46S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.50Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	N1	sing	1.33Å	1.34Å	Aromatic
C2	C3	sing	1.40Å	1.40Å	Aromatic
N1	C4	doub	1.32Å	1.34Å	Aromatic
C3	N2	sing	1.39Å	1.37Å
C3	N	doub	1.33Å	1.33Å	Aromatic
C4	N	sing	1.32Å	1.34Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.08Å	1.08Å
N2	C7	sing	1.40Å	11.43Å
C7	C5	sing	1.55Å	0.00Å
C5	C8	sing	1.51Å	0.00Å
C8	C9	sing	1.54Å	0.00Å
C9	C10	sing	1.54Å	0.00Å
C10	C11	sing	1.51Å	0.00Å
C11	N2	sing	1.48Å	11.43Å
C7	H2	sing	1.09Å	0.00Å
C7	H3	sing	1.09Å	0.00Å
C5	H4	sing	1.09Å	0.00Å
C5	H5	sing	1.09Å	0.00Å
C8	H6	sing	1.09Å	0.00Å
C8	H7	sing	1.09Å	0.00Å
C9	H8	sing	1.09Å	0.00Å
C9	H9	sing	1.09Å	0.00Å
C10	H10	sing	1.09Å	0.00Å
C10	H11	sing	1.09Å	0.00Å
C11	H16	sing	1.09Å	0.00Å
C11	H17	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	121.8°	120.4°
C	C1	N1	116.8°	120.4°
C1	C	H12	109.5°	109.5°
C1	C	H13	109.4°	109.5°
C1	C	H14	109.5°	109.5°
C2	C1	N1	121.3°	119.2°
C1	C2	C3	118.0°	118.3°
C1	C2	H15	121.0°	120.8°
C1	N1	C4	115.1°	121.0°
C2	C3	N2	121.8°	120.6°
C2	C3	N	121.8°	118.9°
C3	C2	H15	121.0°	120.8°
N1	C4	N	128.9°	121.8°
N1	C4	H1	115.6°	119.1°
N2	C3	N	116.3°	120.5°
C3	N2	C7	65.9°	111.0°
C3	N2	C11	65.9°	111.0°
C3	N	C4	114.9°	120.7°
N	C4	H1	115.6°	119.1°
H12	C	H13	109.5°	109.4°
H12	C	H14	109.4°	109.5°
H13	C	H14	109.5°	109.5°
N2	C7	C5	90.0°	111.8°
C7	N2	C11	0.0°	114.8°
N2	C7	H2	90.0°	109.1°
N2	C7	H3	90.0°	109.0°
C7	C5	C8	90.0°	109.0°
C5	C7	H2	90.0°	109.0°
C5	C7	H3	90.0°	109.0°
C7	C5	H4	90.0°	109.5°
C7	C5	H5	90.0°	109.5°
C5	C8	C9	90.0°	112.6°
C8	C5	H4	90.0°	109.6°
C8	C5	H5	90.0°	109.6°
C5	C8	H6	90.0°	108.9°
C5	C8	H7	90.0°	108.9°
C8	C9	C10	90.0°	112.0°
C9	C8	H6	90.0°	108.8°
C9	C8	H7	90.0°	108.9°
C8	C9	H8	90.0°	109.0°
C8	C9	H9	90.0°	109.0°
C9	C10	C11	90.0°	111.7°
C10	C9	H8	90.0°	109.0°
C10	C9	H9	90.0°	109.0°
C9	C10	H10	90.0°	109.0°
C9	C10	H11	90.0°	109.1°
C10	C11	N2	90.0°	108.0°
C11	C10	H10	90.0°	109.1°
C11	C10	H11	90.0°	109.0°
C10	C11	H16	90.0°	109.7°
C10	C11	H17	90.0°	109.8°
N2	C11	H16	90.0°	109.7°
N2	C11	H17	90.0°	109.8°
H2	C7	H3	90.0°	109.0°
H4	C5	H5	90.0°	109.6°
H6	C8	H7	90.0°	108.7°
H8	C9	H9	90.0°	108.9°
H10	C10	H11	90.0°	109.0°
H16	C11	H17	90.0°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	N1	178.7°	180.0°
C	C1	C2	C3	177.9°	179.8°
C	C1	N1	C4	178.2°	180.0°
C1	C	H12	H13	120.0°	120.0°
C1	C	H12	H14	120.0°	120.0°
C1	C	H13	H14	120.0°	120.1°
C	C1	C2	H15	2.1°	0.1°
C1	C2	C3	H15	180.0°	179.7°
C2	C1	N1	C4	0.5°	0.0°
C1	C2	C3	N2	178.7°	180.0°
C1	C2	C3	N	0.5°	0.5°
C2	C1	C	H12	178.7°	90.0°
C2	C1	C	H13	58.7°	150.0°
C2	C1	C	H14	61.3°	30.0°
N1	C1	C2	C3	0.8°	0.2°
C1	N1	C4	N	0.1°	0.0°
C1	N1	C4	H1	179.9°	179.7°
N1	C1	C	H12	0.0°	90.0°
