LD4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	doub	1.39Å	1.42Å	Aromatic
C	C3	sing	1.39Å	1.41Å	Aromatic
C1	N	sing	1.32Å	1.35Å	Aromatic
C3	N1	doub	1.32Å	1.36Å	Aromatic
N	C2	doub	1.32Å	1.41Å	Aromatic
N1	C2	sing	1.32Å	1.41Å	Aromatic
C2	N2	sing	1.38Å	1.40Å
N2	C4	sing	1.46Å	1.49Å
C10	C9	sing	1.54Å	1.53Å
C10	C4	sing	1.50Å	1.55Å
C9	C8	sing	1.54Å	1.51Å
C4	C5	sing	1.54Å	1.58Å
C8	C7	sing	1.51Å	1.51Å
C5	C6	sing	1.45Å	1.54Å
C7	C6	sing	1.54Å	1.52Å
C4	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C	H12	sing	1.08Å	1.08Å
C1	H13	sing	1.08Å	1.08Å
C3	H14	sing	1.08Å	1.08Å
C9	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
N2	H17	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C3	116.3°	118.5°
C	C1	N	123.8°	119.2°
C1	C	H12	121.8°	120.8°
C	C1	H13	118.1°	120.3°
C	C3	N1	123.6°	119.2°
C3	C	H12	121.9°	120.7°
C	C3	H14	118.2°	120.4°
C1	N	C2	116.2°	120.7°
N	C1	H13	118.1°	120.4°
C3	N1	C2	116.3°	120.7°
N1	C3	H14	118.2°	120.4°
N	C2	N1	123.8°	121.6°
N	C2	N2	115.7°	119.2°
N1	C2	N2	120.5°	119.2°
C2	N2	C4	123.4°	120.0°
C2	N2	H17	105.9°	120.0°
N2	C4	C10	108.5°	109.8°
N2	C4	C5	110.6°	109.6°
N2	C4	H1	108.5°	109.6°
C4	N2	H17	105.9°	120.0°
C9	C10	C4	118.8°	112.5°
C10	C9	C8	110.7°	112.8°
C9	C10	H10	107.1°	108.9°
C9	C10	H11	107.1°	108.9°
C10	C9	H15	109.1°	108.8°
C10	C9	H16	109.2°	108.8°
C10	C4	C5	113.9°	108.5°
C10	C4	H1	107.8°	109.6°
C4	C10	H10	107.1°	108.8°
C4	C10	H11	107.1°	108.9°
C9	C8	C7	109.5°	112.5°
C9	C8	H8	109.5°	108.9°
C9	C8	H9	109.4°	108.8°
C8	C9	H15	109.2°	108.8°
C8	C9	H16	109.2°	108.8°
C4	C5	C6	116.1°	112.4°
C5	C4	H1	107.5°	109.6°
C4	C5	H2	107.8°	108.9°
C4	C5	H3	107.8°	108.8°
C8	C7	C6	114.3°	108.5°
C8	C7	H6	108.2°	109.6°
C8	C7	H7	108.2°	109.8°
C7	C8	H8	109.5°	108.9°
C7	C8	H9	109.5°	108.9°
C5	C6	C7	110.6°	112.4°
C6	C5	H2	107.8°	108.9°
C6	C5	H3	107.8°	108.9°
C5	C6	H4	109.2°	108.9°
C5	C6	H5	109.2°	108.9°
C7	C6	H4	109.2°	108.8°
C7	C6	H5	109.2°	108.8°
C6	C7	H6	108.2°	109.6°
C6	C7	H7	108.3°	109.6°
H2	C5	H3	109.5°	108.9°
H4	C6	H5	109.5°	108.9°
H6	C7	H7	109.5°	109.7°
H8	C8	H9	109.5°	108.8°
H10	C10	H11	109.5°	108.7°
H15	C9	H16	109.5°	108.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C3	H12	180.0°	179.9°
C	C1	N	H13	180.0°	180.0°
C1	C	C3	N1	0.3°	0.0°
C	C1	N	C2	0.3°	0.0°
C1	C	C3	H14	179.7°	180.0°
C3	C	C1	N	0.3°	0.0°
C	C3	N1	H14	180.0°	179.9°
C	C3	N1	C2	0.3°	0.0°
C3	C	C1	H13	179.7°	180.0°
C1	N	C2	N1	0.3°	0.0°
C1	N	C2	N2	179.5°	180.0°
N	C1	C	H12	179.7°	180.0°
C3	N1	C2	N	0.3°	0.0°
C3	N1	C2	N2	179.4°	180.0°
N1	C3	C	H12	179.7°	180.0°
N	C2	N1	N2	179.2°	180.0°
N	C2	N2	C4	179.1°	0.0°
C2	N	C1	H13	179.7°	180.0°
N	C2	N2	H17	57.2°	180.0°
N1	C2	N2	C4	1.7°	180.0°
C2	N1	C3	H14	179.8°	179.9°
N1	C2	N2	H17	123.6°	0.0°
C2	N2	C4	H17	121.9°	179.9°
