GIC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	CC	sing	1.51Å	1.49Å
C	OXT	sing	1.34Å	1.43Å
N1	C1	sing	1.47Å	1.34Å
O	C	doub	1.21Å	1.24Å
C1	C2	sing	1.53Å	1.52Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
N	C2	sing	1.47Å	1.47Å
N	H	sing	1.01Å	1.00Å
O1	C3	doub	1.21Å	1.23Å
C2	H15	sing	1.09Å	1.10Å
N2	C6	sing	1.37Å	1.35Å	Aromatic
N2	HN2	sing	0.97Å	1.00Å
C3	N1	sing	1.35Å	1.37Å
C3	C4	sing	1.51Å	1.53Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C5	C4	sing	1.51Å	1.52Å
C5	C6	doub	1.34Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	N2	sing	1.38Å	1.34Å	Aromatic
C7	C12	sing	1.41Å	1.38Å	Aromatic
C8	C7	doub	1.39Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C8	sing	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
CC	N1	sing	1.47Å	1.45Å
CC	HC	sing	1.09Å	1.10Å
CC	HCC	sing	1.09Å	1.10Å
C10	C11	sing	1.37Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	doub	1.40Å	1.39Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C5	sing	1.46Å	1.40Å	Aromatic
N	H2	sing	1.01Å	1.00Å
C2	H16	sing	1.09Å	1.10Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CC	C	OXT	120.6°	120.0°
CC	C	O	118.9°	120.0°
C	CC	N1	119.5°	109.5°
C	CC	HC	106.3°	109.5°
C	CC	HCC	106.3°	109.5°
OXT	C	O	120.5°	120.0°
C	OXT	HXT	109.5°	117.0°
N1	C1	C2	120.3°	109.5°
N1	C1	H1	106.0°	109.4°
N1	C1	H1A	106.0°	109.5°
C1	N1	C3	130.8°	120.0°
C1	N1	CC	114.2°	120.0°
C2	C1	H1	106.0°	109.5°
C2	C1	H1A	106.0°	109.5°
C1	C2	N	118.4°	109.4°
C1	C2	H15	106.6°	109.5°
C1	C2	H16	106.6°	109.5°
H1	C1	H1A	112.7°	109.5°
C2	N	H	109.5°	111.0°
N	C2	H15	106.6°	109.5°
C2	N	H2	109.5°	110.9°
N	C2	H16	106.6°	109.5°
H	N	H2	109.5°	111.0°
O1	C3	N1	121.8°	119.9°
O1	C3	C4	118.7°	120.0°
H15	C2	H16	112.2°	109.5°
C6	N2	HN2	124.6°	125.0°
N2	C6	C5	107.8°	109.9°
N2	C6	H6	126.1°	125.1°
C6	N2	C7	110.8°	109.9°
HN2	N2	C7	124.6°	125.1°
N1	C3	C4	119.5°	120.0°
C3	N1	CC	114.3°	120.0°
C3	C4	H4	106.1°	109.4°
C3	C4	H4A	106.1°	109.5°
C3	C4	C5	119.8°	109.4°
H4	C4	H4A	112.6°	109.5°
H4	C4	C5	106.2°	109.4°
H4A	C4	C5	106.2°	109.5°
C4	C5	C6	125.7°	126.5°
C4	C5	C12	128.1°	126.5°
C5	C6	H6	126.1°	125.0°
C6	C5	C12	106.1°	107.1°
N2	C7	C12	106.9°	107.2°
N2	C7	C8	131.8°	133.5°
C12	C7	C8	121.3°	119.4°
C7	C12	C11	120.9°	119.9°
C7	C12	C5	108.4°	106.0°
C7	C8	H8	120.9°	120.2°
C7	C8	C9	118.3°	119.7°
H8	C8	C9	120.8°	120.1°
C8	C9	C10	120.2°	120.7°
C8	C9	H9	119.9°	119.7°
C10	C9	H9	119.9°	119.6°
C9	C10	C11	121.8°	120.5°
C9	C10	H10	119.1°	119.7°
N1	CC	HC	106.2°	109.5°
N1	CC	HCC	106.3°	109.5°
HC	CC	HCC	112.5°	109.5°
C11	C10	H10	119.2°	119.8°
C10	C11	C12	117.5°	119.8°
C10	C11	H11	121.3°	120.1°
C12	C11	H11	121.2°	120.1°
C11	C12	C5	130.7°	134.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CC	C	OXT	O	180.0°	179.7°
C	CC	N1	C1	125.3°	90.0°
C	CC	N1	C3	46.4°	90.0°
C	CC	N1	HC	120.0°	120.0°
C	CC	N1	HCC	120.0°	120.0°
C	CC	HC	HCC	115.9°	120.0°
CC	C	OXT	HXT	180.0°	180.0°
OXT	C	CC	N1	61.0°	180.0°
OXT	C	CC	HC	59.0°	60.0°
OXT	C	CC	HCC	179.0°	60.0°
N1	C1	C2	H1	120.0°	120.0°