N1	C1	C	H13	120.0°	29.9°
N1	C1	C	H14	120.0°	150.0°
N1	C1	C2	H15	179.3°	179.9°
C2	C3	N2	N	179.2°	179.5°
C2	C3	N	C4	0.0°	0.5°
C2	C3	N2	C7	81.5°	179.5°
C2	C3	N2	C11	81.5°	51.6°
N1	C4	N	C3	0.4°	0.3°
N1	C4	N	H1	180.0°	179.7°
N2	C3	N	C4	179.3°	180.0°
N2	C3	C2	H15	1.3°	0.3°
C3	N2	C7	C11	90.0°	126.9°
C3	N2	C7	C5	90.0°	170.8°
C3	N2	C11	C10	90.0°	150.3°
C3	N2	C7	H2	90.0°	50.2°
C3	N2	C7	H3	90.0°	68.6°
C3	N2	C11	H16	90.0°	90.1°
C3	N2	C11	H17	90.0°	30.7°
C3	N	C4	H1	179.6°	179.9°
N	C3	C2	H15	179.5°	179.8°
N	C3	N2	C7	97.7°	0.1°
N	C3	N2	C11	97.7°	128.9°
H12	C	H13	H14	120.0°	120.0°
N2	C7	C5	H2	90.0°	120.6°
N2	C7	C5	H3	90.0°	120.5°
N2	C7	C5	C8	90.0°	77.4°
C7	N2	C11	C10	90.0°	82.7°
N2	C7	H2	H3	90.0°	118.9°
N2	C7	C5	H4	90.0°	42.5°
N2	C7	C5	H5	90.0°	162.8°
C7	N2	C11	H16	90.0°	36.8°
C7	N2	C11	H17	90.0°	157.6°
C7	C5	C8	H4	90.0°	119.9°
C7	C5	C8	H5	90.0°	119.9°
C7	C5	C8	C9	90.0°	93.0°
C5	C7	N2	C11	90.0°	62.2°
C5	C7	H2	H3	90.0°	118.8°
C7	C5	H4	H5	90.0°	120.2°
C7	C5	C8	H6	90.0°	146.2°
C7	C5	C8	H7	90.0°	27.8°
C5	C8	C9	H6	90.0°	120.8°
C5	C8	C9	H7	90.0°	120.8°
C5	C8	C9	C10	90.0°	41.5°
C8	C5	C7	H2	90.0°	162.0°
C8	C5	C7	H3	90.0°	43.2°
C8	C5	H4	H5	90.0°	120.3°
C5	C8	H6	H7	90.0°	118.5°
C5	C8	C9	H8	90.0°	79.1°
C5	C8	C9	H9	90.0°	162.2°
C8	C9	C10	H8	90.0°	120.7°
C8	C9	C10	H9	90.0°	120.6°
C8	C9	C10	C11	90.0°	41.0°
C9	C8	C5	H4	90.0°	26.8°
C9	C8	C5	H5	90.0°	147.1°
C9	C8	H6	H7	90.0°	118.4°
C8	C9	H8	H9	90.0°	118.8°
C8	C9	C10	H10	90.0°	79.6°
C8	C9	C10	H11	90.0°	161.5°
C9	C10	C11	H10	90.0°	120.6°
C9	C10	C11	H11	90.0°	120.5°
C9	C10	C11	N2	90.0°	95.0°
C10	C9	C8	H6	90.0°	162.4°
C10	C9	C8	H7	90.0°	79.3°
C10	C9	H8	H9	90.0°	118.8°
C9	C10	H10	H11	90.0°	118.9°
C9	C10	C11	H16	90.0°	24.5°
C9	C10	C11	H17	90.0°	145.3°
C10	C11	N2	H16	90.0°	119.6°
C10	C11	N2	H17	90.0°	119.7°
C11	C10	C9	H8	90.0°	161.6°
C11	C10	C9	H9	90.0°	79.6°
C11	C10	H10	H11	90.0°	118.9°
C10	C11	H16	H17	90.0°	120.7°
C11	N2	C7	H2	90.0°	177.1°
C11	N2	C7	H3	90.0°	58.3°
N2	C11	C10	H10	90.0°	25.6°
N2	C11	C10	H11	90.0°	144.4°
N2	C11	H16	H17	90.0°	120.8°
H2	C7	C5	H4	90.0°	78.1°
H2	C7	C5	H5	90.0°	42.1°
H3	C7	C5	H4	90.0°	163.0°
H3	C7	C5	H5	90.0°	76.7°
H4	C5	C8	H6	90.0°	94.0°
H4	C5	C8	H7	90.0°	147.7°
H5	C5	C8	H6	90.0°	26.3°
H5	C5	C8	H7	90.0°	92.0°
H6	C8	C9	H8	90.0°	41.7°
H6	C8	C9	H9	90.0°	77.0°
H7	C8	C9	H8	90.0°	160.0°
H7	C8	C9	H9	90.0°	41.3°
H8	C9	C10	H10	90.0°	41.0°
H8	C9	C10	H11	90.0°	77.8°
H9	C9	C10	H10	90.0°	159.7°
H9	C9	C10	H11	90.0°	40.9°
H10	C10	C11	H16	90.0°	145.1°
H10	C10	C11	H17	90.0°	94.1°
H11	C10	C11	H16	90.0°	96.0°
H11	C10	C11	H17	90.0°	24.7°

Release date:	2016-02-17
Definition date:	2015-02-11
Last modified:	2016-02-12
Release status:	REL
Processing site:	EBI
Derived from:	4Y3P