47K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C1	sing	1.53Å	1.52Å
C5	C4	sing	1.53Å	1.52Å
C4	N	sing	1.47Å	1.50Å
O	C7	doub	1.21Å	1.25Å
N	C6	sing	1.47Å	1.50Å
C12	C11	sing	1.53Å	1.51Å
N2	O1	sing	1.21Å	1.42Å	Aromatic
N2	C10	doub	1.30Å	1.29Å	Aromatic
O1	C8	sing	1.34Å	1.35Å	Aromatic
C7	C6	sing	1.51Å	1.52Å
C7	N1	sing	1.35Å	1.33Å
C10	C11	sing	1.51Å	1.50Å
C10	C9	sing	1.41Å	1.40Å	Aromatic
C8	C9	doub	1.37Å	1.35Å	Aromatic
C8	N1	sing	1.39Å	1.39Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
N1	H7	sing	0.97Å	1.00Å
C9	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C1	H17	sing	1.09Å	1.10Å
C11	C2	sing	1.53Å	78.52Å
N	C3	sing	1.47Å	79.25Å
C3	C13	sing	1.53Å	0.00Å
C2	H10	sing	1.09Å	0.00Å
C2	H14	sing	1.09Å	0.00Å
C2	H15	sing	1.09Å	0.00Å
C3	H19	sing	1.09Å	0.00Å
C3	H20	sing	1.09Å	0.00Å
C5	H4	sing	1.09Å	1.10Å
C13	H21	sing	1.09Å	0.00Å
C1	C13	sing	1.53Å	77.76Å
C1	C15	sing	1.53Å	77.76Å
C13	H16	sing	1.09Å	0.00Å
C15	H18	sing	1.09Å	0.00Å
C15	H22	sing	1.09Å	0.00Å
C15	H23	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C5	C4	111.2°	109.3°
C1	C5	H3	109.1°	109.5°
C5	C1	H17	118.7°	109.5°
C1	C5	H4	109.1°	109.5°
C5	C1	C13	67.3°	109.2°
C5	C1	C15	67.3°	109.6°
C5	C4	N	109.9°	109.5°
C5	C4	H1	109.4°	109.5°
C5	C4	H2	109.4°	109.5°
C4	C5	H3	109.0°	109.5°
C4	C5	H4	109.0°	109.5°
C4	N	C6	111.7°	111.0°
N	C4	H1	109.3°	109.4°
N	C4	H2	109.3°	109.4°
C4	N	C3	16.6°	111.2°
O	C7	C6	115.7°	120.0°
O	C7	N1	133.6°	120.0°
N	C6	C7	112.1°	109.5°
N	C6	H5	108.8°	109.4°
N	C6	H6	108.8°	109.5°
C6	N	C3	117.1°	110.9°
C12	C11	C10	108.3°	109.5°
C12	C11	H9	106.6°	109.4°
C11	C12	H11	109.5°	109.5°
C11	C12	H12	109.5°	109.5°
C11	C12	H13	109.5°	109.5°
C12	C11	C2	19.8°	109.5°
O1	N2	C10	106.6°	111.8°
N2	O1	C8	107.0°	111.5°
N2	C10	C11	122.3°	126.7°
N2	C10	C9	111.3°	106.5°
O1	C8	C9	110.0°	106.2°
O1	C8	N1	120.9°	126.9°
C6	C7	N1	110.7°	120.0°
C7	C6	H5	108.8°	109.4°
C7	C6	H6	108.8°	109.5°
C7	N1	C8	120.5°	120.0°
C7	N1	H7	119.8°	120.0°
C11	C10	C9	126.3°	126.7°
C10	C11	H9	106.8°	109.5°
C10	C11	C2	103.4°	109.5°
C10	C9	C8	105.1°	103.9°
C10	C9	H8	127.4°	128.0°
C9	C8	N1	129.2°	126.8°
C8	C9	H8	127.4°	128.1°
C8	N1	H7	119.7°	120.0°
H1	C4	H2	109.5°	109.5°
H3	C5	H4	109.5°	109.5°
H5	C6	H6	109.5°	109.5°
H9	C11	C2	90.3°	109.4°
H11	C12	H12	109.4°	109.5°
H11	C12	H13	109.4°	109.5°
H12	C12	H13	109.5°	109.4°
H17	C1	C13	118.8°	109.5°
H17	C1	C15	118.8°	109.5°
C11	C2	H10	90.0°	109.4°
C11	C2	H14	90.0°	109.5°
C11	C2	H15	90.0°	109.5°
N	C3	C13	90.0°	109.5°
