3.000
 ZAM  H432  C43  N41   110.74  3.000
 ZAM  H431  C43  N41   109.52  3.000
 ZAM  H47   C47  C48   120.49  3.000
 ZAM  H47   C47  C39   120.53  3.000
 ZAM  C48   C47  C39   118.98  3.000
 ZAM  H48   C48  C52   119.26  3.000
 ZAM  H48   C48  C47   119.77  3.000
 ZAM  C52   C48  C47   120.97  3.000
 ZAM  H51   C51  C52   120.60  3.000
 ZAM  H51   C51  C40   121.83  3.000
 ZAM  C52   C51  C40   117.56  3.000
 ZAM  H52   C52  C51   119.27  3.000
 ZAM  H52   C52  C48   119.39  3.000
 ZAM  C51   C52  C48   121.34  3.000
 ZAM  H102  N10  H101  111.66  3.000
 ZAM  H102  N10  C01   117.56  3.000
 ZAM  H101  N10  C01   115.83  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
 ZAM  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 ZAM  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 ZAM  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 ZAM  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 ZAM  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 ZAM  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 ZAM  CONST_07  C40   C39  C38  C37     0.00   0.0  0
 ZAM  CONST_08  C47   C39  C38  C37   180.00   0.0  0
 ZAM  CONST_09  C39   C40  N41  C37     0.00   0.0  0
 ZAM  CONST_10  C51   C40  N41  C37   180.00   0.0  0
 ZAM  CONST_11  C40   N41  C37  C38     0.00   0.0  0
 ZAM  CONST_12  N41   C40  C39  C38     0.00   0.0  0
 ZAM  CONST_13  C51   C40  C39  C38   180.00   0.0  0
 ZAM  CONST_14  C48   C47  C39  C38   180.00   0.0  0
 ZAM  CONST_15  N41   C37  C38  C39     0.00   0.0  0
 ZAM  CONST_16  C52   C51  C40  C39     0.00   0.0  0
 ZAM  CONST_17  C52   C48  C47  C39     0.00   0.0  0
 ZAM  CONST_18  C48   C47  C39  C40     0.00   0.0  0
 ZAM  CONST_19  C48   C52  C51  C40     0.00   0.0  0
 ZAM  CONST_20  C47   C39  C40  N41   180.00   0.0  0
 ZAM  CONST_21  C52   C51  C40  N41   180.00   0.0  0
 ZAM  CONST_22  C51   C40  C39  C47     0.00   0.0  0
 ZAM  CONST_23  C51   C52  C48  C47     0.00   0.0  0
 ZAM  CONST_24  C06   C01  C02  C13   180.00   0.0  0
 ZAM  CONST_25  C04   C03  C02  C13   180.00   0.0  0
 ZAM  CONST_26  C02   C03  C04  C27   180.00   0.0  0
 ZAM  CONST_27  C06   C05  C04  C27   180.00   0.0  0
 ZAM  CONST_28  C39   C38  C37  C30   180.00   0.0  0
 ZAM  CONST_29  C40   N41  C37  C30   180.00   0.0  0
 ZAM  CONST_30  N10   C01  C02  C03   180.00   0.0  0
 ZAM  CONST_31  N10   C01  C06  C05   180.00   0.0  0
 ZAM  CONST_32  C43   N41  C37  C38   180.00   0.0  0
 ZAM  CONST_33  C43   N41  C40  C39   180.00   0.0  0
 ZAM  CONST_34  C51   C40  N41  C43     0.00   0.0  0
 ZAM  CONST_35  H03   C03  C02  C01   180.00   0.0  0
 ZAM  CONST_36  H05   C05  C06  C01   180.00   0.0  0
 ZAM  CONST_37  H06   C06  C01  C02   180.00   0.0  0
 ZAM  CONST_38  H47   C47  C39  C38     0.00   0.0  0
 ZAM  CONST_39  H51   C51  C40  C39   180.00   0.0  0
 ZAM  CONST_40  H48   C48  C47  C39   180.00   0.0  0
 ZAM  CONST_41  H38   C38  C39  C40   180.00   0.0  0
 ZAM  CONST_42  H52   C52  C51  C40   180.00   0.0  0
 ZAM  CONST_43  H101  N10  C01  C02   180.00   0.0  0
 ZAM  CONST_45  C04   C27  N28  C30   180.00   0.0  0
 ZAM  CONST_47  O22   C21  N16  C13     0.00   0.0  0
 ZAM  CONST_48  C23   C21  N16  C13   180.00   0.0  0
 ZAM  CONST_49  O29   C27  N28  C30     0.00   0.0  0
 ZAM  CONST_51  O22   C21  N16  C17   180.00   0.0  0
 ZAM  CONST_52  C23   C21  N16  C17     0.00   0.0  0
 ZAM  Var_01    N16   C13  C02  C01  -174.94  30.0  2
 ZAM  Var_02    N28   C27  C04  C03  -143.76  30.0  2
 ZAM  Var_03    C38   C37  C30  N28   115.07  30.0  2
 ZAM  Var_04    H431  C43  N41  C37  -154.69  30.0  2
 ZAM  Var_05    C02   C13  N16  C21   -97.34  30.0  2
 ZAM  Var_06    C37   C30  N28  C27   127.28  30.0  1
 ZAM  Var_07    H171  C17  N16  C13  -146.69  30.0  3
 ZAM  Var_08    H331  C33  N28  C27    14.56  30.0  3
 ZAM  Var_09    H231  C23  C21  N16   172.71  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
 ZAM  plan-1  C13   0.020
 ZAM  plan-1  C27   0.020
 ZAM  plan-1  C01   0.020
 ZAM  plan-1  C02   0.020
 ZAM  plan-1  C03   0.020
 ZAM  plan-1  C04   0.020
 ZAM  plan-1  C05   0.020
 ZAM  plan-1  C06   0.020
 ZAM  plan-1  H03   0.020
 ZAM  plan-1  H05   0.020
 ZAM  plan-1  H06   0.020
 ZAM  plan-1  N10   0.020
 ZAM  plan-2  C30   0.020
 ZAM  plan-2  C37   0.020
 ZAM  plan-2  C38   0.020
 ZAM  plan-2  C39   0.020
 ZAM  plan-2  C40   0.020
 ZAM  plan-2  N41   0.020
 ZAM  plan-2  C43   0.020
 ZAM  plan-2  C47   0.020
 ZAM  plan-2  C48   0.020
 ZAM  plan-2  C51   0.020
 ZAM  plan-2  C52   0.020
 ZAM  plan-2  H38   0.020
 ZAM  plan-2  H47   0.020
 ZAM  plan-2  H48   0.020
 ZAM  plan-2  H51   0.020
 ZAM  plan-2  H52   0.020
 ZAM  plan-3  C13   0.020
 ZAM  plan-3  C21   0.020
 ZAM  plan-3  N16   0.020
 ZAM  plan-3  C17   0.020
 ZAM  plan-3  O22   0.020
 ZAM  plan-3  C23   0.020
 ZAM  plan-4  C27   0.020
 ZAM  plan-4  C30   0.020
 ZAM  plan-4  C33   0.020
 ZAM  plan-4  C04   0.020
 ZAM  plan-4  N28   0.020
 ZAM  plan-4  O29   0.020
 ZAM  plan-5  C01   0.020
 ZAM  plan-5  H101  0.020
 ZAM  plan-5  H102  0.020
 ZAM  plan-5  N10   0.020