N1	C1	C2	H1A	120.0°	120.0°
N1	C1	H1	H1A	115.5°	119.9°
N1	C1	C2	N	15.5°	180.0°
C1	N1	C3	O1	151.2°	0.0°
N1	C1	C2	H15	104.5°	60.0°
C1	N1	C3	CC	170.0°	180.0°
C1	N1	C3	C4	27.0°	180.0°
C1	N1	CC	HC	5.3°	30.0°
C1	N1	CC	HCC	114.7°	150.0°
N1	C1	C2	H16	135.5°	60.0°
O	C	CC	N1	119.0°	0.3°
O	C	CC	HC	121.0°	119.7°
O	C	CC	HCC	1.0°	120.3°
O	C	OXT	HXT	0.0°	0.3°
C2	C1	H1	H1A	115.5°	120.1°
C1	C2	N	H15	120.0°	120.0°
C1	C2	N	H16	120.0°	120.0°
C1	C2	N	H	180.0°	56.0°
C1	C2	H15	H16	116.3°	120.0°
C2	C1	N1	C3	49.7°	90.0°
C2	C1	N1	CC	140.3°	90.0°
C1	C2	N	H2	60.0°	180.0°
H1	C1	C2	N	135.5°	60.0°
H1	C1	C2	H15	15.5°	180.0°
H1	C1	N1	C3	70.4°	149.9°
H1	C1	N1	CC	99.7°	30.0°
H1	C1	C2	H16	104.5°	60.0°
H1A	C1	C2	N	104.5°	60.0°
H1A	C1	C2	H15	135.5°	60.0°
H1A	C1	N1	C3	169.7°	30.0°
H1A	C1	N1	CC	20.3°	150.0°
H1A	C1	C2	H16	15.5°	180.0°
C2	N	H	H2	120.0°	123.9°
N	C2	H15	H16	116.3°	120.0°
H	N	C2	H15	60.0°	64.0°
H	N	C2	H16	60.0°	176.0°
O1	C3	N1	C4	178.2°	179.9°
O1	C3	C4	H4	170.3°	120.0°
O1	C3	C4	H4A	69.7°	120.0°
O1	C3	C4	C5	50.3°	0.1°
O1	C3	N1	CC	38.7°	180.0°
H15	C2	N	H2	180.0°	60.0°
C6	N2	HN2	C7	180.0°	179.7°
N2	C6	C5	C4	178.1°	180.0°
N2	C6	C5	H6	180.0°	180.0°
C6	N2	C7	C12	0.1°	0.0°
C6	N2	C7	C8	180.0°	179.9°
N2	C6	C5	C12	1.1°	0.4°
HN2	N2	C6	C5	179.4°	180.0°
HN2	N2	C6	H6	0.6°	0.0°
HN2	N2	C7	C12	179.9°	179.7°
HN2	N2	C7	C8	0.0°	0.3°
N1	C3	C4	H4	11.5°	60.1°
N1	C3	C4	H4A	108.5°	59.9°
N1	C3	C4	C5	131.5°	180.0°
C3	N1	CC	HC	166.4°	150.0°
C3	N1	CC	HCC	73.6°	30.0°
C3	C4	H4	H4A	115.7°	120.0°
C3	C4	H4	C5	128.5°	119.9°
C3	C4	H4A	C5	128.5°	120.0°
C3	C4	C5	C6	80.1°	95.0°
C4	C3	N1	CC	143.1°	0.1°
C3	C4	C5	C12	103.5°	85.4°
H4	C4	H4A	C5	115.8°	120.0°
H4	C4	C5	C6	39.9°	145.1°
H4	C4	C5	C12	136.6°	34.5°
H4A	C4	C5	C6	159.9°	25.0°
H4A	C4	C5	C12	16.5°	154.5°
C4	C5	C6	C12	177.1°	179.6°
C4	C5	C6	H6	1.9°	0.0°
C4	C5	C12	C7	178.1°	180.0°
C4	C5	C12	C11	2.5°	0.4°
C5	C6	N2	C7	0.6°	0.2°
C6	C5	C12	C7	1.1°	0.4°
C6	C5	C12	C11	179.5°	180.0°
H6	C6	N2	C7	179.4°	179.8°
H6	C6	C5	C12	179.0°	179.6°
N2	C7	C12	C8	179.9°	180.0°
N2	C7	C8	H8	0.3°	0.1°
N2	C7	C8	C9	179.7°	180.0°
N2	C7	C12	C11	179.8°	180.0°
N2	C7	C12	C5	0.8°	0.2°
C12	C7	C8	H8	179.8°	180.0°
C12	C7	C8	C9	0.2°	0.0°
C7	C12	C11	C10	0.0°	0.0°
C7	C12	C11	C5	179.3°	179.6°
C7	C12	C11	H11	180.0°	180.0°
C7	C8	H8	C9	180.0°	180.0°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	H9	179.8°	180.0°
C8	C7	C12	C11	0.1°	0.0°
C8	C7	C12	C5	179.3°	179.7°
H8	C8	C9	C10	179.8°	180.0°
H8	C8	C9	H9	0.3°	0.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H10	179.9°	180.0°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	C12	0.0°	0.0°
C9	C10	C11	H11	180.0°	180.0°
H9	C9	C10	C11	179.9°	180.0°
H9	C9	C10	H10	0.2°	0.0°
N1	CC	HC	HCC	115.9°	120.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C5	179.3°	179.7°
H10	C10	C11	C12	180.0°	179.9°
H10	C10	C11	H11	0.0°	0.0°
H11	C11	C12	C5	0.7°	0.4°
H2	N	C2	H16	60.0°	60.0°

Definition date:	2010-10-14
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	3O3A