N	C3	H19	90.0°	109.5°
N	C3	H20	90.0°	109.5°
C13	C3	H19	90.0°	109.4°
C13	C3	H20	90.0°	109.4°
C3	C13	H21	90.0°	109.5°
C3	C13	C1	90.0°	109.3°
C3	C13	H16	90.0°	109.5°
H10	C2	H14	90.0°	109.5°
H10	C2	H15	90.0°	109.4°
H14	C2	H15	90.0°	109.5°
H19	C3	H20	90.0°	109.5°
H21	C13	C1	90.0°	109.5°
H21	C13	H16	90.0°	109.5°
C13	C1	C15	0.0°	109.6°
C1	C13	H16	90.0°	109.5°
C1	C15	H18	90.0°	109.4°
C1	C15	H22	90.0°	109.5°
C1	C15	H23	90.0°	109.5°
H18	C15	H22	90.0°	109.5°
H18	C15	H23	90.0°	109.5°
H22	C15	H23	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C5	C4	H3	120.3°	119.9°
C1	C5	C4	H4	120.3°	120.0°
C1	C5	C4	N	70.1°	59.2°
C1	C5	C4	H1	169.9°	60.8°
C1	C5	C4	H2	49.9°	179.2°
C1	C5	H3	H4	119.3°	120.1°
C5	C1	H17	C13	78.3°	119.7°
C5	C1	H17	C15	78.3°	120.2°
C5	C1	C13	C3	90.0°	57.6°
C5	C1	C13	H21	90.0°	62.3°
C5	C1	C13	C15	90.0°	120.0°
C5	C1	C13	H16	90.0°	177.6°
C5	C1	C15	H18	90.0°	60.0°
C5	C1	C15	H22	90.0°	180.0°
C5	C1	C15	H23	90.0°	60.0°
C5	C4	N	H1	120.0°	120.0°
C5	C4	N	H2	120.1°	120.0°
C5	C4	N	C6	178.3°	174.2°
C5	C4	H1	H2	119.9°	120.0°
C4	C5	H3	H4	119.2°	120.1°
C4	C5	C1	H17	120.1°	62.2°
C5	C4	N	C3	69.1°	61.8°
C4	C5	C1	C13	128.5°	57.6°
C4	C5	C1	C15	128.5°	177.6°
C4	N	C6	C3	17.2°	124.2°
C4	N	C6	C7	69.8°	170.0°
N	C4	H1	H2	119.8°	120.0°
N	C4	C5	H3	50.1°	60.8°
C4	N	C6	H5	50.6°	50.0°
C4	N	C6	H6	169.8°	70.0°
C4	N	C3	C13	90.0°	61.7°
C4	N	C3	H19	90.0°	58.2°
C4	N	C3	H20	90.0°	178.3°
N	C4	C5	H4	169.6°	179.1°
O	C7	C6	N	24.7°	0.1°
O	C7	C6	N1	179.5°	179.9°
O	C7	N1	C8	0.8°	0.1°
O	C7	C6	H5	145.2°	120.0°
O	C7	C6	H6	95.7°	120.0°
O	C7	N1	H7	179.2°	180.0°
N	C6	C7	H5	120.4°	119.9°
N	C6	C7	H6	120.4°	120.0°
N	C6	C7	N1	155.8°	180.0°
C6	N	C4	H1	61.7°	65.8°
C6	N	C4	H2	58.2°	54.2°
N	C6	H5	H6	118.8°	120.0°
C6	N	C3	C13	90.0°	174.2°
C6	N	C3	H19	90.0°	65.9°
C6	N	C3	H20	90.0°	54.2°
C12	C11	C10	N2	116.2°	144.9°
C12	C11	C10	H9	114.5°	120.0°
C12	C11	C10	C2	20.0°	120.0°
C12	C11	C10	C9	64.1°	35.4°
C12	C11	H9	C2	11.5°	120.0°
C11	C12	H11	H12	120.0°	120.0°
C11	C12	H11	H13	120.0°	120.0°
C11	C12	H12	H13	120.0°	120.0°
C12	C11	C2	H10	90.0°	60.0°
C12	C11	C2	H14	90.0°	60.0°
C12	C11	C2	H15	90.0°	180.0°
O1	N2	C10	C11	179.8°	180.0°
O1	N2	C10	C9	0.1°	0.3°
N2	O1	C8	C9	0.6°	0.4°
N2	O1	C8	N1	178.0°	179.8°
C10	N2	O1	C8	0.4°	0.4°
N2	C10	C11	C9	179.7°	179.7°
N2	C10	C9	C8	0.3°	0.0°
N2	C10	C9	H8	179.8°	180.0°
N2	C10	C11	H9	1.7°	25.0°
N2	C10	C11	C2	96.2°	95.0°
O1	C8	N1	C7	35.2°	0.2°
O1	C8	C9	C10	0.5°	0.2°
O1	C8	C9	N1	178.5°	179.8°
O1	C8	N1	H7	144.8°	179.7°