C2	N2	C4	C10	97.7°	85.8°
C2	N2	C4	C5	136.8°	155.0°
C2	N2	C4	H1	19.1°	34.7°
N2	C4	C10	C9	48.3°	146.0°
N2	C4	C10	C5	123.6°	119.9°
N2	C4	C10	H1	117.3°	120.5°
N2	C4	C5	H1	118.2°	120.4°
N2	C4	C5	C6	112.9°	160.1°
N2	C4	C5	H2	8.0°	79.2°
N2	C4	C5	H3	126.1°	39.4°
N2	C4	C10	H10	73.0°	25.2°
N2	C4	C10	H11	169.6°	93.2°
C9	C10	C4	H10	121.3°	120.8°
C9	C10	C4	H11	121.3°	120.8°
C10	C9	C8	H15	120.2°	120.8°
C10	C9	C8	H16	120.2°	120.8°
C9	C10	C4	C5	75.2°	94.1°
C10	C9	C8	C7	62.5°	41.7°
C9	C10	C4	H1	165.6°	25.5°
C10	C9	C8	H8	57.6°	162.5°
C10	C9	C8	H9	177.5°	79.0°
C9	C10	H10	H11	115.8°	118.5°
C10	C9	H15	H16	119.4°	118.3°
C4	C10	C9	C8	84.4°	41.7°
C10	C4	C5	H1	119.3°	119.6°
C10	C4	C5	C6	9.5°	79.9°
C10	C4	C5	H2	130.4°	40.8°
C10	C4	C5	H3	111.5°	159.3°
C4	C10	H10	H11	115.8°	118.5°
C4	C10	C9	H15	155.4°	162.6°
C4	C10	C9	H16	35.8°	79.1°
C10	C4	N2	H17	24.2°	94.1°
C9	C8	C7	H8	120.0°	120.8°
C9	C8	C7	H9	120.0°	120.7°
C9	C8	C7	C6	78.4°	94.1°
C9	C8	C7	H6	160.9°	25.5°
C9	C8	C7	H7	42.3°	146.1°
C9	C8	H8	H9	120.0°	118.5°
C8	C9	C10	H10	154.3°	162.5°
C8	C9	C10	H11	36.9°	79.1°
C8	C9	H15	H16	119.5°	118.4°
C4	C5	C6	H2	120.9°	120.7°
C4	C5	C6	H3	121.0°	120.7°
C4	C5	C6	C7	58.7°	61.9°
C4	C5	H2	H3	117.0°	118.5°
C4	C5	C6	H4	178.8°	177.3°
C4	C5	C6	H5	61.5°	58.7°
C5	C4	C10	H10	163.4°	145.1°
C5	C4	C10	H11	46.1°	26.7°
C5	C4	N2	H17	101.3°	25.0°
C8	C7	C6	C5	97.1°	80.0°
C8	C7	C6	H6	120.7°	119.7°
C8	C7	C6	H7	120.7°	119.9°
C8	C7	C6	H4	142.8°	159.2°
C8	C7	C6	H5	23.1°	40.7°
C8	C7	H6	H7	117.8°	120.6°
C7	C8	H8	H9	120.0°	118.5°
C7	C8	C9	H15	177.4°	79.1°
C7	C8	C9	H16	57.7°	162.6°
C5	C6	C7	H4	120.2°	120.8°
C5	C6	C7	H5	120.2°	120.7°
C6	C5	C4	H1	128.8°	39.7°
C6	C5	H2	H3	117.0°	118.6°
C5	C6	H4	H5	119.5°	118.6°
C5	C6	C7	H6	142.2°	39.7°
C5	C6	C7	H7	23.6°	160.1°
C7	C6	C5	H2	62.3°	58.8°
C7	C6	C5	H3	179.7°	177.4°
C7	C6	H4	H5	119.5°	118.5°
C6	C7	H6	H7	117.8°	120.4°
C6	C7	C8	H8	41.6°	145.1°
C6	C7	C8	H9	161.6°	26.6°
H1	C4	C5	H2	110.2°	160.4°
H1	C4	C5	H3	7.8°	81.0°
H1	C4	C10	H10	44.3°	95.3°
H1	C4	C10	H11	73.1°	146.3°
H1	C4	N2	H17	141.0°	145.4°
H2	C5	C6	H4	57.9°	61.9°
H2	C5	C6	H5	177.6°	179.5°
H3	C5	C6	H4	60.2°	56.6°
H3	C5	C6	H5	59.5°	62.0°
H4	C6	C7	H6	22.1°	81.1°
H4	C6	C7	H7	96.5°	39.3°
H5	C6	C7	H6	97.6°	160.4°
H5	C6	C7	H7	143.8°	79.1°
H6	C7	C8	H8	79.1°	95.3°
H6	C7	C8	H9	40.9°	146.2°
H7	C7	C8	H8	162.4°	25.3°
H7	C7	C8	H9	77.6°	93.2°
H8	C8	C9	H15	62.6°	41.7°
H8	C8	C9	H16	177.7°	76.6°
H9	C8	C9	H15	57.4°	160.2°
H9	C8	C9	H16	62.3°	41.8°
H10	C10	C9	H15	34.1°	76.6°
H10	C10	C9	H16	85.5°	41.6°
H11	C10	C9	H15	83.3°	41.8°
H11	C10	C9	H16	157.1°	160.1°
H12	C	C1	H13	0.3°	0.0°
H12	C	C3	H14	0.3°	0.1°

Release date:	2019-05-08
Definition date:	2019-02-22
Last modified:	2019-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	5QOI