O1	C8	C9	H8	179.5°	179.8°
C6	C7	N1	C8	179.8°	180.0°
C7	C6	H5	H6	118.7°	120.0°
C6	C7	N1	H7	0.2°	0.1°
C7	C6	N	C3	52.6°	65.8°
C7	N1	C8	C9	146.5°	180.0°
C7	N1	C8	H7	180.0°	179.9°
N1	C7	C6	H5	35.3°	60.1°
N1	C7	C6	H6	83.8°	59.9°
C11	C10	C9	C8	179.4°	179.8°
C11	C10	C9	H8	0.5°	0.2°
C10	C11	H9	C2	104.1°	120.0°
C10	C11	C12	H11	180.0°	60.0°
C10	C11	C12	H12	60.0°	180.0°
C10	C11	C12	H13	60.0°	60.0°
C10	C11	C2	H10	90.0°	60.0°
C10	C11	C2	H14	90.0°	180.0°
C10	C11	C2	H15	90.0°	60.0°
C10	C9	C8	H8	180.0°	180.0°
C10	C9	C8	N1	177.9°	180.0°
C9	C10	C11	H9	178.6°	155.3°
C9	C10	C11	C2	84.1°	84.7°
C9	C8	N1	H7	33.5°	0.1°
N1	C8	C9	H8	2.0°	0.0°
H1	C4	C5	H3	69.9°	179.2°
H1	C4	N	C3	50.9°	58.2°
H1	C4	C5	H4	49.6°	59.2°
H2	C4	C5	H3	170.2°	59.2°
H2	C4	N	C3	170.8°	178.2°
H2	C4	C5	H4	70.3°	60.9°
H3	C5	C1	H17	0.2°	177.8°
H3	C5	C1	C13	111.2°	62.3°
H3	C5	C1	C15	111.2°	57.7°
H5	C6	N	C3	67.8°	174.2°
H6	C6	N	C3	173.0°	54.2°
H9	C11	C12	H11	65.4°	60.0°
H9	C11	C12	H12	54.6°	60.0°
H9	C11	C12	H13	174.6°	180.0°
H9	C11	C2	H10	90.0°	NaN°
H9	C11	C2	H14	90.0°	60.0°
H9	C11	C2	H15	90.0°	60.1°
H11	C12	H12	H13	119.9°	120.0°
H11	C12	C11	C2	101.3°	180.0°
H12	C12	C11	C2	18.7°	60.0°
H13	C12	C11	C2	138.7°	60.0°
H17	C1	C13	C3	90.0°	62.3°
H17	C1	C5	H4	119.7°	57.7°
H17	C1	C13	H21	90.0°	177.8°
H17	C1	C13	C15	90.0°	120.1°
H17	C1	C13	H16	90.0°	57.7°
H17	C1	C15	H18	90.0°	60.2°
H17	C1	C15	H22	90.0°	59.8°
H17	C1	C15	H23	90.0°	179.9°
C11	C2	H10	H14	90.0°	120.0°
C11	C2	H10	H15	90.0°	120.0°
C11	C2	H14	H15	90.0°	120.0°
N	C3	C13	H19	90.0°	120.0°
N	C3	C13	H20	90.0°	120.0°
N	C3	H19	H20	90.0°	120.1°
N	C3	C13	H21	90.0°	60.8°
N	C3	C13	C1	90.0°	59.1°
N	C3	C13	H16	90.0°	179.1°
C13	C3	H19	H20	90.0°	119.9°
C3	C13	H21	C1	90.0°	119.8°
C3	C13	H21	H16	90.0°	120.1°
C3	C13	C1	H16	90.0°	120.0°
C3	C13	C1	C15	90.0°	177.6°
H10	C2	H14	H15	90.0°	120.0°
H19	C3	C13	H21	90.0°	179.2°
H19	C3	C13	C1	90.0°	60.9°
H19	C3	C13	H16	90.0°	59.1°
H20	C3	C13	H21	90.0°	59.3°
H20	C3	C13	C1	90.0°	179.2°
H20	C3	C13	H16	90.0°	60.8°
H4	C5	C1	C13	8.3°	177.6°
H4	C5	C1	C15	8.3°	62.4°
H21	C13	C1	H16	90.0°	120.1°
H21	C13	C1	C15	90.0°	57.7°
C13	C1	C15	H18	90.0°	179.7°
C13	C1	C15	H22	90.0°	60.3°
C13	C1	C15	H23	90.0°	59.8°
C15	C1	C13	H16	90.0°	62.5°
C1	C15	H18	H22	90.0°	120.0°
C1	C15	H18	H23	90.0°	120.0°
C1	C15	H22	H23	90.0°	120.0°
H18	C15	H22	H23	90.0°	120.0°

Release date:	2016-02-17
Definition date:	2015-02-11
Last modified:	2016-02-12
Release status:	REL
Processing site:	EBI
Derived from:	4Y4C